qmcplusplus Namespace Reference

helper functions for EinsplineSetBuilder More...

Namespaces
	C2C
	C2R
	compute
	Concurrency
	cuBLAS
	interface to cuBLAS calls for different data types S/C/D/Z
	cuBLAS_LU
	cuBLAS_MFs
	Implement selected batched BLAS1/2 calls using CUDA for different data types S/C/D/Z.
	CUDA
	interface to cuBLAS_inhouse calls for different data types S/C/D/Z
	cusolver
	interface to cusolver calls for different data types S/C/D/Z
	estimatorinput
	ewaldref
	hdf
	input
	MatrixOperators
	modernstrutil
	prevent clash with string_utils.h
	ompBLAS
	Implement selected batched and non-batched BLAS2 calls using OpenMP offload for different data types S/C/D/Z 1) column major like the BLAS fortran API 2) all the functions are synchronous, expected to be changed to asynchronous in the future.
	rocsolver
	interface to rocsolver calls for different data types S/C/D/Z
	simd
	spoinfo
	SYCL
	syclBLAS
	syclSolver
	testing
	SpaceGrid refactored for use with batched estimator design NE should be dropped when QMCHamiltonian/SpaceGrid has been deleted.
	Units

Classes
struct	A2NTransformer
class	ACForce
class	AGPDeterminant
class	AGPDeterminantBuilder
	An abstract class for wave function builders. More...
struct	AndCombine
class	AnotherInput
	Generic delgate input class. More...
class	AntiSymTensor
class	AntiSymTensor< T, 1 >
struct	ao_traits
	traits for a localized basis set; used by createBasisSet More...
struct	ao_traits< T, ORBT, 0, 0 >
	specialization for numerical-cartesian AO More...
struct	ao_traits< T, ORBT, 0, 1 >
	specialization for numerical-spherical AO More...
struct	ao_traits< T, ORBT, 1, 0 >
	specialization for GTO-cartesian AO More...
struct	ao_traits< T, ORBT, 1, 1 >
	specialization for GTO-cartesian AO More...
struct	ao_traits< T, ORBT, 2, 0 >
	specialization for STO-cartesian AO More...
struct	ao_traits< T, ORBT, 2, 1 >
	specialization for STO-spherical AO More...
class	AOBasisBuilder
	atomic basisset builder More...
struct	ApplyBConds
	Dummy template class to apply boundary conditions. More...
struct	ApplyBConds< ParticleAttrib< TinyVector< T, 3 > >, Tensor< T, 3 >, 3 >
struct	astring
class	AtomicOrbitals
class	AttribListType
struct	AxisGrid
class	Backflow_ee
class	Backflow_ee_kSpace
class	Backflow_eI
class	Backflow_eI_spin
class	BackflowBuilder
class	BackflowFunctionBase
	Base class for backflow transformations. More...
class	BackflowTransformation
struct	BandInfo
struct	BandInfoGroup
	a group of bands More...
struct	BareForce
class	BareKineticEnergy
	Evaluate the kinetic energy with a single mass. More...
struct	BasisSetBase
	base class for a basis set More...
class	BinaryNode
struct	BinaryReturn
struct	BinaryReturn< std::complex< T1 >, T1, OpMultiply >
struct	BinaryReturn< T1, std::complex< T1 >, OpMultiply >
struct	BinaryReturn< T1, T2, OpAddAssign >
struct	BinaryReturn< T1, T2, OpAnd >
struct	BinaryReturn< T1, T2, OpAssign >
struct	BinaryReturn< T1, T2, OpBitwiseAndAssign >
struct	BinaryReturn< T1, T2, OpBitwiseOrAssign >
struct	BinaryReturn< T1, T2, OpBitwiseXorAssign >
struct	BinaryReturn< T1, T2, OpDivideAssign >
struct	BinaryReturn< T1, T2, OpEQ >
struct	BinaryReturn< T1, T2, OpGE >
struct	BinaryReturn< T1, T2, OpGT >
struct	BinaryReturn< T1, T2, OpLE >
struct	BinaryReturn< T1, T2, OpLeftShift >
struct	BinaryReturn< T1, T2, OpLeftShiftAssign >
struct	BinaryReturn< T1, T2, OpLT >
struct	BinaryReturn< T1, T2, OpModAssign >
struct	BinaryReturn< T1, T2, OpMultiplyAssign >
struct	BinaryReturn< T1, T2, OpNE >
struct	BinaryReturn< T1, T2, OpOr >
struct	BinaryReturn< T1, T2, OpRightShift >
struct	BinaryReturn< T1, T2, OpRightShiftAssign >
struct	BinaryReturn< T1, T2, OpSubtractAssign >
class	BlasThreadingEnv
	service class for explicitly managing the threading of BLAS/LAPACK calls from OpenMP parallel region More...
class	BranchIO
struct	BsplineFunctor
	BsplineFunctor class for the Jastrows REAL is the real type used by offload target, it is the correct type for the mw data pointers and is also used to coerce/implicitly convert the Real type inherited OptimizableFunctorBase into that buffer if offload is off this happens too but is just an implementation quirk. More...
struct	BsplineReader
	Each SplineC2X needs a reader derived from BsplineReader. More...
class	BsplineSet
	BsplineSet is the base class for SplineC2C, SplineC2R, SplineR2R. More...
struct	CheckMatrixResult
class	ChiesaCorrection
struct	ci_configuration
struct	ci_configuration2
class	CloneManager
	Manager clones for threaded applications. More...
class	CollectablesEstimator
	Handle an ensemble average of Hamiltonian components. More...
struct	Combine1
struct	Combine1< A, Op, OpCombine >
struct	Combine1< A, Op, TreeCombine >
struct	Combine2
struct	Combine2< A, B, Op, OpCombine >
struct	Combine2< A, B, Op, TreeCombine >
struct	Combine2< bool, bool, Op, AndCombine >
struct	Combine2< bool, bool, Op, OrCombine >
struct	Combine2< int, int, Op, NullCombine >
struct	Combine2< int, int, Op, SumCombine >
struct	Combine3
struct	Combine3< A, B, C, Op, OpCombine >
struct	Combine3< A, B, C, Op, TreeCombine >
struct	CombinedTraceSample
class	ComplexExpFitClass
class	CompositeSPOSet
struct	CompositeSPOSetBuilder
struct	const_traits
struct	const_traits< double >
struct	const_traits< float >
struct	const_traits< std::complex< double > >
struct	const_traits< std::complex< float > >
class	ConstantOrbital
class	ConstantSizeMatrix
	Drop in replacement for OhmmsMatrix as a storage object backed by PooledMemory, does not support PETE. More...
class	ConstantSPOSet
	Constant SPOSet for testing purposes. More...
struct	container
struct	container_proxy
struct	container_proxy< Array< T, D > >
struct	container_proxy< Matrix< T > >
struct	container_proxy< PooledData< T > >
struct	container_proxy< std::vector< bool > >
struct	container_proxy< std::vector< T > >
struct	container_proxy< std::vector< TinyVector< T, D > > >
struct	container_proxy< Tensor< T, D > >
struct	container_proxy< TinyVector< T, D > >
struct	container_proxy< Vector< T > >
struct	container_proxy< Vector< TinyVector< T, D > > >
struct	container_traits
struct	container_traits< Array< T, D > >
struct	container_traits< boost::multi::array< T, D, Alloc > >
struct	container_traits< boost::multi::array_ref< T, D > >
struct	container_traits< Matrix< T, ALLOC > >
struct	container_traits< std::vector< T, ALLOC > >
struct	container_traits< Vector< T, ALLOC > >
class	ContextForSteps
	Thread local context for moving walkers. More...
struct	ConvertPosUnit
	Dummy template class to be specialized. More...
struct	ConvertPosUnit< ParticleAttrib< TinyVector< T, 2 > >, Tensor< T, 2 >, 2 >
	Specialized ConvertPosUnit for ParticleAttrib<T,2>, Tensor<T,2> More...
struct	ConvertPosUnit< ParticleAttrib< TinyVector< T, 3 > >, Tensor< T, 3 >, 3 >
	Specialized ConvertPosUnit for ParticleAttrib<T,3>, Tensor<T,3> More...
class	CostFunctionCrowdData
	Implements wave-function optimization. More...
struct	CoulombF2
struct	CoulombFunctor
	CoulombFunctor. More...
struct	CoulombPBCAA
	Calculates the AA Coulomb potential using PBCs. More...
class	CoulombPBCAB
	Calculates the AA Coulomb potential using PBCs. More...
struct	CoulombPotential
	CoulombPotential. More...
class	CountingGaussian
class	CountingGaussianRegion
class	CountingJastrow
class	CountingJastrowBuilder
struct	CreateLeaf
struct	CreateLeaf< Expression< T > >
struct	CreateLeaf< Matrix< T, Alloc > >
struct	CreateLeaf< ParticleAttrib< T > >
struct	CreateLeaf< Vector< T, C > >
class	Crowd
	Driver synchronized step context. More...
struct	CrystalLattice
	a class that defines a supercell in D-dimensional Euclean space. More...
struct	CSEnergyEstimator
struct	CSFData
	CSF related dataset. More...
class	CSLocalEnergyInput
class	CSUpdateBase
class	CSVMC
	Implements the VMC algorithm using umbrella sampling. More...
class	CSVMCUpdateAll
	Implements the VMC algorithm using umbrella sampling. More...
class	CSVMCUpdateAllWithDrift
class	CSVMCUpdatePbyP
	Implements the VMC algorithm More...
class	CSVMCUpdatePbyPWithDriftFast
	Implements the VMC algorithm with drift. More...
struct	CubicSplineBasisSet
class	CubicSplineEvaluator
	Perform One-Dimensional Cubic Spline Interpolation using M-relation. More...
struct	CubicSplineSingle
	A numerical functor. More...
class	CUDAAllocator
	allocator for CUDA device memory More...
class	CUDADeviceManager
	CUDA device manager. More...
struct	CUDAHostAllocator
	allocator for CUDA host pinned memory More...
struct	CUDALockedPageAllocator
	allocator locks memory pages allocated by ULPHA More...
struct	CUDAManagedAllocator
	allocator for CUDA unified memory More...
class	cuSolverInverter
	implements matrix inversion via cuSolverDN More...
class	CuspCorrection
	Formulas for applying the cusp correction. More...
class	CuspCorrectionAtomicBasis
	Handles a set of correction orbitals per atom. More...
struct	CuspCorrectionParameters
	Cusp correction parameters. More...
class	CustomizedMatrixDet
class	CustomizedMatrixDet< 1 >
class	CustomizedMatrixDet< 2 >
class	CustomizedMatrixDet< 3 >
class	CustomizedMatrixDet< 4 >
class	CustomizedMatrixDet< 5 >
class	CustomTestInput
struct	D2U
struct	DecrementLeaf
struct	default_type
class	DelayedUpdate
	implements delayed update on CPU using BLAS More...
class	DelayedUpdateBatched
	implements dirac matrix delayed update using OpenMP offload and CUDA. More...
class	DelayedUpdateCUDA
	implements delayed update on NVIDIA GPU using cuBLAS and cusolverDN More...
class	DelayedUpdateSYCL
	implements delayed update on Intel GPU using SYCL More...
class	DelegatingInput
	Generic input section delegating some inputs to other input classes. More...
class	DensityEstimator
class	DensityMatrices1B
struct	DeReference
struct	DeReference< Reference< T > >
struct	DereferenceLeaf
struct	derivEPRPABreakup
struct	DerivRPABreakup
struct	DerivYukawaBreakup
class	DescentEngine
class	DescentEngineHandle
struct	DetInverterSelector
class	DeviceManager
	orchestrate platforms (programming models) and set up the default device on each platform More...
struct	DiracComputeBenchmarkParameters
class	DiracDeterminant
class	DiracDeterminantBase
class	DiracDeterminantBatched
class	DiracDeterminantWithBackflow
	class to handle determinants with backflow More...
class	DiracMatrix
	helper class to compute matrix inversion and the log value of determinant More...
class	DiracMatrixComputeCUDA
	class defining a compute and memory resource to compute matrix inversion and the log determinants of a batch of DiracMatrixes. More...
class	DiracMatrixComputeOMPTarget
	class to compute matrix inversion and the log value of determinant of a batch of DiracMatrixes. More...
class	DistanceTable
	Abstract class to manage operations on pair data between two ParticleSets. More...
class	DistanceTableAA
	AA type of DistanceTable containing storage. More...
class	DistanceTableAB
	AB type of DistanceTable containing storage. More...
class	DMC
	DMC driver using OpenMP paragra. More...
class	DMCBatched
	Implements a DMC using particle-by-particle threaded and batched moves. More...
class	DMCDriverInput
	Input representation for DMC driver class runtime parameters. More...
class	DMCFactory
class	DMCFactoryNew
class	DMCRefEnergy
	Handle updating Eref used for calculating the trial energy. More...
class	DMCUpdateAllWithKill
class	DMCUpdateAllWithRejection
class	DMCUpdatePbyPL2
class	DMCUpdatePbyPWithRejectionFast
struct	double_hyperslab_proxy
	class to use hyperslabs in both file and memory spaces More...
struct	double_tag
class	DriftModifierBase
	this class implements drift modification More...
class	DriftModifierUNR
struct	DriverWalkerResourceCollection
	DriverWalker multi walker resource collections It currently supports VMC and DMC only. More...
struct	DTD_BConds
struct	DTD_BConds< T, 2, PPPO >
	specialization for a periodic 2D orthorombic cell More...
struct	DTD_BConds< T, 2, PPPS >
	specialization for a periodic 2D general cell with wigner-seitz==simulation cell More...
struct	DTD_BConds< T, 2, SUPERCELL_BULK >
	specialization for a periodic 2D cell More...
struct	DTD_BConds< T, 2, SUPERCELL_WIRE >
	specialization for a wire in 2D More...
struct	DTD_BConds< T, 3, PPNG >
	specialization for a slab, general cell More...
struct	DTD_BConds< T, 3, PPNG+SOA_OFFSET >
	specialization for a slab, general cell More...
struct	DTD_BConds< T, 3, PPNO >
	specialization for a slab, orthorombic cell More...
struct	DTD_BConds< T, 3, PPNO+SOA_OFFSET >
	specialization for a slab, orthorombic cell More...
struct	DTD_BConds< T, 3, PPNS >
struct	DTD_BConds< T, 3, PPNS+SOA_OFFSET >
	specialization for a slab, general cell More...
struct	DTD_BConds< T, 3, PPNX >
	specialization for a slab, general cell More...
struct	DTD_BConds< T, 3, PPNX+SOA_OFFSET >
	specialization for a slab, general cell More...
struct	DTD_BConds< T, 3, PPPG >
	specialization for a periodic 3D general cell More...
struct	DTD_BConds< T, 3, PPPG+SOA_OFFSET >
	specialization for a periodic 3D general cell More...
struct	DTD_BConds< T, 3, PPPO >
	specialization for a periodic 3D, orthorombic cell More...
struct	DTD_BConds< T, 3, PPPO+SOA_OFFSET >
	specialization for a periodic 3D, orthorombic cell More...
struct	DTD_BConds< T, 3, PPPS >
	specialization for a periodic 3D general cell with wigner-seitz==simulation cell More...
struct	DTD_BConds< T, 3, PPPS+SOA_OFFSET >
	specialization for a periodic 3D general cell with wigner-seitz==simulation cell More...
struct	DTD_BConds< T, 3, PPPX >
	specialization for a periodic 3D general cell More...
struct	DTD_BConds< T, 3, PPPX+SOA_OFFSET >
	specialization for a periodic 3D general cell More...
struct	DTD_BConds< T, 3, SUPERCELL_OPEN+SOA_OFFSET >
	specialization for an open 3D More...
struct	DTD_BConds< T, 3, SUPERCELL_WIRE >
	specialization for a wire More...
struct	DTD_BConds< T, 3, SUPERCELL_WIRE+SOA_OFFSET >
	specialization for a wire More...
struct	DualAllocator
	Generalizes the DualMemorySpace allocator This provides a limited alternative to OMPallocator for testing/benchmarking without dependence of OMPTarget/ offload. More...
class	DummyDiracDetWithMW
class	DummyDiracDetWithoutMW
struct	DummyGrid
	dummy class for templated classes More...
struct	DummyLRHandler
	LRHandler without breakup. More...
class	DummyResource
	For the sake of generic code sometimes an dummy resource is needed to pass API. More...
class	DummySPOSetWithMW
class	DummySPOSetWithoutMW
class	DynamicCoordinates
	quantum variables of all the particles More...
struct	ECPComponentBuilder
struct	ECPotentialBuilder
class	eeI_JastrowBuilder
class	Eigensolver
class	EinsplineSetBuilder
	EinsplineSet builder. More...
class	EinsplineSpinorSetBuilder
class	EnergyDensityEstimator
class	EngineHandle
struct	EPRPABreakup
struct	EslerCoulomb3D
struct	EslerCoulomb3D_ForSRCOUL
class	EstimatorManagerBase
	Class to manage a set of ScalarEstimators. More...
class	EstimatorManagerCrowd
	Thread local estimator container/accumulator. More...
class	EstimatorManagerInput
	Input type for EstimatorManagerNew Parses Estimators level of input and and delegates child estimator nodes to appropriate estimator input class Will later provide access to estimator input instances for estimator construction. More...
class	EstimatorManagerNew
	Class to manage a set of ScalarEstimators As a manager, this class handles the aggregation of data from crowds, MPI ranks and I/O logics. More...
struct	EvalLeaf1
struct	EvalLeaf2
struct	EvalLeaf3
struct	EvalLeaf4
struct	EvalLeaf5
struct	EvalLeaf6
struct	EvalLeaf7
class	EwaldHandler2D
class	EwaldHandler3D
class	EwaldHandlerQuasi2D
class	ExampleHeBuilder
class	ExampleHeComponent
class	ExpFitClass
class	Expression
class	FailCustomTestInput
class	FakeChronoClock
class	FakeEstimator
struct	FakeFunctor
class	FakeOperatorEstimator
class	FakeOptimizableObject
class	FakeRandom
class	FakeSPO
class	FakeUpdate
struct	FillData
class	FiniteDifference
class	FiniteDiffErrData
	Information for output of relative error in wavefunction derivatives vs. More...
struct	float_tag
struct	FnArcCos
struct	FnArcSin
struct	FnArcTan
struct	FnArcTan2
struct	FnCeil
struct	FnCos
struct	FnExp
struct	FnFabs
struct	FnFloor
struct	FnFmod
struct	FnHypCos
struct	FnHypSin
struct	FnHypTan
struct	FnLdexp
struct	FnLog
struct	FnLog10
struct	FnPow
struct	FnSin
struct	FnSqrt
struct	FnTan
struct	FnWhere
class	ForceBase
struct	ForceCeperley
struct	ForceChiesaPBCAA
struct	ForEach
struct	ForEach< BinaryNode< Op, A, B >, FTag, CTag >
struct	ForEach< Expression< T >, FTag, CTag >
struct	ForEach< Reference< T >, FTag, CTag >
struct	ForEach< TrinaryNode< Op, A, B, C >, FTag, CTag >
struct	ForEach< UnaryNode< Op, A >, FTag, CTag >
class	ForwardWalking
class	FreeOrbital
class	FreeOrbitalBuilder
struct	GaussianCombo
struct	GaussianTimesRN
class	GradientTest
class	GradientTestInput
class	GridExternalPotential
	This class allows one to read in an arbitrary external potential. More...
struct	Gvectors
struct	h5_space_type
	default struct to define a h5 dataspace, any intrinsic type T More...
struct	h5_space_type< std::array< T, D >, RANK >
	specialization of h5_space_type for std::array<T,D> for any intrinsic type T More...
struct	h5_space_type< std::complex< T >, RANK >
	specialization of h5_space_type for std::complex<T> More...
struct	h5_space_type< Tensor< T, D >, RANK >
	specialization of h5_space_type for Tensor<T,D> for any intrinsic type T More...
struct	h5_space_type< TinyVector< T, D >, RANK >
	specialization of h5_space_type for TinyVector<T,D> for any intrinsic type T More...
struct	h5data_proxy
	generic h5data_proxy<T> for scalar basic datatypes defined in hdf_dataspace.h Note if the dataset to be written has const specifier, T should not carry const. More...
struct	h5data_proxy< accumulator_set< T > >
struct	h5data_proxy< Array< T, D > >
struct	h5data_proxy< bool >
	specialization for bool, convert to int More...
struct	h5data_proxy< boost::multi::array< T, 1, Alloc > >
	specialization for vector<T> More...
struct	h5data_proxy< boost::multi::array< T, 2, Alloc > >
struct	h5data_proxy< boost::multi::array_ref< T, 1, Ptr > >
struct	h5data_proxy< boost::multi::array_ref< T, 2, Ptr > >
struct	h5data_proxy< double_hyperslab_proxy< CT, MAXDIM > >
struct	h5data_proxy< HDFVersion >
	specialize h5data_proxy for HDFVersion More...
struct	h5data_proxy< hyperslab_proxy< CT, RANK > >
struct	h5data_proxy< Matrix< T > >
struct	h5data_proxy< std::bitset< N > >
	specialization for std::bitset<N> More...
struct	h5data_proxy< std::ostringstream >
struct	h5data_proxy< std::string >
	Specialization for std::string. More...
struct	h5data_proxy< std::vector< bool > >
	specialization for std::vector<bool> More...
struct	h5data_proxy< std::vector< std::string > >
	Specialization for vector of strings. More...
struct	h5data_proxy< std::vector< T > >
	specialization for std::vector<T> More...
struct	h5data_proxy< Vector< T > >
	specialization for Vector<T> More...
struct	H5OrbSet
	construct a name for spline SPO set More...
class	HamiltonianFactory
	Factory class to build a many-body wavefunction. More...
class	HamiltonianPool
	Manage a collection of QMCHamiltonian objects. More...
class	HamiltonianRef
struct	HarmonicExternalPotential
class	hdf_archive
	class to handle hdf file More...
class	hdf_error_suppression
	class suppressing warnings from the HDF5 library More...
class	hdf_path
struct	HDFVersion
struct	HDFWalkerInput_0_4
class	HDFWalkerInputManager
class	HDFWalkerOutput
	Writes a set of walker configurations to an HDF5 file. More...
class	Hdispatcher
	Wrappers for dispatching to QMCHamiltonian single walker APIs or mw_ APIs. More...
struct	HEGGrid
class	HybridEngine
class	HybridRepCenterOrbitals
class	HybridRepCplx
	hybrid representation orbitals combining B-spline orbitals on a grid and atomic centered orbitals. More...
class	HybridRepReal
	hybrid representation orbitals combining B-spline orbitals on a grid and atomic centered orbitals. More...
class	HybridRepSetReader
	General HybridRepSetReader to handle any unitcell. More...
struct	hyperslab_proxy
	class to use file space hyperslab with a serialized container More...
struct	IncrementLeaf
class	InitMolecularSystem
class	Input
class	InputSection
	Input section provides basic parsing and a uniform method of access to the raw parsed input. More...
struct	Int3less
struct	Int4less
struct	IsComplex_t
struct	IsComplex_t< std::complex< T > >
class	J1OrbitalSoA
	Specialization for one-body Jastrow function using multiple functors. More...
struct	J1OrbitalSoAMultiWalkerMem
struct	J1Spin
	Specialization for one-body Jastrow function using multiple functors. More...
class	J2KECorrection
class	JastrowBuilder
	Jastrow Jastrow Builder with constraints. More...
class	JastrowTypeHelper
class	JastrowTypeHelper< BsplineFunctor< RadialJastrowBuilder::RealType >, RadialJastrowBuilder::detail::OMPTARGET >
class	JeeIOrbitalSoA
	Specialization for three-body Jastrow function using multiple functors. More...
class	KContainer
	Container for k-points. More...
class	kSpaceCoef
class	kSpaceJastrow
class	kSpaceJastrowBuilder
struct	L2Potential
	Evaluate the L2 potentials around each ion. More...
struct	L2RadialPotential
struct	LatticeAnalyzer
	generic class to analyze a Lattice More...
struct	LatticeAnalyzer< T, 1 >
	specialization for 1D lattice More...
struct	LatticeAnalyzer< T, 2 >
	specialization for 2D lattice More...
struct	LatticeAnalyzer< T, 3 >
	specialization for 3D lattice More...
class	LatticeDeviationEstimator
	lattice deviation estimator More...
class	LatticeGaussianProduct
	A composite Orbital. More...
class	LatticeGaussianProductBuilder
	LatticeGaussianProduct LatticeGaussianProduct Builder with constraints. More...
class	LatticeParser
class	LatticeXMLWriter
class	LCAOrbitalBuilder
	SPOSetBuilder using new LCAOrbitalSet and Soa versions. More...
struct	LCAOrbitalSet
	class to handle linear combinations of basis orbitals used to evaluate the Dirac determinants. More...
class	LCAOrbitalSetWithCorrection
	class to add cusp correction to LCAOrbitalSet. More...
class	LCAOSpinorBuilder
struct	LeafFunctor
struct	LeafFunctor< ForwardIterator, DereferenceLeaf >
struct	LeafFunctor< Matrix< T, Alloc >, EvalLeaf2 >
struct	LeafFunctor< Matrix< T, Alloc >, SizeLeaf2 >
struct	LeafFunctor< ParticleAttrib< T >, EvalLeaf1 >
struct	LeafFunctor< ParticleAttrib< T >, SizeLeafPA >
struct	LeafFunctor< Scalar< T >, DecrementLeaf >
struct	LeafFunctor< Scalar< T >, DereferenceLeaf >
struct	LeafFunctor< Scalar< T >, EvalLeaf1 >
struct	LeafFunctor< Scalar< T >, EvalLeaf2 >
struct	LeafFunctor< Scalar< T >, EvalLeaf3 >
struct	LeafFunctor< Scalar< T >, EvalLeaf4 >
struct	LeafFunctor< Scalar< T >, EvalLeaf5 >
struct	LeafFunctor< Scalar< T >, EvalLeaf6 >
struct	LeafFunctor< Scalar< T >, EvalLeaf7 >
struct	LeafFunctor< Scalar< T >, IncrementLeaf >
struct	LeafFunctor< Scalar< T >, SizeLeaf >
struct	LeafFunctor< Scalar< T >, SizeLeaf2 >
struct	LeafFunctor< Scalar< T >, SizeLeafPA >
struct	LeafFunctor< T, DecrementLeaf >
struct	LeafFunctor< T, IncrementLeaf >
struct	LeafFunctor< Vector< T, C >, EvalLeaf1 >
struct	LeafFunctor< Vector< T, C >, SizeLeaf >
struct	LinearGrid
	One-Dimensional linear-grid. More...
class	LinearMethod
class	LinearOrbital
struct	ListenerOption
	Convenience container for common optional element to mw_eval.._impl. More...
class	ListenerVector
	An object of this type is a listener expecting a callback to the report function with a vector of values, the convention being 1 per particle, called once per walker per component. More...
class	LMYEngineHandle
struct	LocalECPotential
	Evaluate the local potentials (either pseudo or full core) around each ion. More...
class	LocalEnergyEstimator
	Class to accumulate the local energy and components. More...
class	LocalEnergyInput
struct	LocalEnergyOnlyEstimator
	Estimator for local energy only. More...
struct	LogGrid
	One-Dimensional logarithmic-grid. More...
struct	LogGridLight
struct	LogGridZero
	One-Dimensional logarithmic-grid starting at the origin (Used in Siesta). More...
struct	LogToValue
	evaluate psi based on log(psi) More...
struct	LogToValue< std::complex< T > >
struct	LoneElectron
class	LoopTimer
class	LPQHIBasis
	A derivative of LRBasis class to provide the functionality of the LPQHI basis. More...
class	LPQHISRCoulombBasis
	A derivative of LRBasis class to provide the functionality of the LPQHI basis. More...
struct	LRBasis
	Base-class for long-range breakups. More...
struct	LRBreakup
class	LRBreakupParameters
class	LRBreakupParameters< T, 3 >
struct	LRCoulombSingleton
struct	LRHandlerBase
	base class for LRHandlerTemp<FUNC,BASIS> and DummyLRHanlder<typename Func> More...
class	LRHandlerSRCoulomb
class	LRHandlerTemp
struct	LRRPABFeeHandlerTemp
struct	LRRPAHandlerTemp
struct	magLess
class	MagnetizationDensity
	Magnetization density estimator for non-collinear spin calculations. More...
class	MagnetizationDensityInput
struct	MakeReturn
struct	Mallocator
struct	maptest
class	Matrix
struct	MCCoords
struct	MCCoords< CoordsType::POS >
struct	MCCoords< CoordsType::POS_SPIN >
struct	MCDataType
	Monte Carlo Data of an ensemble. More...
class	MCPopulation
struct	MCSample
	store minimum Walker data More...
class	MCWalkerConfiguration
	A set of walkers that are to be advanced by Metropolis Monte Carlo. More...
class	MemoryResource
class	MinimalHamiltonianPool
class	MinimalParticlePool
	This should be the minimal ParticleSetPool for integration tests. More...
class	MinimalWaveFunctionPool
class	MinTest
class	MomentumDistribution
	Class that collects momentum distribution of electrons. More...
class	MomentumDistributionInput
	Native representation for Momentum Distribution Estimators inputs. More...
class	MomentumEstimator
class	MPC
	Calculates the Model Periodic Coulomb potential using PBCs. More...
class	MPIExceptionWrapper
class	MPIObjectBase
	Base class for any object which needs to know about a MPI communicator. More...
class	MultiDiracDeterminant
struct	MultiFunctorAdapter
	generic functor that computes a set of 1D functors More...
class	MultiQuinticSpline1D
	multivalue implementation for OneDimQuintic Real valued only calling any eval method with r >= r_max will throw an exception More...
class	MultiSlaterDetTableMethod
	An AntiSymmetric WaveFunctionComponent composed of a linear combination of SlaterDeterminants. More...
class	MultiWalkerDispatchers
class	MultiWalkerTalker
class	NaNguard
class	NativePrint
	This wrapper is to allow us to leave the user facing operator<< for classes alone. More...
class	NeighborLists
class	NEReferencePoints
	This class creates, contains, and writes both user and machine readable referencepoints. More...
class	NESpaceGrid
struct	NLPPJob
	meta data for NLPP calculation of a pair of ion and electron This is not just meta data. More...
struct	NonLocalData
class	NonLocalECPComponent
	Contains a set of radial grid potentials around a center. More...
class	NonLocalECPotential
	Evaluate the semi local potentials. More...
struct	NonLocalTOperator
struct	NullCombine
class	NullEngineHandle
struct	NumericalGrid
	One-Dimensional numerical grid with arbitrary grid spacings. More...
class	ObservableHelper
	define ObservableHelper More...
struct	OffloadSwitches
struct	OMPallocator
	OMPallocator is an allocator with fused device and dualspace allocator functionality. More...
class	OMPDeviceManager
	OpenMP device manager. More...
class	OMPThreadCountProtectorLA
	For linear algebra only. More...
class	OneBodyDensityMatrices
	Per crowd Estimator for OneBodyDensityMatrices aka 1RDM DensityMatrices1B. More...
class	OneBodyDensityMatricesInput
	Native representation for DensityMatrices1B Estimator's inputs. More...
class	OneDimConstFunctor
	One-dimensional grid functor that returns a constant. More...
class	OneDimCubicSpline
class	OneDimCubicSplineLinearGrid
	combined OneDimCubicSpline and LinearGrid OneDimCubicSpline contains OneDimGridBase pointer and calls its virtual function members. More...
struct	OneDimGridBase
	An abstract base class to implement a One-Dimensional grid. More...
struct	OneDimGridFactory
	Factory class using Singleton pattern. More...
struct	OneDimGridFunctor
	Implement One-Dimensional function on a radial grid. More...
class	OneDimLinearSpline
	Perform One-Dimensional linear spline Interpolation. More...
struct	OneDimNumGridFunctor
	adaptor class to handle a temporary OneDimCubicSpline on a numerical grid. More...
class	OneDimQuinticSpline
class	OneMolecularOrbital
class	OneSplineOrbData
struct	OnTypesEqual
struct	OpAdd
struct	OpAddAssign
struct	OpAnd
struct	OpAssign
struct	OpBitwiseAnd
struct	OpBitwiseAndAssign
struct	OpBitwiseNot
struct	OpBitwiseOr
struct	OpBitwiseOrAssign
struct	OpBitwiseXor
struct	OpBitwiseXorAssign
struct	OpCast
struct	OpCombine
struct	OpDivide
struct	OpDivideAssign
struct	OpEQ
class	OperatorBase
	An abstract class for Local Energy operators. More...
class	OperatorEstBase
	An abstract class for gridded estimators. More...
struct	OpGE
struct	OpGT
struct	OpIdentity
struct	OpLE
struct	OpLeftShift
struct	OpLeftShiftAssign
struct	OpLT
struct	OpMod
struct	OpModAssign
struct	OpMultiply
struct	OpMultiplyAssign
struct	OpNE
struct	OpNot
struct	OpOr
struct	OpRightShift
struct	OpRightShiftAssign
struct	OpSubtract
struct	OpSubtractAssign
struct	OptimizableFunctorBase
	Base class for any functor with optimizable parameters. More...
class	OptimizableObject
struct	OpUnaryMinus
struct	OpUnaryPlus
class	OrbitalImages
	"Estimator" to produce files for orbital plotting. More...
struct	OrbitalSetTraits
	trait class to handel a set of Orbitals More...
struct	OrCombine
struct	OTAssign
struct	OTAssign< AntiSymTensor< T1, 1 >, AntiSymTensor< T2, 1 >, OP >
struct	OTAssign< AntiSymTensor< T1, 1 >, T2, OP >
struct	OTAssign< AntiSymTensor< T1, 2 >, AntiSymTensor< T2, 2 >, OP >
struct	OTAssign< AntiSymTensor< T1, 2 >, T2, OP >
struct	OTAssign< AntiSymTensor< T1, 3 >, AntiSymTensor< T2, 3 >, OP >
struct	OTAssign< AntiSymTensor< T1, 3 >, T2, OP >
struct	OTAssign< AntiSymTensor< T1, D >, AntiSymTensor< T2, D >, OP >
struct	OTAssign< AntiSymTensor< T1, D >, T2, OP >
struct	OTAssign< SymTensor< T1, 1 >, SymTensor< T2, 1 >, OP >
struct	OTAssign< SymTensor< T1, 1 >, T2, OP >
struct	OTAssign< SymTensor< T1, 2 >, SymTensor< T2, 2 >, OP >
struct	OTAssign< SymTensor< T1, 2 >, T2, OP >
struct	OTAssign< SymTensor< T1, 3 >, SymTensor< T2, 3 >, OP >
struct	OTAssign< SymTensor< T1, 3 >, T2, OP >
struct	OTAssign< SymTensor< T1, D >, SymTensor< T2, D >, OP >
struct	OTAssign< SymTensor< T1, D >, T2, OP >
struct	OTAssign< Tensor< T1, 1 >, T2, OP >
struct	OTAssign< Tensor< T1, 1 >, Tensor< T2, 1 >, OP >
struct	OTAssign< Tensor< T1, 2 >, T2, OP >
struct	OTAssign< Tensor< T1, 2 >, Tensor< T2, 2 >, OP >
struct	OTAssign< Tensor< T1, 3 >, T2, OP >
struct	OTAssign< Tensor< T1, 3 >, Tensor< T2, 3 >, OP >
struct	OTAssign< Tensor< T1, D >, T2, OP >
struct	OTAssign< Tensor< T1, D >, Tensor< T2, D >, OP >
struct	OTAssign< TinyMatrix< T1, 1, 1 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 1, 1 >, TinyMatrix< T2, 1, 1 >, OP >
struct	OTAssign< TinyMatrix< T1, 1, 2 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 1, 2 >, TinyMatrix< T2, 1, 2 >, OP >
struct	OTAssign< TinyMatrix< T1, 1, 3 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 1, 3 >, TinyMatrix< T2, 1, 3 >, OP >
struct	OTAssign< TinyMatrix< T1, 2, 1 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 2, 1 >, TinyMatrix< T2, 2, 1 >, OP >
struct	OTAssign< TinyMatrix< T1, 2, 2 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 2, 2 >, TinyMatrix< T2, 2, 2 >, OP >
struct	OTAssign< TinyMatrix< T1, 3, 1 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 3, 1 >, TinyMatrix< T2, 3, 1 >, OP >
struct	OTAssign< TinyMatrix< T1, 3, 3 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 3, 3 >, TinyMatrix< T2, 3, 3 >, OP >
struct	OTAssign< TinyMatrix< T1, 4, 4 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, 4, 4 >, TinyMatrix< T2, 4, 4 >, OP >
struct	OTAssign< TinyMatrix< T1, D1, D2 >, T2, OP >
struct	OTAssign< TinyMatrix< T1, D1, D2 >, TinyMatrix< T2, D1, D2 >, OP >
struct	OTAssign< TinyVector< std::complex< T1 >, 3 >, TinyVector< std::complex< T2 >, 3 >, OP >
struct	OTAssign< TinyVector< T1, 1 >, T2, OP >
struct	OTAssign< TinyVector< T1, 1 >, TinyVector< T2, 1 >, OP >
struct	OTAssign< TinyVector< T1, 2 >, T2, OP >
struct	OTAssign< TinyVector< T1, 2 >, TinyVector< T2, 2 >, OP >
struct	OTAssign< TinyVector< T1, 3 >, T2, OP >
struct	OTAssign< TinyVector< T1, 3 >, TinyVector< std::complex< T2 >, 3 >, OP >
struct	OTAssign< TinyVector< T1, 3 >, TinyVector< T2, 3 >, OP >
struct	OTAssign< TinyVector< T1, D >, T2, OP >
struct	OTAssign< TinyVector< T1, D >, TinyVector< T2, D >, OP >
struct	OTBinary
struct	OTBinary< AntiSymTensor< T1, 1 >, AntiSymTensor< T2, 1 >, OP >
struct	OTBinary< AntiSymTensor< T1, 1 >, T2, OP >
struct	OTBinary< AntiSymTensor< T1, 2 >, AntiSymTensor< T2, 2 >, OP >
struct	OTBinary< AntiSymTensor< T1, 2 >, T2, OP >
struct	OTBinary< AntiSymTensor< T1, 3 >, AntiSymTensor< T2, 3 >, OP >
struct	OTBinary< AntiSymTensor< T1, 3 >, T2, OP >
struct	OTBinary< AntiSymTensor< T1, D >, AntiSymTensor< T2, D >, OP >
struct	OTBinary< AntiSymTensor< T1, D >, T2, OP >
struct	OTBinary< SymTensor< T1, 1 >, SymTensor< T2, 1 >, OP >
struct	OTBinary< SymTensor< T1, 1 >, T2, OP >
struct	OTBinary< SymTensor< T1, 2 >, SymTensor< T2, 2 >, OP >
struct	OTBinary< SymTensor< T1, 2 >, T2, OP >
struct	OTBinary< SymTensor< T1, 3 >, SymTensor< T2, 3 >, OP >
struct	OTBinary< SymTensor< T1, 3 >, T2, OP >
struct	OTBinary< SymTensor< T1, D >, SymTensor< T2, D >, OP >
struct	OTBinary< SymTensor< T1, D >, T2, OP >
struct	OTBinary< SymTensor< T1, D >, Tensor< T2, D >, OP >
struct	OTBinary< T1, AntiSymTensor< T2, 1 >, OP >
struct	OTBinary< T1, AntiSymTensor< T2, 2 >, OP >
struct	OTBinary< T1, AntiSymTensor< T2, 3 >, OP >
struct	OTBinary< T1, AntiSymTensor< T2, D >, OP >
struct	OTBinary< T1, SymTensor< T2, 1 >, OP >
struct	OTBinary< T1, SymTensor< T2, 2 >, OP >
struct	OTBinary< T1, SymTensor< T2, 3 >, OP >
struct	OTBinary< T1, SymTensor< T2, D >, OP >
struct	OTBinary< T1, Tensor< T2, 1 >, OP >
struct	OTBinary< T1, Tensor< T2, 2 >, OP >
struct	OTBinary< T1, Tensor< T2, 3 >, OP >
struct	OTBinary< T1, Tensor< T2, D >, OP >
struct	OTBinary< T1, TinyMatrix< T2, 1, 1 >, OP >
struct	OTBinary< T1, TinyMatrix< T2, 1, 2 >, OP >
struct	OTBinary< T1, TinyMatrix< T2, 1, 3 >, OP >
struct	OTBinary< T1, TinyMatrix< T2, 2, 2 >, OP >
struct	OTBinary< T1, TinyMatrix< T2, 3, 3 >, OP >
struct	OTBinary< T1, TinyMatrix< T2, 4, 4 >, OP >
struct	OTBinary< T1, TinyMatrix< T2, D1, D2 >, OP >
struct	OTBinary< T1, TinyVector< T2, 1 >, OP >
struct	OTBinary< T1, TinyVector< T2, 2 >, OP >
struct	OTBinary< T1, TinyVector< T2, 3 >, OP >
struct	OTBinary< T1, TinyVector< T2, D >, OP >
struct	OTBinary< Tensor< T1, 1 >, T2, OP >
struct	OTBinary< Tensor< T1, 1 >, Tensor< T2, 1 >, OP >
struct	OTBinary< Tensor< T1, 2 >, T2, OP >
struct	OTBinary< Tensor< T1, 2 >, Tensor< T2, 2 >, OP >
struct	OTBinary< Tensor< T1, 3 >, T2, OP >
struct	OTBinary< Tensor< T1, 3 >, Tensor< T2, 3 >, OP >
struct	OTBinary< Tensor< T1, D >, SymTensor< T2, D >, OP >
struct	OTBinary< Tensor< T1, D >, T2, OP >
struct	OTBinary< Tensor< T1, D >, Tensor< T2, D >, OP >
struct	OTBinary< TinyMatrix< T1, 1, 1 >, T2, OP >
struct	OTBinary< TinyMatrix< T1, 1, 1 >, TinyMatrix< T2, 1, 1 >, OP >
struct	OTBinary< TinyMatrix< T1, 1, 2 >, T2, OP >
struct	OTBinary< TinyMatrix< T1, 1, 2 >, TinyMatrix< T2, 1, 2 >, OP >
struct	OTBinary< TinyMatrix< T1, 1, 3 >, T2, OP >
struct	OTBinary< TinyMatrix< T1, 1, 3 >, TinyMatrix< T2, 1, 3 >, OP >
struct	OTBinary< TinyMatrix< T1, 2, 2 >, T2, OP >
struct	OTBinary< TinyMatrix< T1, 2, 2 >, TinyMatrix< T2, 2, 2 >, OP >
struct	OTBinary< TinyMatrix< T1, 3, 3 >, T2, OP >
struct	OTBinary< TinyMatrix< T1, 3, 3 >, TinyMatrix< T2, 3, 3 >, OP >
struct	OTBinary< TinyMatrix< T1, 4, 4 >, T2, OP >
struct	OTBinary< TinyMatrix< T1, 4, 4 >, TinyMatrix< T2, 4, 4 >, OP >
struct	OTBinary< TinyMatrix< T1, D1, D2 >, T2, OP >
struct	OTBinary< TinyMatrix< T1, D1, D2 >, TinyMatrix< T2, D1, D2 >, OP >
struct	OTBinary< TinyVector< T1, 1 >, T2, OP >
struct	OTBinary< TinyVector< T1, 1 >, TinyVector< T2, 1 >, OP >
struct	OTBinary< TinyVector< T1, 2 >, T2, OP >
struct	OTBinary< TinyVector< T1, 2 >, TinyVector< T2, 2 >, OP >
struct	OTBinary< TinyVector< T1, 3 >, T2, OP >
struct	OTBinary< TinyVector< T1, 3 >, TinyVector< T2, 3 >, OP >
struct	OTBinary< TinyVector< T1, D >, T2, OP >
struct	OTBinary< TinyVector< T1, D >, TinyVector< T2, D >, OP >
struct	OTCDot
struct	OTCDot< T1, T2, 3 >
struct	OTCDot_CC
struct	OTCDot_CC< T1, T2, 3 >
struct	OTCross
struct	OTCross< TinyVector< T1, 3 >, TinyVector< T2, 3 > >
struct	OTCross< TinyVector< T1, D >, TinyVector< T2, D > >
struct	OTDot
struct	OTDot< AntiSymTensor< T1, 1 >, TinyVector< T2, 1 > >
struct	OTDot< AntiSymTensor< T1, 2 >, TinyVector< T2, 2 > >
struct	OTDot< AntiSymTensor< T1, 3 >, TinyVector< T2, 3 > >
struct	OTDot< AntiSymTensor< T1, D >, TinyVector< T2, D > >
struct	OTDot< SymTensor< T1, 1 >, SymTensor< T2, 1 > >
struct	OTDot< SymTensor< T1, 1 >, Tensor< T2, 1 > >
struct	OTDot< SymTensor< T1, 1 >, TinyVector< T2, 1 > >
struct	OTDot< SymTensor< T1, 2 >, SymTensor< T2, 2 > >
struct	OTDot< SymTensor< T1, 2 >, Tensor< T2, 2 > >
struct	OTDot< SymTensor< T1, 2 >, TinyVector< T2, 2 > >
struct	OTDot< SymTensor< T1, 3 >, SymTensor< T2, 3 > >
struct	OTDot< SymTensor< T1, 3 >, Tensor< T2, 3 > >
struct	OTDot< SymTensor< T1, 3 >, TinyVector< T2, 3 > >
struct	OTDot< SymTensor< T1, D >, SymTensor< T2, D > >
struct	OTDot< SymTensor< T1, D >, Tensor< T2, D > >
struct	OTDot< SymTensor< T1, D >, TinyVector< T2, D > >
struct	OTDot< Tensor< T1, 1 >, SymTensor< T2, 1 > >
struct	OTDot< Tensor< T1, 1 >, Tensor< T2, 1 > >
struct	OTDot< Tensor< T1, 1 >, TinyVector< T2, 1 > >
struct	OTDot< Tensor< T1, 2 >, SymTensor< T2, 2 > >
struct	OTDot< Tensor< T1, 2 >, Tensor< T2, 2 > >
struct	OTDot< Tensor< T1, 2 >, TinyVector< T2, 2 > >
struct	OTDot< Tensor< T1, 3 >, SymTensor< T2, 3 > >
struct	OTDot< Tensor< T1, 3 >, Tensor< T2, 3 > >
struct	OTDot< Tensor< T1, 3 >, TinyVector< T2, 3 > >
struct	OTDot< Tensor< T1, 4 >, TinyVector< T2, 4 > >
struct	OTDot< Tensor< T1, D >, SymTensor< T2, D > >
struct	OTDot< Tensor< T1, D >, Tensor< T2, D > >
struct	OTDot< Tensor< T1, D >, TinyVector< T2, D > >
struct	OTDot< TinyMatrix< T1, 3, 3 >, TinyMatrix< T2, 3, 3 > >
struct	OTDot< TinyMatrix< T1, 3, 3 >, TinyVector< T2, 3 > >
struct	OTDot< TinyMatrix< T1, 4, 4 >, TinyMatrix< T2, 4, 4 > >
struct	OTDot< TinyMatrix< T1, 4, 4 >, TinyVector< T2, 4 > >
struct	OTDot< TinyMatrix< T1, D1, D2 >, TinyMatrix< T2, D2, D3 > >
struct	OTDot< TinyMatrix< T1, D1, D2 >, TinyVector< T2, D2 > >
struct	OTDot< TinyVector< std::complex< T1 >, 3 >, TinyVector< std::complex< T2 >, 3 > >
	specialization for complex-complex TinyVector More...
struct	OTDot< TinyVector< std::complex< T1 >, 3 >, TinyVector< T2, 3 > >
	specialization for complex-real TinyVector More...
struct	OTDot< TinyVector< T1, 1 >, SymTensor< T2, 1 > >
struct	OTDot< TinyVector< T1, 1 >, Tensor< T2, 1 > >
struct	OTDot< TinyVector< T1, 1 >, TinyVector< T2, 1 > >
struct	OTDot< TinyVector< T1, 2 >, AntiSymTensor< T2, 2 > >
struct	OTDot< TinyVector< T1, 2 >, SymTensor< T2, 2 > >
struct	OTDot< TinyVector< T1, 2 >, Tensor< T2, 2 > >
struct	OTDot< TinyVector< T1, 2 >, TinyVector< T2, 2 > >
struct	OTDot< TinyVector< T1, 3 >, AntiSymTensor< T2, 3 > >
struct	OTDot< TinyVector< T1, 3 >, SymTensor< T2, 3 > >
struct	OTDot< TinyVector< T1, 3 >, Tensor< T2, 3 > >
struct	OTDot< TinyVector< T1, 3 >, TinyMatrix< T2, 3, 3 > >
struct	OTDot< TinyVector< T1, 3 >, TinyVector< std::complex< T1 >, 3 > >
	specialization for real-complex TinyVector More...
struct	OTDot< TinyVector< T1, 3 >, TinyVector< T2, 3 > >
struct	OTDot< TinyVector< T1, 4 >, Tensor< T2, 4 > >
struct	OTDot< TinyVector< T1, 4 >, TinyMatrix< T2, 4, 4 > >
struct	OTDot< TinyVector< T1, 4 >, TinyVector< T2, 4 > >
struct	OTDot< TinyVector< T1, D >, AntiSymTensor< T2, D > >
struct	OTDot< TinyVector< T1, D >, SymTensor< T2, D > >
struct	OTDot< TinyVector< T1, D >, Tensor< T2, D > >
struct	OTDot< TinyVector< T1, D >, TinyVector< T2, D > >
struct	OTDot< TinyVector< T1, D1 >, TinyMatrix< T2, D1, D2 > >
struct	OuterProduct
struct	OuterProduct< TinyVector< T1, 2 >, TinyVector< T2, 2 > >
struct	OuterProduct< TinyVector< T1, 3 >, TinyVector< T2, 3 > >
struct	OuterProduct< TinyVector< T1, D >, TinyVector< T2, D > >
class	OutputMatrix
struct	Pade2ndOrderFunctor
	Pade function of . More...
struct	PadeFunctor
	Implements a Pade Function . More...
struct	PadeTwo2ndOrderFunctor
	Pade function of . More...
class	PairCorrEstimator
	gofr estimator More...
struct	PAOps
	generic PAOps More...
struct	PAOps< T, 2, T1 >
	specialization for 2-dimension More...
struct	PAOps< T, 3, T1 >
	specialization for three-dimension More...
class	ParallelExecutor
	Abstraction for running concurrent tasks in parallel by an executor executor workers can be OpenMP threads, std::thread. More...
struct	ParseCase
class	ParticleAttrib
	Attaches a unit to a Vector for IO. More...
struct	ParticleAttribXmlNode
class	ParticleSet
	Specialized paritlce class for atomistic simulations. More...
class	ParticleSetPool
	Manage a collection of ParticleSet objects. More...
class	PerParticleHamiltonianLogger
class	PerParticleHamiltonianLoggerInput
class	PlatformSelector
struct	PolynomialFunctor3D
struct	PooledMemory
struct	PowerOfN
struct	PowerOfN< N, 0 >
class	PrefetchedRange
	helper class for the prefetched range of a vector More...
struct	Pressure
	Evaluate the Bare Pressure. More...
struct	printTinyVector
struct	printTinyVector< TinyVector< T, D > >
	template functor for Vector<TinyVector<T,D> streamn output 0 equivalent values are output as 0. More...
struct	ProfileData
class	ProjectData
	class ProjectData More...
struct	Promote
struct	Promote< bool, bool >
struct	Promote< bool, char >
struct	Promote< bool, double >
struct	Promote< bool, float >
struct	Promote< bool, int >
struct	Promote< bool, long >
struct	Promote< bool, short >
struct	Promote< char, bool >
struct	Promote< char, char >
struct	Promote< char, double >
struct	Promote< char, float >
struct	Promote< char, int >
struct	Promote< char, long >
struct	Promote< char, short >
struct	Promote< double, bool >
struct	Promote< double, char >
struct	Promote< double, double >
struct	Promote< double, float >
struct	Promote< double, int >
struct	Promote< double, long >
struct	Promote< double, short >
struct	Promote< float, bool >
struct	Promote< float, char >
struct	Promote< float, double >
struct	Promote< float, float >
struct	Promote< float, int >
struct	Promote< float, long >
struct	Promote< float, short >
struct	Promote< int, bool >
struct	Promote< int, char >
struct	Promote< int, double >
struct	Promote< int, float >
struct	Promote< int, int >
struct	Promote< int, long >
struct	Promote< int, short >
struct	Promote< long, bool >
struct	Promote< long, char >
struct	Promote< long, double >
struct	Promote< long, float >
struct	Promote< long, int >
struct	Promote< long, long >
struct	Promote< long, short >
struct	Promote< short, bool >
struct	Promote< short, char >
struct	Promote< short, double >
struct	Promote< short, float >
struct	Promote< short, int >
struct	Promote< short, long >
struct	Promote< short, short >
class	PSdispatcher
	Wrappers for dispatching to ParticleSet single walker APIs or mw_ APIs. More...
struct	PSetsAndRefList
struct	PtclOnLatticeTraits
	Particle traits to use UniformGridLayout for the ParticleLayout. More...
class	PWBasis
	Plane-wave basis set. More...
class	PWOrbitalSet
class	PWOrbitalSetBuilder
	OrbitalBuilder for Slater determinants in PW basis. More...
struct	PWParameterSet
	class to handle various name conventions for hdf5 file More...
class	PWRealOrbitalSet
struct	qmc_allocator_traits
	template class analogous to std::allocator_traits. More...
struct	qmc_allocator_traits< DualAllocator< T, DeviceAllocator, HostAllocator > >
struct	qmc_allocator_traits< OMPallocator< T, HostAllocator > >
	Specialization for OMPallocator which is a special DualAllocator with fused device and dualspace allocator functionality. More...
struct	qmc_allocator_traits< qmcplusplus::CUDAAllocator< T > >
struct	qmc_allocator_traits< qmcplusplus::SYCLAllocator< T > >
class	QMCAppBase
	Base class for QMC applications and utilities. More...
class	QMCCostFunction
	Implements wave-function optimization. More...
class	QMCCostFunctionBase
	Implements wave-function optimization. More...
class	QMCCostFunctionBatched
class	QMCCostFunctionTest
class	QMCDriver
	abstract base class for QMC engines More...
class	QMCDriverFactory
class	QMCDriverInput
	Input representation for Driver base class runtime parameters. More...
class	QMCDriverInterface
	Creates a common base class pointer for QMCDriver and QMCDriverNew to share. More...
class	QMCDriverNew
	QMCDriverNew Base class for Unified Drivers. More...
class	QMCFiniteSize
	Class to handle FS corrections. More...
class	QMCFixedSampleLinearOptimize
	Implements wave-function optimization. More...
class	QMCFixedSampleLinearOptimizeBatched
class	QMCHamiltonian
	Collection of Local Energy Operators. More...
class	QMCMain
	Main application to perform QMC simulations. More...
struct	QMCState
	class to definte global variables to keep track a run More...
struct	QMCTraits
	traits for QMC variables More...
class	QMCTypes
class	QMCUpdateBase
	Base class for update methods for each step. More...
struct	Quadrature3D
class	RadialJastrowBuilder
	JastrowBuilder using an analytic 1d functor Should be able to eventually handle all one and two body jastrows although spline based ones will come later. More...
class	RadialOrbitalSetBuilder
	Build a set of radial orbitals at the origin. More...
class	RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >
class	RandomBase
class	RandomNumberControl
	class RandomNumberControl More...
class	ReadFileBuffer
struct	RealAlias_impl
struct	RealAlias_impl< T, IsComplex< T > >
struct	RealAlias_impl< T, IsReal< T > >
class	RealSpacePositions
	Introduced to handle virtual moves and ratio computations, e.g. More...
class	RealSpacePositionsOMPTarget
	Introduced to handle virtual moves and ratio computations, e.g. More...
class	RecordArray
struct	Reference
class	ReferencePoints
class	ReferencePointsInput
class	RefVectorWithLeader
class	ReportEngine
	Final class and should not be derived. More...
class	Reptile
class	Resource
class	ResourceCollection
class	ResourceCollectionTeamLock
	handles acquire/release resource by the consumer (RefVectorWithLeader type). More...
class	ResourceHandle
	ResourceHandle manages the temporary resource referenced from a collection. More...
class	RMC
	Implements a RMC using threaded execution. More...
class	RMCFactory
class	RMCLocalEnergyEstimator
	Class to accumulate the local energy and components. More...
class	RMCLocalEnergyInput
class	RMCUpdateAllWithDrift
	Implements the RMC algorithm using all electron moves More...
class	RMCUpdatePbyPWithDrift
	Implements the RMC algorithm using all electron moves More...
struct	RngReferenceVector
struct	RngReferenceVector< double >
struct	RngReferenceVector< float >
struct	RngReferenceVector< std::complex< double > >
struct	RngReferenceVector< std::complex< float > >
class	RNGThreadSafe
class	rocSolverInverter
	implements matrix inversion via rocSolver More...
class	RotatedSPOs
struct	RPA0
	Functor which return . More...
struct	RPABFeeBreakup
struct	RPABreakup
class	RPAFunctor
class	RPAJastrow
	JastrowBuilder using RPA functor Modification of RPAJastrow. More...
class	RunTimeControl
class	RunTimeManager
struct	RuntimeOptions
class	SampleStack
struct	scalar_traits
struct	scalar_traits< std::complex< T > >
struct	ScalarEstimatorBase
	Abstract class for an estimator of a scalar operator. More...
struct	ScaledPadeFunctor
	Pade functional of with a scale function f(r) More...
class	ScopedProfiler
class	ScopeGuard
class	SelfHealingOverlap
	Class that collects MSD coefficient values via the Self-Healing overlap. More...
class	SelfHealingOverlapInput
	Native representation for Self-Healing Overlap Estimator inputs. More...
class	SelfHealingOverlapLegacy
	Class that collects MSD coefficient values via the Self-Healing overlap (legacy driver version) More...
class	SFNBranch
	Manages the state of QMC sections and handles population control for DMCs. More...
struct	ShortRangeCuspFunctor
struct	ShortRangePartAdapter
struct	SHOSet
struct	SHOSetBuilder
struct	SHOState
struct	SimpleFixedNodeBranch
	Manages the state of QMC sections and handles population control for DMCs. More...
class	SimulationCell
class	SizeLeaf
class	SizeLeaf2
class	SizeLeafPA
class	SizeLimitedDataQueue
	collect data with a history limit. More...
class	SkAllEstimator
	SkAllEstimator evaluate the structure factor of the target particleset. More...
class	SkEstimator
	SkEstimator evaluate the structure factor of the target particleset. More...
struct	SKMultiWalkerMem
	multi walker shared memory buffer More...
class	SkParserASCII
	Class to handle parsing from ASCII file. More...
class	SkParserBase
	Base class for Sk parser. More...
class	SkParserHDF5
	Class to handle reading the S(k) directly from stat.h5 file. More...
class	SkParserScalarDat
	Class to handle Sk parsing from scalar.dat This reads a processed scalar.dat from energy.pl format. More...
class	SkPot
	SkPot evaluate the structure factor of the target particleset. More...
struct	SlaterCombo
class	SlaterDet
class	SlaterDetBuilder
	derived class from WaveFunctionComponentBuilder More...
class	SlaterDetWithBackflow
struct	SmallMatrixDetCalculator
	Function class calculates multi determinant ratio from matrix elements needs to be the size of your result matrix or larger includes manual expansions for smaller evaluations. More...
class	SoaAtomicBasisSet
struct	SoaBasisSetBase
	Base for real basis set. More...
class	SoaCartesianTensor
	CartesianTensor according to Gamess order. More...
class	SoaCuspCorrection
	A localized basis set derived from BasisSetBase<typename COT::ValueType> More...
struct	SoaDistanceTableAA
	A derived classe from DistacneTableData, specialized for dense case. More...
struct	SoaDistanceTableAAOMPTarget
	A derived classe from DistacneTableData, specialized for dense case. More...
struct	SoaDistanceTableAB
	A derived classe from DistacneTableData, specialized for AB using a transposed form. More...
class	SoaDistanceTableABOMPTarget
	A derived classe from DistacneTableData, specialized for AB using a transposed form. More...
class	SoaLocalizedBasisSet
	A localized basis set derived from SoaBasisSetBase<ORBT> More...
class	SoaSphericalTensor
	SoaSphericalTensor that evaluates the Real Spherical Harmonics. More...
class	SODMCUpdatePbyPWithRejectionFast
class	SOECPComponent
	class SOECPComponent brief Computes the nonlocal spin-orbit interaction . More...
class	SOECPotential
class	SOVMCUpdateAll
	Implements the Spin VMC algorithm using particle-by-particle move. More...
class	SOVMCUpdatePbyP
	Implements the VMC algorithm using particle-by-particle move, including spin-moves More...
class	SpaceGrid
class	SpaceGridInput
class	SpaceWarpTransformation
	This implements the differential space warp transformation for ZVZB estimators given by Sorella & Capriotti J. More...
class	SpeciesKineticEnergy
	SpeciesKineticEnergy evaluate the kinetic energy of each species in the target particle set separately instead of sum over every particle in the set such as BareKinetic <![CDATA][<estimator type="specieskinetic" name="skinetic">]]> By default skinetic_u, skinetic_d, etc. More...
class	SpeciesSet
	Custom container for set of attributes for a set of species. More...
class	SpinDensity
class	SpinDensityInput
	Native representation for Spin Density Estimators inputs. More...
class	SpinDensityNew
	Class that collects density per species of particle. More...
class	SpinorSet
	Class for Melton & Mitas style Spinors. More...
class	SplineC2C
	class to match std::complex<ST> spline with BsplineSet::ValueType (complex) SPOs More...
class	SplineC2COMPTarget
	class to match std::complex<ST> spline with BsplineSet::ValueType (complex) SPOs with OpenMP offload More...
class	SplineC2R
	class to match std::complex<ST> spline with BsplineSet::ValueType (real) SPOs More...
class	SplineC2ROMPTarget
	class to match std::complex<ST> spline with BsplineSet::ValueType (real) SPOs with OpenMP offload More...
struct	SplineOMPTargetMultiWalkerMem
class	SplineR2R
	class to match ST real spline with BsplineSet::ValueType (real) SPOs More...
class	SplineSetReader
	General SplineSetReader to handle any unitcell. More...
struct	SplineStoragePrecision
struct	SplineStoragePrecision< double >
struct	SplineStoragePrecision< float >
struct	SPOInfo
	base class to describe a single orbital in an SPOSet More...
class	SPOSet
	base class for Single-particle orbital sets More...
class	SPOSetBuilder
	base class for the real SPOSet builder More...
class	SPOSetBuilderFactory
class	SPOSetInfo
	collection of orbital info for SPOSet instance or builder More...
struct	SPOSetInfoSimple
struct	SPOSetInputInfo
	class to read state range information from sposet input More...
class	SPOSetScanner
	a scanner for all the SPO sets. More...
class	StackKeyParam
union	StackKeyParam.__unnamed__
class	StaticStructureFactor
class	StdRandom
struct	StressPBC
class	StructFact
	Calculates the structure-factor for a particle set. More...
struct	SumCombine
class	SYCLAllocator
	allocator for SYCL device memory T data type ALIGN alignment in bytes More...
class	syclDeviceInfo
class	SYCLDeviceManager
	SYCL device manager. More...
struct	SYCLHostAllocator
	allocator for SYCL host pinned memory T data type ALIGN alignment in bytes More...
struct	SYCLSharedAllocator
	allocator for SYCL shared memory T data type ALIGN alignment in bytes More...
class	syclSolverInverter
	implements matrix inversion via cuSolverDN More...
class	SymmetryBuilder
	Builds the symmetry class. More...
struct	SymmetryGroup
class	SymTensor
class	TakesAMovedInput
struct	TaskWrapper
	TaskWrapper code from https://stackoverflow.com/questions/48268322/wrap-stdthread-call-function. More...
struct	TauParams
	Object to encapsulate appropriate tau derived parameters for a particular CoordsType specialization. More...
struct	TauParams< RT, CoordsType::POS >
struct	TauParams< RT, CoordsType::POS_SPIN >
class	Tensor
	Tensor<T,D> class for D by D tensor. More...
struct	TensorSoaContainer
struct	TensorSoaContainer< T, 3 >
	SoA adaptor class for ParticleAttrib<TinyVector<T,3> > More...
class	TestAssignAnyEnum
class	TestComplexHelper
struct	TestFillBufferRngComplex
struct	TestFillBufferRngReal
struct	TestFillVecRngComplex
struct	TestFillVecRngReal
struct	TestGetVecRngComplex
struct	TestGetVecRngReal
class	TestInputSection
struct	TestMatrix1
class	TestQMCTypes
class	TestSmallMatrixDetCalculator
struct	Timer
struct	TimerIDName_t
class	TimerList
class	TimerManager
	Manager creates timers and handle reports. More...
class	TimerType
	Timer accumulates time and call counts. More...
class	TinyMatrix
struct	TinyVector
	Fixed-size array. More...
struct	TraceBuffer
class	TraceManager
struct	TraceQuantity
struct	TraceRequest
struct	TraceSample
struct	TraceSamples
struct	TransformerBase
	abstract class to defer generation of spline functors More...
struct	TreeCombine
class	TrialWaveFunction
	Class to represent a many-body trial wave function. More...
class	TrinaryNode
struct	TrinaryReturn
class	TWFdispatcher
	Wrappers for dispatching to TrialWaveFunction single walker APIs or mw_ APIs. More...
class	TWFFastDerivWrapper
	TWFFastDerivWrapper is a wrapper class for TrialWavefunction that provides separate and low level access to the Jastrow and SPOSet objects. More...
struct	TWFGrads
struct	TWFGrads< CoordsType::POS >
struct	TWFGrads< CoordsType::POS_SPIN >
class	TwoBodyJastrow
	Specialization for two-body Jastrow function using multiple functors. More...
struct	TwoBodyJastrowMultiWalkerMem
class	UnaryNode
struct	UnaryReturn
struct	UnaryReturn< T, OpNot >
struct	UnaryReturn< T2, OpCast< T1 > >
class	uniform_real_distribution_as_boost
	generating real type random numbers [min, max) in a uniform distribution. More...
class	UniformCommunicateError
	This a subclass for runtime errors that will occur on all ranks. More...
class	UniqueOptObjRefs
struct	UpdateEngineSelector
struct	UpdateEngineSelector< PlatformKind::OMPTARGET, VT >
struct	UserFunctor
	Implements the function f = A*r/(B*r + 1) - A/B. More...
struct	ValGradLap
struct	ValueAlias_impl
struct	ValueAlias_impl< TREAL, TREF, IsComplex< TREF > >
struct	ValueAlias_impl< TREAL, TREF, IsReal< TREF > >
class	Vector
struct	VectorSoaContainer
	SoA adaptor class for Vector<TinyVector<T,D> > More...
class	VirtualParticleSet
	A ParticleSet that handles virtual moves of a selected particle of a given physical ParticleSet Virtual moves are defined as moves being proposed but will never be accepted. More...
class	VMC
	Implements a VMC using particle-by-particle move. More...
class	VMCBatched
	Implements a VMC using particle-by-particle move. More...
class	VMCDriverInput
	Input representation for VMC driver class runtime parameters. More...
class	VMCFactory
class	VMCFactoryNew
class	VMCUpdateAll
	Implements the VMC algorithm using particle-by-particle move. More...
class	VMCUpdatePbyP
	Implements the VMC algorithm using particle-by-particle move. More...
struct	VPMultiWalkerMem
class	Walker
	A container class to represent a walker. More...
class	WalkerConfigurations
	A set of light weight walkers that are carried between driver sections and restart. More...
class	WalkerControl
	Class for controlling the walkers for DMC simulations. More...
class	WalkerControlBase
	Base class to control the walkers for DMC simulations. More...
struct	WalkerControlMPI
	Class to handle walker controls with simple global sum. More...
struct	WalkerElementsRef
	type for returning the walker and its elements from MCPopulation More...
class	WalkerLogBuffer
	Data buffer for walker log quantities. More...
class	WalkerLogCollector
	Crowd-level resource for walker log collection. More...
struct	WalkerLogInput
	Native representation for walker logs input. More...
class	WalkerLogManager
	Driver-level resource for walker log collection. More...
struct	WalkerLogState
	Helper struct holding data transferred from WalkerLogManager to WalkerLogCollector following input read. More...
struct	WalkerProperties
struct	WalkerQuantityInfo
	Record for an individual walker quantity being logd. More...
struct	WalkerReconfiguration
	Class to handle walker controls with simple global sum. More...
struct	WalkerReconfigurationMPI
	Class to handle walker controls with simple global sum. More...
class	WaveFunctionComponent
	An abstract class for a component of a many-body trial wave function. More...
class	WaveFunctionComponentBuilder
	An abstract class for wave function builders. More...
class	WaveFunctionFactory
	Factory class to build a many-body wavefunction. More...
class	WaveFunctionPool
	Manage a collection of TrialWaveFunction objects. More...
class	WaveFunctionTester
	Test the correctness of TrialWaveFunction for the values, gradients and laplacians. More...
struct	WaveFunctionTypes
	Consistent way to get the set of types used in the QMCWaveFunction module, without resorting to ifdef'd type aliases accessed through inheritance. More...
class	WFCResourceConsumer
class	WFOptDriverInput
struct	WLog
	Basic data types for walker log data. More...
class	XMLParticleParser
class	XMLSaveParticle
struct	YukawaBreakup
	RPABreakUp. More...

Typedefs
template<typename T >
using	IsComplex = std::enable_if_t< IsComplex_t< T >::value, bool >
template<typename T >
using	IsReal_t = std::is_floating_point< T >
template<typename T >
using	IsReal = std::enable_if_t< std::is_floating_point< T >::value, bool >
template<typename T >
using	RealAlias = typename RealAlias_impl< T >::value_type
	If you have a function templated on a value that can be real or complex and you need to get the base Real type if its complex or just the real. More...
template<typename TREAL , typename TREF , typename = std::enable_if_t<std::is_floating_point<TREAL>::value>>
using	ValueAlias = typename ValueAlias_impl< TREAL, TREF >::value_type
	If you need to make a value type of a given precision based on a reference value type set the desired POD float point type as TREAL and set the reference type as TREF. More...
template<typename T >
using	RngValueType = typename std::disjunction< OnTypesEqual< T, float, float >, OnTypesEqual< T, double, double >, OnTypesEqual< T, std::complex< float >, float >, OnTypesEqual< T, std::complex< double >, double >, default_type< void > >::type
	Get the right type for rng in case of complex T. More...
template<typename T >
using	OffloadPinnedAllocator = OMPallocator< T, PinnedAlignedAllocator< T > >
using	ChronoClock = std::chrono::system_clock
using	timer_id_t = unsigned char
using	StackKey = StackKeyParam< 2 >
using	NewTimer = TimerType< ChronoClock >
using	FakeTimer = TimerType< FakeChronoClock >
using	ScopedTimer = ScopeGuard< NewTimer >
using	ScopedFakeTimer = ScopeGuard< FakeTimer >
using	RandomGenerator = StdRandom< OHMMS_PRECISION_FULL >
using	ParseCaseVector_t = vector< ParseCase >
using	FakeTimerManager = TimerManager< FakeTimer >
template<class T >
using	TimerNameList_t = std::vector< TimerIDName_t< T > >
using	TimerList_t = TimerList< NewTimer >
using	real_type = OHMMS_PRECISION
using	RealType = double
template<class Allocator >
using	IsHostSafe = std::enable_if_t< qmc_allocator_traits< Allocator >::is_host_accessible >
template<class Allocator >
using	IsNotHostSafe = std::enable_if_t<!qmc_allocator_traits< Allocator >::is_host_accessible >
template<class Allocator >
using	IsDualSpace = std::enable_if_t< qmc_allocator_traits< Allocator >::is_dual_space >
template<class T , size_t ALIGN = QMC_SIMD_ALIGNMENT>
using	aligned_allocator = Mallocator< T, ALIGN >
template<class T >
using	aligned_vector = std::vector< T, aligned_allocator< T > >
template<typename T >
using	CUDATypeMap = typename std::disjunction< OnTypesEqual< T, float, float >, OnTypesEqual< T, double, double >, OnTypesEqual< T, float *, float * >, OnTypesEqual< T, double *, double * >, OnTypesEqual< T, float **, float ** >, OnTypesEqual< T, double **, double ** >, OnTypesEqual< T, std::complex< double >, cuDoubleComplex >, OnTypesEqual< T, std::complex< float >, cuComplex >, OnTypesEqual< T, std::complex< double > *, cuDoubleComplex * >, OnTypesEqual< T, std::complex< float > **, cuComplex ** >, OnTypesEqual< T, std::complex< double > **, cuDoubleComplex ** >, OnTypesEqual< T, std::complex< float > *, cuComplex * >, OnTypesEqual< T, const std::complex< double > *, const cuDoubleComplex * >, OnTypesEqual< T, const std::complex< float > *, const cuComplex * >, OnTypesEqual< T, const std::complex< float > **, const cuComplex ** >, OnTypesEqual< T, const std::complex< double > **, const cuDoubleComplex ** >, OnTypesEqual< T, const std::complex< float > *const *, const cuComplex *const * >, OnTypesEqual< T, const std::complex< double > *const *, const cuDoubleComplex *const * >, default_type< void > >::type
template<typename T >
using	UnpinnedDualAllocator = OffloadAllocator< T >
template<typename T >
using	PinnedDualAllocator = OffloadPinnedAllocator< T >
template<typename T >
using	DeviceAllocator = OffloadDeviceAllocator< T >
template<typename T >
using	OffloadAllocator = OMPallocator< T, aligned_allocator< T > >
template<typename T >
using	OffloadDeviceAllocator = aligned_allocator< T >
template<typename T >
using	PinnedAllocator = std::allocator< T >
	The fact that the pinned allocators are not always pinned hurts readability elsewhere. More...
template<typename T , size_t ALIGN = QMC_SIMD_ALIGNMENT>
using	PinnedAlignedAllocator = aligned_allocator< T, ALIGN >
using	CPUOMPTargetSelector = PlatformSelector< SelectorKind::CPU_OMPTARGET >
using	CPUOMPTargetVendorSelector = PlatformSelector< SelectorKind::CPU_OMPTARGET >
template<typename T >
using	hipblasTypeMap = typename std::disjunction< OnTypesEqual< T, float, float >, OnTypesEqual< T, double, double >, OnTypesEqual< T, float *, float * >, OnTypesEqual< T, double *, double * >, OnTypesEqual< T, float **, float ** >, OnTypesEqual< T, double **, double ** >, OnTypesEqual< T, std::complex< double >, hipblasDoubleComplex >, OnTypesEqual< T, std::complex< float >, hipblasComplex >, OnTypesEqual< T, std::complex< double > *, hipblasDoubleComplex * >, OnTypesEqual< T, std::complex< float > **, hipblasComplex ** >, OnTypesEqual< T, std::complex< double > **, hipblasDoubleComplex ** >, OnTypesEqual< T, std::complex< float > *, hipblasComplex * >, OnTypesEqual< T, const std::complex< double > *, const hipblasDoubleComplex * >, OnTypesEqual< T, const std::complex< float > *, const hipblasComplex * >, OnTypesEqual< T, const std::complex< float > **, const hipblasComplex ** >, OnTypesEqual< T, const std::complex< double > **, const hipblasDoubleComplex ** >, OnTypesEqual< T, const std::complex< float > *const *, const hipblasComplex *const * >, OnTypesEqual< T, const std::complex< double > *const *, const hipblasDoubleComplex *const * >, default_type< void > >::type
using	vec_t = TinyVector< double, 3 >
using	mRealType = EwaldHandler3D::mRealType
using	PosType = TinyVector< double, 3 >
using	pRealType = qmcplusplus::LRHandlerBase::pRealType
using	WP = WalkerProperties::Indexes
using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >
using	PsiValue = WaveFunctionComponent::PsiValue
using	ValueType = LatticeGaussianProduct::ValueType
using	GradType = LatticeGaussianProduct::GradType
using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector
using	BasisSet_t = LCAOrbitalSet::basis_type
using	opt_variables_type = optimize::VariableSet
using	QuantumNumberType = TinyVector< int, 4 >
using	SPOSetPtr = SPOSet *
template<typename T >
using	OffloadPinnedMatrix = Matrix< T, PinnedDualAllocator< T > >
template<typename T >
using	OffloadPinnedVector = Vector< T, PinnedDualAllocator< T > >
using	StdComp = std::complex< double >
using	LogValue = std::complex< double >
using	ComplexType = QMCTraits::ComplexType
using	LogComplexApprox = Catch::Detail::LogComplexApprox
using	FakeJasFunctor = FakeFunctor< OHMMS_PRECISION >
template<typename DT >
using	OffloadVector = Vector< DT, OffloadPinnedAllocator< DT > >
using	DiracDet = DiracDeterminant< DelayedUpdate< QMCTraits::ValueType, QMCTraits::QTFull::ValueType > >
using	Return_t = BareKineticEnergy::Return_t
using	LRHandlerType = LRCoulombSingleton::LRHandlerType
using	GridType = LRCoulombSingleton::GridType
using	RadFunctorType = LRCoulombSingleton::RadFunctorType
using	Value_t = DensityMatrices1B::Value_t
using	Real = ForceBase::Real
using	value_type = QMCTraits::FullPrecRealType
using	QMCT = QMCTraits
using	EstimatorInput = std::variant< std::monostate, MomentumDistributionInput, SpinDensityInput, OneBodyDensityMatricesInput, SelfHealingOverlapInput, MagnetizationDensityInput, PerParticleHamiltonianLoggerInput >
using	EstimatorInputs = std::vector< EstimatorInput >
using	ScalarEstimatorInput = std::variant< std::monostate, LocalEnergyInput, CSLocalEnergyInput, RMCLocalEnergyInput >
using	ScalarEstimatorInputs = std::vector< ScalarEstimatorInput >
using	SPOMap = SPOSet::SPOMap
using	input = testing::ValidSpinDensityInput
using	TraceInt = long
using	TraceReal = OHMMS_PRECISION
using	TraceComp = std::complex< TraceReal >
using	FullPrecReal = DMCRefEnergy::FullPrecReal
using	FullPrecValueType = qmcplusplus::QMCTraits::FullPrecValueType
using	FullPrecRealType = HamiltonianRef::FullPrecRealType
using	IndexType = QMCTraits::IndexType

Enumerations
enum	DataLocality {   process = 0, rank, crowd, queue,   walker }
	data locality with respect to walker buffer More...
enum	Executor { OPENMP }
enum	timer_levels {   timer_level_none, timer_level_coarse, timer_level_medium, timer_level_fine,   num_timer_levels }
enum	TestTimer { MyTimer1, MyTimer2 }
enum	smoothing_functions { LEKS2018 = 0, COSCOS, LINEAR }
enum	PlatformKind { CPU, OMPTARGET, CUDA, SYCL }
enum	SelectorKind { CPU_OMPTARGET, CPU_OMPTARGET_CUDA, CPU_OMPTARGET_SYCL }
enum	DTModes : uint_fast8_t {   ALL_OFF = 0x0, NEED_FULL_TABLE_ANYTIME = 0x1, NEED_VP_FULL_TABLE_ON_HOST = 0x2, NEED_TEMP_DATA_ON_HOST = 0x4,   MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST = 0x8, NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP = 0x16 }
enum	DynamicCoordinateKind { DC_POS, DC_POS_OFFLOAD }
	enumerator for DynamicCoordinates kinds More...
enum	{   SUPERCELL_OPEN = 0, SUPERCELL_WIRE = 1, SUPERCELL_SLAB = 3, SUPERCELL_BULK = 7,   SOA_OFFSET = 32 }
	enumeration to classify a CrystalLattice More...
enum	{   PPPG = SUPERCELL_BULK, PPPS = SUPERCELL_BULK + 1, PPPO = SUPERCELL_BULK + 2, PPPX = SUPERCELL_BULK + 3,   PPNG = SUPERCELL_SLAB, PPNS = SUPERCELL_SLAB + 1, PPNO = SUPERCELL_SLAB + 2, PPNX = SUPERCELL_SLAB + 3 }
	enumeration for DTD_BConds specialization More...
enum	CoordsType { POS, POS_SPIN }
enum	PosUnit { Cartesian = 0, Lattice }
	enum class to assist copy and unit conversion operations on position vectors More...
enum	PSetTimers {   PS_newpos, PS_donePbyP, PS_accept, PS_loadWalker,   PS_update, PS_dt_move, PS_mw_copy }
enum	SoAFields3D {   VAL = 0, GRAD0, GRAD1, GRAD2,   HESS00, HESS01, HESS02, HESS11,   HESS12, HESS22, LAPL, NUM_FIELDS }
enum	DetMatInvertor { HOST, ACCEL }
	determinant matrix inverter select More...
enum	{ q_n = 0, q_l, q_m, q_s }
enum	TimerEnum {   V_TIMER = 0, VGL_TIMER, ACCEPT_TIMER, NL_TIMER,   RECOMPUTE_TIMER, BUFFER_TIMER, DERIVS_TIMER, PREPAREGROUP_TIMER,   TIMER_SKIP }
enum	DMTimers {   DM_eval, DM_gen_samples, DM_gen_sample_basis, DM_gen_sample_ratios,   DM_gen_particle_basis, DM_matrix_products, DM_accumulate }
enum	{ TMOVE_OFF = 0, TMOVE_V0, TMOVE_V1, TMOVE_V3 }
	Tmove options. More...
enum	{   COLLECT = 0, MANAGE, RECORD, POSTIRECV,   APPEND }
	enumeration for EstimatorManagerBase.Options More...
enum	TestEnum1 { VALUE1, VALUE2 }
enum	TestEnum2 { VALUE1, VALUE2 }
enum	DMCRefEnergyScheme { UNLIMITED_HISTORY, LIMITED_HISTORY }
	DMCRefEnergy schemes. More...
enum	DMCTimers {   DMC_buffer, DMC_movePbyP, DMC_hamiltonian, DMC_collectables,   DMC_tmoves }
enum	SODMCTimers {   SODMC_buffer, SODMC_movePbyP, SODMC_hamiltonian, SODMC_collectables,   SODMC_tmoves }
enum	WC_Timers {   WC_branch, WC_imbalance, WC_prebalance, WC_copyWalkers,   WC_recomputing, WC_allreduce, WC_loadbalance, WC_send,   WC_recv }
enum	DMC_MPI_Timers {   DMC_MPI_branch, DMC_MPI_imbalance, DMC_MPI_prebalance, DMC_MPI_copyWalkers,   DMC_MPI_allreduce, DMC_MPI_loadbalance, DMC_MPI_send, DMC_MPI_recv }
enum	DriverDebugChecks : uint_fast8_t { ALL_OFF = 0x0, CHECKGL_AFTER_LOAD = 0x1, CHECKGL_AFTER_MOVES = 0x2, CHECKGL_AFTER_TMOVE = 0x3 }
enum	QMCRunType {   DUMMY, VMC, CSVMC, DMC,   RMC, VMC_OPT, LINEAR_OPTIMIZE, WF_TEST,   VMC_BATCH, DMC_BATCH, LINEAR_OPTIMIZE_BATCH }
enum	QMCModeEnum {   UPDATE_MODE, MULTIPLE_MODE, SPACEWARP_MODE, ALTERNATE_MODE,   GPU_MODE, QMC_MODE_MAX = 8 }
	enum to set the bit to determine the QMC mode More...
enum	OptimizerType {   NONE, QUARTIC, RESCALE, LINEMIN,   ONESHIFTONLY, ADAPTIVE, DESCENT, HYBRID,   GRADIENT_TEST }
enum	{ COMBOPT, USETAUOPT, MIXDMCOPT, DUMMYOPT }
	enum to yes/no options saved in sParam More...
enum	{ COMBOPT, USETAUOPT, MIXDMCOPT, DUMMYOPT }
	enum to yes/no options saved in sParam More...

Functions
float	real (const float &c)
	real part of a scalar. Cannot be replaced by std::real due to AFQMC specific needs. More...
double	real (const double &c)
float	real (const std::complex< float > &c)
double	real (const std::complex< double > &c)
float	imag (const float &c)
	imaginary part of a scalar. Cannot be replaced by std::imag due to AFQMC specific needs. More...
double	imag (const double &c)
float	imag (const std::complex< float > &c)
double	imag (const std::complex< double > &c)
float	conj (const float &c)
	Workaround to allow conj on scalar to return real instead of complex. More...
double	conj (const double &c)
std::complex< float >	conj (const std::complex< float > &c)
std::complex< double >	conj (const std::complex< double > &c)
void	copy_with_complex_cast (const std::complex< double > &source, std::complex< double > &dest)
void	copy_with_complex_cast (const std::complex< double > &source, double &dest)
void	copy_with_complex_cast (const std::complex< float > &source, std::complex< float > &dest)
void	copy_with_complex_cast (const std::complex< float > &source, float &dest)
template<typename T1 , typename T2 , IsReal< T2 > = true>
void	convertToReal (const T1 &in, T2 &out)
	generic conversion from type T1 to type T2 using implicit conversion More...
template<typename T1 , typename T2 , IsReal< T2 > = true>
void	convertToReal (const std::complex< T1 > &in, T2 &out)
	specialization of conversion from complex to real More...
template<typename T1 , typename T2 , unsigned D>
void	convertToReal (const TinyVector< T1, D > &in, TinyVector< T2, D > &out)
template<typename T1 , typename T2 , unsigned D>
void	convertToReal (const Tensor< T1, D > &in, Tensor< T2, D > &out)
	specialization for D tensory More...
template<typename T1 , typename T2 >
void	convertToReal (const T1 *restrict in, T2 *restrict out, std::size_t n)
	generic function to convert arrays More...
template<typename T1 , typename T2 >
void	convertToReal (const Vector< T1 > &in, Vector< T2 > &out)
	specialization for a vector More...
template<typename T1 , typename T2 >
void	convertToReal (const Matrix< T1 > &in, Matrix< T2 > &out)
	specialization for a vector More...
	TEST_CASE ("complex_helper", "[type_traits]")
	TEST_CASE ("QMCTypes", "[type_traits]")
	TEST_CASE ("makeRefVector", "[type_traits]")
	TEST_CASE ("convertUPtrToRefvector", "[type_traits]")
	TEST_CASE ("convertPtrToRefvectorSubset", "[type_traits]")
template<class T , class R >
constexpr bool	has (const R &this_one)
void	TestTaskOMP (const int ip, int &counter)
	Openmp generally works but is not guaranteed with std::atomic. More...
	TEST_CASE ("ParallelExecutor<OPENMP> function case", "[concurrency]")
	TEST_CASE ("ParallelExecutor<OPENMP> lambda case", "[concurrency]")
	TEST_CASE ("ParallelExecutor<OPENMP> nested case", "[concurrency]")
void	TestTask (const int ip, std::atomic< int > &counter)
	TEST_CASE ("ParallelExecutor<STD> function case", "[concurrency]")
	TEST_CASE ("ParallelExecutor<STD> lambda case", "[concurrency]")
	TEST_CASE ("ParallelExecutor<STD> nested case", "[concurrency]")
	TEST_CASE ("UtilityFunctions OpenMP", "[concurrency]")
	TEST_CASE ("ConstantSizeMatrix basics", "[containers]")
	TEST_CASE ("ConstantSizeMatrix Ohmms integration", "[containers]")
	TEST_CASE ("RecordArray basics", "[containers]")
template<class T , unsigned D>
T	trace (const AntiSymTensor< T, D > &)
template<class T , unsigned D>
AntiSymTensor< T, D >	transpose (const AntiSymTensor< T, D > &rhs)
template<class T , unsigned D>
const AntiSymTensor< T, D > &	operator+ (const AntiSymTensor< T, D > &op)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const AntiSymTensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const AntiSymTensor< T1, D > &lhs, const Tensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const Tensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const AntiSymTensor< T1, D > &lhs, const SymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const SymTensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
TinyVector< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const TinyVector< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
TinyVector< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const AntiSymTensor< T1, D > &lhs, const TinyVector< T2, D > &rhs)
template<class T , unsigned D>
std::ostream &	operator<< (std::ostream &out, const AntiSymTensor< T, D > &rhs)
template<class T , class Alloc >
bool	operator== (const Matrix< T, Alloc > &lhs, const Matrix< T, Alloc > &rhs)
template<class T , class Alloc >
bool	operator!= (const Matrix< T, Alloc > &lhs, const Matrix< T, Alloc > &rhs)
template<class T , typename Alloc >
std::ostream &	operator<< (std::ostream &out, const Matrix< T, Alloc > &rhs)
template<class T , typename Alloc >
std::istream &	operator>> (std::istream &is, Matrix< T, Alloc > &rhs)
template<class T , typename Alloc , class Op , class RHS >
void	evaluate (Matrix< T, Alloc > &lhs, const Op &op, const Expression< RHS > &rhs)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpUnaryMinus, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t > >::Expression_t	operator- (const Matrix< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpUnaryPlus, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t > >::Expression_t	operator+ (const Matrix< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpBitwiseNot, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t > >::Expression_t	operator~ (const Matrix< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpIdentity, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t > >::Expression_t	PETE_identity (const Matrix< T1, C1 > &l)
template<class T1 , class T2 , class C2 >
MakeReturn< UnaryNode< OpCast< T1 >, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	peteCast (const T1 &, const Matrix< T2, C2 > &l)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator+ (const Matrix< T1, C1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator- (const Matrix< T1, C1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator* (const Matrix< T1, C1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator% (const Matrix< T1, C1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator & (const Matrix< T1, C1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator| (const Matrix< T1, C1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator^ (const Matrix< T1, C1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator+ (const Matrix< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator- (const Matrix< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator* (const Matrix< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator% (const Matrix< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const Matrix< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator| (const Matrix< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator^ (const Matrix< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator+ (const Expression< T1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator- (const Expression< T1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator* (const Expression< T1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator% (const Expression< T1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator| (const Expression< T1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator^ (const Expression< T1 > &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator+ (const Matrix< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator- (const Matrix< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator* (const Matrix< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator% (const Matrix< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator & (const Matrix< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator| (const Matrix< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator^ (const Matrix< T1, C1 > &l, const T2 &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator+ (const T1 &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator- (const T1 &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator* (const T1 &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator% (const T1 &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator & (const T1 &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator| (const T1 &l, const Matrix< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Matrix< T2, C2 > >::Leaf_t > >::Expression_t	operator^ (const T1 &l, const Matrix< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class T3 >
MakeReturn< TrinaryNode< FnWhere, typename CreateLeaf< Matrix< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t, typename CreateLeaf< T3 >::Leaf_t > >::Expression_t	where (const Matrix< T1, C1 > &c, const T2 &t, const T3 &f)
template<class T1 >
MakeReturn< UnaryNode< OpUnaryMinus, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	operator- (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< OpUnaryPlus, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	operator+ (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< OpBitwiseNot, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	operator~ (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< OpIdentity, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	PETE_identity (const Expression< T1 > &l)
template<class T1 , class T2 >
MakeReturn< UnaryNode< OpCast< T1 >, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	peteCast (const T1 &, const Expression< T2 > &l)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator+ (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator- (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator* (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator% (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator| (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator^ (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator+ (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator- (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator* (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator% (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator| (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator^ (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator+ (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator- (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator* (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator% (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator| (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator^ (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 , class T3 >
MakeReturn< TrinaryNode< FnWhere, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t, typename CreateLeaf< T3 >::Leaf_t > >::Expression_t	where (const Expression< T1 > &c, const T2 &t, const T3 &f)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	assign (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	operator+= (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	operator-= (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	operator*= (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	operator%= (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	operator|= (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	operator &= (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Matrix< T1, C1 > &	operator^= (Matrix< T1, C1 > &lhs, const RHS &rhs)
template<class T , class C , class Op , class RHS >
void	evaluate (Vector< T, C > &lhs, const Op &op, const Expression< RHS > &rhs)
template<class T , class Alloc >
bool	operator== (const Vector< T, Alloc > &lhs, const Vector< T, Alloc > &rhs)
template<class T , class Alloc >
bool	operator!= (const Vector< T, Alloc > &lhs, const Vector< T, Alloc > &rhs)
template<class T , class Alloc >
std::ostream &	operator<< (std::ostream &out, const Vector< T, Alloc > &rhs)
template<class T , class Alloc >
std::istream &	operator>> (std::istream &is, Vector< T, Alloc > &rhs)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnArcCos, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	acos (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnArcSin, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	asin (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnArcTan, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	atan (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnCeil, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	ceil (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnCos, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	cos (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnHypCos, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	cosh (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnExp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	exp (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnFabs, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	abs (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnFloor, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	floor (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnLog, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	log (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnLog10, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	log10 (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnSin, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	sin (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnHypSin, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	sinh (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	sqrt (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnTan, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	tan (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< FnHypTan, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	tanh (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpUnaryMinus, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	operator- (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpUnaryPlus, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	operator+ (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpBitwiseNot, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	operator~ (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpIdentity, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	PETE_identity (const Vector< T1, C1 > &l)
template<class T1 , class C1 >
MakeReturn< UnaryNode< OpNot, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t	operator! (const Vector< T1, C1 > &l)
template<class T1 , class T2 , class C2 >
MakeReturn< UnaryNode< OpCast< T1 >, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	peteCast (const T1 &, const Vector< T2, C2 > &l)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator+ (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator- (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator* (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator/ (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator% (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator & (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator| (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator^ (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	ldexp (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	pow (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	fmod (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	atan2 (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator< (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator<= (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator> (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator>= (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator== (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator!= (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator && (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator|| (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLeftShift, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator<< (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpRightShift, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator>> (const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator+ (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator- (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator* (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator/ (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator% (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator| (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator^ (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	ldexp (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	pow (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	fmod (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	atan2 (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator< (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator<= (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator> (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator>= (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator== (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator!= (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator && (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator|| (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpLeftShift, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator<< (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpRightShift, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator>> (const Vector< T1, C1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator+ (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator- (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator* (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator/ (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator% (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator| (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator^ (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	ldexp (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	pow (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	fmod (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	atan2 (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator< (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator<= (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator> (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator>= (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator== (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator!= (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator && (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator|| (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLeftShift, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator<< (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpRightShift, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator>> (const Expression< T1 > &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator+ (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator- (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator* (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator/ (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator% (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator & (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator| (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator^ (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	ldexp (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	pow (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	fmod (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	atan2 (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator< (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator<= (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator> (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator>= (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator== (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator!= (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator && (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator|| (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpLeftShift, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator<< (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class C1 , class T2 >
MakeReturn< BinaryNode< OpRightShift, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator>> (const Vector< T1, C1 > &l, const T2 &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator+ (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator- (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator* (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator/ (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator% (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator & (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator| (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator^ (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	ldexp (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	pow (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	fmod (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	atan2 (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator< (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator<= (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator> (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator>= (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator== (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator!= (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator && (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class T2 , class C2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t	operator|| (const T1 &l, const Vector< T2, C2 > &r)
template<class T1 , class C1 , class T2 , class T3 >
MakeReturn< TrinaryNode< FnWhere, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t, typename CreateLeaf< T3 >::Leaf_t > >::Expression_t	where (const Vector< T1, C1 > &c, const T2 &t, const T3 &f)
template<class T1 >
MakeReturn< UnaryNode< FnArcCos, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	acos (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnArcSin, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	asin (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnArcTan, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	atan (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnCeil, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	ceil (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnCos, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	cos (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnHypCos, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	cosh (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnExp, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	exp (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnFabs, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	abs (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnFloor, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	floor (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnLog, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	log (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnLog10, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	log10 (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnSin, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	sin (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnHypSin, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	sinh (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	sqrt (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnTan, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	tan (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< FnHypTan, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	tanh (const Expression< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< OpNot, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t	operator! (const Expression< T1 > &l)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator/ (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	ldexp (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	pow (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	fmod (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	atan2 (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator< (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator<= (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator> (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator>= (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator== (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator!= (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator && (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator|| (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLeftShift, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator<< (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpRightShift, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator>> (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator/ (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	ldexp (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	pow (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	fmod (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	atan2 (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator< (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator<= (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator> (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator>= (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator== (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator!= (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator && (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator|| (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLeftShift, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator<< (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpRightShift, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator>> (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpDivide, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator/ (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnLdexp, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	ldexp (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	pow (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnFmod, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	fmod (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< FnArcTan2, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	atan2 (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLT, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator< (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpLE, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator<= (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpGT, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator> (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpGE, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator>= (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpEQ, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator== (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpNE, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator!= (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator && (const T1 &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpOr, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator|| (const T1 &l, const Expression< T2 > &r)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	assign (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator+= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator-= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator*= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator/= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator%= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator|= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator &= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator^= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator<<= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T1 , class C1 , class RHS >
Vector< T1, C1 > &	operator>>= (Vector< T1, C1 > &lhs, const RHS &rhs)
template<class T , unsigned D>
T	trace (const SymTensor< T, D > &rhs)
template<class T , unsigned D>
SymTensor< T, D >	transpose (const SymTensor< T, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const SymTensor< T1, D > &lhs, const SymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const SymTensor< T1, D > &lhs, const Tensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const Tensor< T1, D > &lhs, const SymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
TinyVector< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const TinyVector< T1, D > &lhs, const SymTensor< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
TinyVector< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const SymTensor< T1, D > &lhs, const TinyVector< T2, D > &rhs)
template<class T , unsigned D>
std::ostream &	operator<< (std::ostream &out, const SymTensor< T, D > &rhs)
template<class T , unsigned D>
T	trace (const Tensor< T, D > &rhs)
	trace More...
template<class T , unsigned D>
Tensor< T, D >	transpose (const Tensor< T, D > &rhs)
	transpose a tensor More...
template<class T1 , class T2 , unsigned D>
T1	trace (const Tensor< T1, D > &a, const Tensor< T2, D > &b)
	Tr(a*b), . More...
template<class T , unsigned D>
T	traceAtB (const Tensor< T, D > &a, const Tensor< T, D > &b)
	Tr(a^t *b), . More...
template<class T1 , class T2 , unsigned D>
BinaryReturn< T1, T2, OpMultiply >::Type_t	traceAtB (const Tensor< T1, D > &a, const Tensor< T2, D > &b)
	Tr(a^t *b), . More...
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const Tensor< T1, D > &lhs, const Tensor< T2, D > &rhs)
	Binary Operators. More...
template<class T1 , class T2 , unsigned D>
TinyVector< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const TinyVector< T1, D > &lhs, const Tensor< T2, D > &rhs)
	Vector-Tensor dot product . More...
template<class T1 , class T2 , unsigned D>
TinyVector< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	dot (const Tensor< T1, D > &lhs, const TinyVector< T2, D > &rhs)
	Tensor-Vector dot product . More...
template<class T , unsigned D>
std::ostream &	operator<< (std::ostream &out, const Tensor< T, D > &rhs)
	Vector-vector outter product . More...
template<class T , unsigned D>
std::istream &	operator>> (std::istream &is, Tensor< T, D > &rhs)
template<class T , unsigned D>
bool	operator== (const Tensor< T, D > &lhs, const Tensor< T, D > &rhs)
template<class T , unsigned D>
bool	operator!= (const Tensor< T, D > &lhs, const Tensor< T, D > &rhs)
template<class T , unsigned D>
Tensor< T, D >::Type_t	det (const Tensor< T, D > &a)
template<class T >
Tensor< T, 1 >::Type_t	det (const Tensor< T, 1 > &a)
template<class T >
Tensor< T, 2 >::Type_t	det (const Tensor< T, 2 > &a)
template<class T >
Tensor< T, 3 >::Type_t	det (const Tensor< T, 3 > &a)
template<class T , unsigned D>
Tensor< T, D >	inverse (const Tensor< T, D > &a)
template<class T >
Tensor< T, 1 >	inverse (const Tensor< T, 1 > &a)
template<class T >
Tensor< T, 2 >	inverse (const Tensor< T, 2 > &a)
template<class T >
Tensor< T, 3 >	inverse (const Tensor< T, 3 > &a)
template<class T >
Tensor< T, 3 >	cholesky (const Tensor< T, 3 > &a)
	TEST_CASE ("array", "[OhmmsPETE]")
	TEST_CASE ("array NestedContainers", "[OhmmsPETE]")
	TEST_CASE ("Array::data", "[OhmmsPETE]")
	TEST_CASE ("Array::dimension sizes constructor", "[OhmmsPETE]")
	TEST_CASE ("matrix", "[OhmmsPETE]")
	TEST_CASE ("matrix converting assignment", "[OhmmsPETE]")
template<unsigned int D>
void	test_tiny_vector ()
template<unsigned int D>
void	test_tiny_vector_size_two ()
	TEST_CASE ("tiny vector", "[OhmmsPETE]")
	TEST_CASE ("tiny vector operator out", "[OhmmsPETE]")
	TEST_CASE ("vector", "[OhmmsPETE]")
	TEST_CASE ("Vector simple intializer list", "[OhmmsPETE]")
	TEST_CASE ("Vector nested intializer list", "[OhmmsPETE]")
	TEST_CASE ("VectorViewer", "[OhmmsPETE]")
	TEST_CASE ("NestedContainers", "[OhmmsPETE]")
template<class T1 , unsigned D1, unsigned D2>
TinyMatrix< T1, D2, D1 >	operator! (const TinyMatrix< T1, D1, D2 > &a)
template<class T1 >
TinyMatrix< T1, 3, 3 >	operator! (const TinyMatrix< T1, 3, 3 > &a)
template<class T1 >
TinyMatrix< T1, 4, 4 >	operator! (const TinyMatrix< T1, 4, 4 > &a)
template<class T1 , class T2 , unsigned D>
BinaryReturn< T1, T2, OpMultiply >::Type_t	dot (const TinyVector< T1, D > &lhs, const TinyVector< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
TinyVector< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	cross (const TinyVector< T1, D > &lhs, const TinyVector< T2, D > &rhs)
template<class T1 , class T2 , unsigned D>
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D >	outerProduct (const TinyVector< T1, D > &lhs, const TinyVector< T2, D > &rhs)
template<class T , unsigned D>
std::ostream &	operator<< (std::ostream &out, const TinyVector< T, D > &rhs)
template<class T , unsigned D>
std::istream &	operator>> (std::istream &is, TinyVector< T, D > &rhs)
template<typename T >
void	PosAoS2SoA (int nrows, int ncols, const T *restrict iptr, int lda, T *restrict out, int ldb)
	General conversion function from AoS[nrows][ncols] to SoA[ncols][ldb]. More...
template<typename T >
void	PosSoA2AoS (int nrows, int ncols, const T *restrict iptr, int lda, T *restrict out, int ldb)
	General conversion function from SoA[ncols][ldb] to AoS[nrows][ncols]. More...
	TEST_CASE ("vector", "[OhmmsSoA]")
	TEST_CASE ("VectorSoaContainer copy constructor", "[OhmmsSoA]")
	TEST_CASE ("VectorSoaContainer move constructor", "[OhmmsSoA]")
	TEST_CASE ("VectorSoaContainer assignment", "[OhmmsSoA]")
template<class A , class Op , class Tag >
Combine1< A, Op, Tag >::Type_t	peteCombine (const A &a, const Op &op, const Tag &t)
template<class A , class B , class Op , class Tag >
Combine2< A, B, Op, Tag >::Type_t	peteCombine (const A &a, const B &b, const Op &op, const Tag &t)
template<class A , class B , class C , class Op , class Tag >
Combine3< A, B, C, Op, Tag >::Type_t	peteCombine (const A &a, const B &b, const C &c, const Op &op, const Tag &t)
template<class Expr , class FTag , class CTag >
ForEach< Expr, FTag, CTag >::Type_t	forEach (const Expr &e, const FTag &f, const CTag &c)
	TEST_CASE ("pack scalar", "[utilities]")
template<class OPA >
void	testDualAllocator ()
	TEST_CASE ("OhmmsMatrix_VectorSoaContainer_View", "[Integration][Allocators]")
template<typename T , typename ENABLE = std::enable_if_t<!std::is_same<bool, T>::value>>
hid_t	get_h5_datatype (const T &)
	map C types to hdf5 native types bool is explicit removed due to the fact that it is implementation-dependant More...
	BOOSTSUB_H5_DATATYPE (char, H5T_NATIVE_CHAR)
	BOOSTSUB_H5_DATATYPE (short, H5T_NATIVE_SHORT)
	BOOSTSUB_H5_DATATYPE (int, H5T_NATIVE_INT)
	BOOSTSUB_H5_DATATYPE (long, H5T_NATIVE_LONG)
	BOOSTSUB_H5_DATATYPE (long long, H5T_NATIVE_LLONG)
	BOOSTSUB_H5_DATATYPE (unsigned char, H5T_NATIVE_UCHAR)
	BOOSTSUB_H5_DATATYPE (unsigned short, H5T_NATIVE_USHORT)
	BOOSTSUB_H5_DATATYPE (unsigned int, H5T_NATIVE_UINT)
	BOOSTSUB_H5_DATATYPE (unsigned long, H5T_NATIVE_ULONG)
	BOOSTSUB_H5_DATATYPE (unsigned long long, H5T_NATIVE_ULLONG)
	BOOSTSUB_H5_DATATYPE (float, H5T_NATIVE_FLOAT)
	BOOSTSUB_H5_DATATYPE (double, H5T_NATIVE_DOUBLE)
hdf_path	operator/ (const hdf_path &lhs, const hdf_path &rhs)
	concatenates two paths with a directory separator More...
hdf_path	operator/ (const hdf_path &lhs, const std::string &rhs)
hdf_path	operator/ (const hdf_path &lhs, const char *rhs)
bool	operator== (const hdf_path &lhs, const hdf_path &rhs) noexcept
	Checks whether lhs and rhs are equal. More...
template<typename T , typename IT >
bool	getDataShape (hid_t grp, const std::string &aname, std::vector< IT > &sizes_out)
	free template function to read the (user) dimension and shape of the dataset. More...
template<typename T >
bool	checkShapeConsistency (hid_t grp, const std::string &aname, int rank, hsize_t *dims)
	free function to check dimension More...
template<typename T >
bool	h5d_read (hid_t grp, const std::string &aname, T *first, hid_t xfer_plist)
	return true, if successful More...
bool	h5d_check_existence (hid_t grp, const std::string &aname)
template<typename T >
bool	h5d_check_type (hid_t grp, const std::string &aname)
template<typename T >
bool	h5d_write (hid_t grp, const std::string &aname, hsize_t ndims, const hsize_t *dims, const T *first, hid_t xfer_plist)
template<typename T >
bool	h5d_read (hid_t grp, const std::string &aname, hsize_t ndims, const hsize_t *gcounts, const hsize_t *counts, const hsize_t *offsets, T *first, hid_t xfer_plist)
	return true, if successful More...
template<typename T >
bool	h5d_write (hid_t grp, const std::string &aname, hsize_t ndims, const hsize_t *gcounts, const hsize_t *counts, const hsize_t *offsets, const T *first, hid_t xfer_plist)
template<typename T >
bool	h5d_read (hid_t grp, const std::string &aname, hsize_t ndims, const hsize_t *gcounts, const hsize_t *counts, const hsize_t *offsets, hsize_t mem_ndims, const hsize_t *mem_gcounts, const hsize_t *mem_counts, const hsize_t *mem_offsets, T *first, hid_t xfer_plist)
	return true, if successful More...
template<typename T >
bool	h5d_write (hid_t grp, const std::string &aname, hsize_t ndims, const hsize_t *gcounts, const hsize_t *counts, const hsize_t *offsets, hsize_t mem_ndims, const hsize_t *mem_gcounts, const hsize_t *mem_counts, const hsize_t *mem_offsets, const T *first, hid_t xfer_plist)
template<typename T >
bool	h5d_append (hid_t grp, const std::string &aname, hsize_t &current, hsize_t ndims, const hsize_t *const dims, const T *const first, hsize_t chunk_size=1, hid_t xfer_plist=H5P_DEFAULT)
std::ostream &	operator<< (std::ostream &out, const HDFVersion &v)
std::istream &	operator>> (std::istream &is, HDFVersion &v)
template bool	approxEquality< float > (float val_a, float val_b, std::optional< double > eps)
template bool	approxEquality< std::complex< float > > (std::complex< float > val_a, std::complex< float > val_b, std::optional< double > eps)
template bool	approxEquality< double > (double val_a, double val_b, std::optional< double > eps)
template bool	approxEquality< std::complex< double > > (std::complex< double > val_a, std::complex< double > val_b, std::optional< double > eps)
template<typename T , IsComplex< T > = true>
bool	approxEquality (T val_a, T val_b, std::optional< double > eps)
template<class M1 , class M2 >
CheckMatrixResult	checkMatrix (M1 &a_mat, M2 &b_mat, const bool check_all=false, std::optional< const double > eps=std::nullopt)
	This function checks equality a_mat and b_mat elements M1, M2 need to have their element type declared M1::value_type and have an operator(i,j) accessor. More...
template<class T , unsigned D>
std::ostream &	operator<< (std::ostream &out, const NativePrint< TinyVector< T, D >> &np_vec)
template<class T >
std::ostream &	operator<< (std::ostream &out, const NativePrint< std::vector< T >> &np_vec)
template<>
std::ostream &	operator<< (std::ostream &out, const NativePrint< std::vector< bool >> &np_vec)
template<class T >
std::ostream &	operator<< (std::ostream &out, const NativePrint< Vector< T >> &np_vec)
template<class IT >
void	delete_iter (IT first, IT last)
	delete the pointers in [first,last) More...
template<typename IT1 , typename IT2 >
void	accumulate_elements (IT1 first, IT1 last, IT2 res)
template<class T >
ReportEngine &	operator<< (ReportEngine &o, const T &val)
template<typename T >
std::ostream &	operator<< (std::ostream &out, const std::vector< T > &rhs)
	collapsed vector printout [3, 3, 2, 2] is printed as [3(x2), 2(x2)] More...
std::string	strip (const std::string &s)
bool	whitespace (char c)
std::vector< std::string >	split (const std::string &s)
std::vector< std::string >	split (const std::string &s, const std::string &pattern)
int	string2int (const std::string &s)
double	string2real (const std::string &s)
std::string	int2string (const int &i)
std::string	real2string (const double &r)
bool	string2bool (const std::string &s)
template<class T >
std::vector< T >	convertStrToVec (const std::string &s)
	extract the contents of a string to a vector of something. separator is white spaces. More...
std::istream &	operator>> (std::istream &is, astring &rhs)
std::ostream &	operator<< (std::ostream &os, const astring &rhs)
bool	operator== (const astring &lhs, const astring &rhs)
	TEST_CASE ("checkMatrix_OhmmsMatrix_real", "[utilities][for_testing]")
	TEST_CASE ("checkMatrix_real", "[utilities][for_testing]")
	TEST_CASE ("RandomForTest_fillBufferRng_real", "[utilities][for_testing]")
	TEST_CASE ("RandomForTest_fillVectorRngReal", "[utilities][for_testing]")
	TEST_CASE ("RandomForTest_getVecRngReal", "[utilities][for_testing]")
	TEST_CASE ("RandomForTest_fillBufferRngComplex", "[utilities][for_testing]")
	TEST_CASE ("RandomForTest_fillVecRngComplex", "[utilities][for_testing]")
	TEST_CASE ("RandomForTest_getVecRngComplex", "[utilities][for_testing]")
	TEST_CASE ("RandomForTest_call_operator", "[utilities][for_testing]")
	TEST_CASE ("FakeRandom determinism", "[utilities]")
	TEST_CASE ("FakeRandom set_value", "[utilities]")
	TEST_CASE ("FakeRandom read write", "[utilities]")
	TEST_CASE ("FakeRandom noops", "[utilities]")
	TEST_CASE ("FakeRandom clone", "[utilities]")
	TEST_CASE ("ModernStringUtils_strToLower", "[utilities]")
	TEST_CASE ("ModernStringUtils_split", "[utilities]")
	TEST_CASE ("ModernStringUtils_string2Real", "[utilities]")
	TEST_CASE ("ModernStringUtils_string2Int", "[utilities]")
	TEST_CASE ("ModernStringUtils_strip", "[utilities]")
void	reset_string_output ()
void	init_string_output ()
	TEST_CASE ("OutputManager basic", "[utilities]")
	TEST_CASE ("OutputManager output", "[utilities]")
	TEST_CASE ("OutputManager pause", "[utilities]")
	TEST_CASE ("OutputManager shutoff", "[utilities]")
	TEST_CASE ("parsewords_empty", "[utilities]")
	TEST_CASE ("parsewords", "[utilities]")
	TEST_CASE ("readLine", "[utilities]")
	TEST_CASE ("getwords", "[utilities]")
	TEST_CASE ("getwordsWithMergedNumbers", "[utilities]")
void	print_vector (vector< int > &out)
	TEST_CASE ("FairDivideLow_one", "[utilities]")
	TEST_CASE ("FairDivideLow_two", "[utilities]")
	TEST_CASE ("FairDivideLow_three", "[utilities]")
	TEST_CASE ("FairDivideLow_four", "[utilities]")
	TEST_CASE ("FairDivideAligned", "[utilities]")
	TEST_CASE ("fairDivide_one", "[utilities]")
	TEST_CASE ("fairDivide_empties", "[utilities]")
	TEST_CASE ("fairDivide_typical", "[utilities]")
	TEST_CASE ("fairDivide_even", "[utilities]")
	TEST_CASE ("prime number set 32 bit", "[utilities]")
	TEST_CASE ("prime number set 64 bit", "[utilities]")
	TEST_CASE ("ProjectData", "[ohmmsapp]")
	TEST_CASE ("ProjectData::put no series", "[ohmmsapp]")
	TEST_CASE ("ProjectData::put with series", "[ohmmsapp]")
	TEST_CASE ("ProjectData::TestDriverVersion", "[ohmmsapp]")
	TEST_CASE ("ProjectData::TestIsComplex", "[ohmmsapp]")
	TEST_CASE ("Resource", "[utilities]")
	TEST_CASE ("DummyResource", "[utilities]")
	TEST_CASE ("ResourceCollection", "[utilities]")
	TEST_CASE ("make_seed", "[utilities]")
	TEST_CASE ("RandomNumberControl make_seeds", "[ohmmsapp]")
	TEST_CASE ("RandomNumberControl no random in xml", "[ohmmsapp]")
	TEST_CASE ("RandomNumberControl random in xml", "[ohmmsapp]")
template<typename T >
FakeChronoClock::duration	convert_to_ns (T in)
	TEST_CASE ("test_runtime_manager", "[utilities]")
	TEST_CASE ("test_loop_timer", "[utilities]")
	TEST_CASE ("test_loop_control", "[utilities]")
	TEST_CASE ("StdRandom mt19937 determinism", "[utilities]")
	TEST_CASE ("StdRandom save and load", "[utilities]")
	TEST_CASE ("StdRandom clone", "[utilities]")
	TEST_CASE ("StlPrettyPrint", "[utilities]")
	TEST_CASE ("string_utils_streamToVec", "[utilities]")
template<class CLOCK >
void	set_total_time (TimerType< CLOCK > *timer, double total_time_input)
template<class CLOCK >
void	set_num_calls (TimerType< CLOCK > *timer, long num_calls_input)
template<typename T >
double	convert_to_s (T in)
	TEST_CASE ("test_timer_stack", "[utilities]")
	TEST_CASE ("test_timer_scoped", "[utilities]")
	TEST_CASE ("test_timer_flat_profile", "[utilities]")
	TEST_CASE ("test_timer_flat_profile_same_name", "[utilities]")
	TEST_CASE ("test_timer_nested_profile", "[utilities]")
	TEST_CASE ("test_timer_nested_profile_two_children", "[utilities]")
	TEST_CASE ("test_timer_nested_profile_alt_routes", "[utilities]")
	TEST_CASE ("test_timer_nested_profile_collate", "[utilities]")
	TEST_CASE ("test setup timers", "[utilities]")
TimerManager< NewTimer > &	getGlobalTimerManager ()
NewTimer &	createGlobalTimer (const std::string &myname, timer_levels mylevel)
int	get_level (const std::string &stack_name)
std::string	get_leaf_name (const std::string &stack_name)
void	pad_string (const std::string &in, std::string &out, int field_len)
template<typename T >
void	bessel_steed_array_cpu (const int lmax, const T x, T *jl)
	Compute spherical bessel function from 0 to lmax. More...
template<typename T >
void	det_row_update (T *restrict pinv, const T *restrict tv, int m, int rowchanged, T c_ratio, T *restrict temp, T *restrict rcopy)
template<typename T >
void	det_col_update (T *restrict pinv, const T *restrict tv, int m, int colchanged, T c_ratio, T *restrict temp, T *restrict rcopy)
template<typename T >
void	getRatiosByRowSubstitution (const T *restrict tm_new, const T *restrict r_replaced, T *restrict ratios, int m, int howmany)
template<typename T , typename INDARRAY >
void	getRatiosByRowSubstitution (const T *restrict tm_new, const T *restrict r_replaced, T *restrict ratios, int m, const INDARRAY &ind)
template<typename T >
void	getRatiosByRowSubstitution_dummy (const T *restrict tm_new, const T *restrict r_replaced, T *restrict ratios, int m, int howmany)
template<typename T >
T	getRatioByColSubstitution (const T *restrict pinv, const T *restrict tc, int m, int colchanged)
	evaluate the determinant ratio with a column substitution More...
template<typename MAT , typename VV >
MAT::value_type	getRatioByColSubstitution (const MAT &pinv, const VV &tc, int colchanged)
template<typename MAT , typename VV , typename IV >
MAT::value_type	getRatioByColSubstitution (const MAT &refinv, const VV &tcm, VV &ratios, int m, int colchanged, int r_replaced, IV &ind)
	evaluate the ratio with a column substitution and multiple row substitutions More...
void	LUFactorization (int n, int m, double *restrict a, int n0, int *restrict piv)
	LU factorization of double. More...
void	LUFactorization (int n, int m, float *restrict a, const int &n0, int *restrict piv)
	LU factorization of float. More...
void	LUFactorization (int n, int m, std::complex< double > *restrict a, int n0, int *restrict piv)
	LU factorization of std::complex<double> More...
void	LUFactorization (int n, int m, std::complex< float > *restrict a, int n0, int *restrict piv)
	LU factorization of complex<float> More...
void	InvertLU (int n, double *restrict a, int n0, int *restrict piv, double *restrict work, int n1)
	Inversion of a double matrix after LU factorization. More...
void	InvertLU (const int &n, float *restrict a, const int &n0, int *restrict piv, float *restrict work, const int &n1)
	Inversion of a float matrix after LU factorization. More...
void	InvertLU (int n, std::complex< double > *restrict a, int n0, int *restrict piv, std::complex< double > *restrict work, int n1)
	Inversion of a std::complex<double> matrix after LU factorization. More...
void	InvertLU (int n, std::complex< float > *restrict a, int n0, int *restrict piv, std::complex< float > *restrict work, int n1)
	Inversion of a complex<float> matrix after LU factorization. More...
template<class T >
T	Invert (T *restrict x, int n, int m, T *restrict work, int *restrict pivot)
	inverse a matrix More...
template<class T >
T	Determinant (T *restrict x, int n, int m, int *restrict pivot)
	determinant of a matrix More...
template<class T >
T	Invert (T *restrict x, int n, int m)
	inverse a matrix More...
template<class T , class T1 >
void	InvertWithLog (T *restrict x, int n, int m, T *restrict work, int *restrict pivot, std::complex< T1 > &logdet)
template<class MatrixA >
MatrixA::value_type	invert_matrix (MatrixA &M, bool getdet=true)
	invert a matrix More...
template<typename MatA , typename VecB >
MatA::value_type	DetRatioByRow (const MatA &Minv, const VecB &newv, int rowchanged)
	determinant ratio with a row substitution More...
template<typename MatA , typename VecB >
MatA::value_type	DetRatioByColumn (const MatA &Minv, const VecB &newv, int colchanged)
	determinant ratio with a column substitution More...
template<typename T , typename ALLOC >
void	InverseUpdateByRow (Matrix< T, ALLOC > &Minv, Vector< T, ALLOC > &newrow, Vector< T, ALLOC > &rvec, Vector< T, ALLOC > &rvecinv, int rowchanged, T c_ratio)
	update a inverse matrix by a row substitution More...
template<typename T , typename ALLOC >
void	InverseUpdateByColumn (Matrix< T, ALLOC > &Minv, Vector< T, ALLOC > &newcol, Vector< T, ALLOC > &rvec, Vector< T, ALLOC > &rvecinv, int colchanged, T c_ratio)
template<typename T >
void	LinearFit (std::vector< T > &y, Matrix< T > &A, std::vector< T > &coefs)
template<class T >
std::ostream &	operator<< (std::ostream &out, const OneDimGridBase< T > &rhs)
template<typename T >
Tensor< T, 3 >	generateRotationMatrix (T rng1, T rng2, T rng3)
	Create a random 3D rotation matrix from three random numbers. More...
template<typename T >
T	smoothing (smoothing_functions func_id, T x, T &dx, T &d2x)
template float	smoothing (smoothing_functions func_id, float x, float &dx, float &d2x)
template double	smoothing (smoothing_functions func_id, double x, double &dx, double &d2x)
template<typename T , typename TRESIDUAL >
void	getSplineBound (const T x, const int nmax, int &ind, TRESIDUAL &dx)
	break x into the integer part and residual part and apply bounds More...
	TEST_CASE ("Bessel", "[numerics]")
	TEST_CASE ("Cartesian Tensor", "[numerics]")
	TEST_CASE ("Cartesian Tensor evaluateAll subset", "[numerics]")
	TEST_CASE ("Cartesian Tensor evaluateWithHessian subset", "[numerics]")
	TEST_CASE ("Cartesian Tensor evaluateWithThirdDeriv subset", "[numerics]")
	TEST_CASE ("Cartesian Tensor evaluateThirdDerivOnly subset", "[numerics]")
	TEST_CASE ("Basic Gaussian", "[numerics]")
	TEST_CASE ("Gaussian Combo", "[numerics]")
	TEST_CASE ("Gaussian Combo P", "[numerics]")
	TEST_CASE ("Gaussian Combo D", "[numerics]")
	TEST_CASE ("double_1d_grid_functor", "[numerics]")
	TEST_CASE ("double_1d_grid_functor_vs_n", "[numerics]")
	TEST_CASE ("bracket minimum", "[numerics]")
	TEST_CASE ("find minimum", "[numerics]")
	TEST_CASE ("spline_function_1", "[numerics]")
	TEST_CASE ("spline_function_2", "[numerics]")
	TEST_CASE ("spline_function_3", "[numerics]")
	TEST_CASE ("spline_function_4", "[numerics]")
	TEST_CASE ("spline_function_5", "[numerics]")
	TEST_CASE ("one_dim_cubic_spline_1", "[numerics]")
	TEST_CASE ("test oneDimCubicSplineLinearGrid", "[numerics]")
	TEST_CASE ("CheckSphericalIntegration", "[numerics]")
	TEMPLATE_TEST_CASE ("RandomRotationMatrix", "[numerics]", float, double)
	TEST_CASE ("SoA Cartesian Tensor", "[numerics]")
	TEST_CASE ("SoA Cartesian Tensor evaluateVGL subset", "[numerics]")
	TEST_CASE ("SoA Cartesian Tensor evaluateVGH subset", "[numerics]")
template<typename T >
void	test_spline_bounds ()
	TEST_CASE ("getSplineBound double", "[numerics]")
	TEST_CASE ("getSplineBound float", "[numerics]")
	TEST_CASE ("stdlib round", "[numerics]")
	TEST_CASE ("transform2gridfunctor", "[numerics]")
	TEST_CASE ("Legendre", "[numerics]")
	TEST_CASE ("Spherical Harmonics", "[numerics]")
	TEST_CASE ("Spherical Harmonics Many", "[numerics]")
	TEST_CASE ("Derivatives of Spherical Harmonics", "[numerics]")
	TEST_CASE ("Spherical Harmonics Wrapper", "[numerics]")
	TEST_CASE ("Cartesian derivatives of Spherical Harmonics", "[numerics]")
template<typename T >
T	LegendrePll (int l, T x)
template<typename T >
T	LegendrePlm (int l, int m, T x)
template<typename T >
std::complex< T >	Ylm (int l, int m, const TinyVector< T, 3 > &r)
	calculates Ylm param[in] l angular momentum param[in] m magnetic quantum number param[in] r position vector. More...
template<typename T >
void	derivYlmSpherical (const int l, const int m, const TinyVector< T, 3 > &r, std::complex< T > &theta_deriv, std::complex< T > &phi_deriv, const bool conj)
	calculate the derivative of a Ylm with respect to theta and phi param[in] l: angular momentum param[in] m: magnetic quantum number param[in] r: cartesian position align with [z,x,y]. More...
template<typename T >
std::complex< T >	sphericalHarmonic (const int l, const int m, const TinyVector< T, 3 > &r)
	wrapper for Ylm, which can take any normal position vector as an argument param[in] l angular momentum param[in] m magnetic quantum number param[in] r is a position vector. More...
template<typename T >
void	sphericalHarmonicGrad (const int l, const int m, const TinyVector< T, 3 > &r, TinyVector< std::complex< T >, 3 > &grad)
	get cartesian derivatives of spherical Harmonics. More...
bool	isnan (float)
	return true if the value is NaN. More...
bool	isnan (double a)
bool	isfinite (float)
	return true if the value is finite. More...
bool	isfinite (double a)
bool	isinf (float)
	return true if the value is Inf. More...
bool	isinf (double a)
template<typename T >
void	sincos (T a, T *restrict s, T *restrict c)
	sincos function wrapper More...
int	pow (int i, int n)
	return i^n More...
template<typename T , typename = typename std::enable_if<std::is_floating_point<T>::value>::type>
bool	iszero (T a)
template<class T1 , size_t ALIGN1, class T2 , size_t ALIGN2>
bool	operator== (const Mallocator< T1, ALIGN1 > &, const Mallocator< T2, ALIGN2 > &)
template<class T1 , size_t ALIGN1, class T2 , size_t ALIGN2>
bool	operator!= (const Mallocator< T1, ALIGN1 > &, const Mallocator< T2, ALIGN2 > &)
std::atomic< size_t >	CUDAallocator_device_mem_allocated (0)
size_t	getCUDAdeviceMemAllocated ()
template<class T1 , class T2 >
bool	operator== (const CUDAManagedAllocator< T1 > &, const CUDAManagedAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator!= (const CUDAManagedAllocator< T1 > &, const CUDAManagedAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator== (const CUDAAllocator< T1 > &, const CUDAAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator!= (const CUDAAllocator< T1 > &, const CUDAAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator== (const CUDAHostAllocator< T1 > &, const CUDAHostAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator!= (const CUDAHostAllocator< T1 > &, const CUDAHostAllocator< T2 > &)
template<typename T >
void	CUDAfill_n (T *ptr, size_t n, const T &value)
	fill device memory with a given value. More...
template void	CUDAfill_n< int > (int *ptr, size_t n, const int &value)
template void	CUDAfill_n< size_t > (size_t *ptr, size_t n, const size_t &value)
template void	CUDAfill_n< float > (float *ptr, size_t n, const float &value)
template void	CUDAfill_n< double > (double *ptr, size_t n, const double &value)
template void	CUDAfill_n< std::complex< float > > (std::complex< float > *ptr, size_t n, const std::complex< float > &value)
template void	CUDAfill_n< std::complex< double > > (std::complex< double > *ptr, size_t n, const std::complex< double > &value)
template<typename T >
CUDATypeMap< T >	castCUDAType (T var)
std::atomic< size_t >	dual_device_mem_allocated (0)
size_t	getDualDeviceMemAllocated ()
int	determineDefaultDeviceNum (int num_devices, int rank_id, int num_ranks)
	distribute MPI ranks among devices More...
std::ostream &	app_summary ()
std::ostream &	app_log ()
std::ostream &	app_error ()
std::ostream &	app_warning ()
std::ostream &	app_debug_stream ()
void	print_mem (const std::string &title, std::ostream &log)
std::atomic< size_t >	OMPallocator_device_mem_allocated (0)
size_t	getOMPdeviceMemAllocated ()
template<typename T >
T *	getOffloadDevicePtr (T *host_ptr)
template<typename T >
hipblasTypeMap< T >	casthipblasType (T var)
std::atomic< size_t >	SYCLallocator_device_mem_allocated (0)
size_t	getSYCLdeviceMemAllocated ()
template<class T1 , class T2 >
bool	operator== (const SYCLSharedAllocator< T1 > &, const SYCLSharedAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator!= (const SYCLSharedAllocator< T1 > &, const SYCLSharedAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator== (const SYCLAllocator< T1 > &, const SYCLAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator!= (const SYCLAllocator< T1 > &, const SYCLAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator== (const SYCLHostAllocator< T1 > &, const SYCLHostAllocator< T2 > &)
template<class T1 , class T2 >
bool	operator!= (const SYCLHostAllocator< T1 > &, const SYCLHostAllocator< T2 > &)
sycl::queue &	getSYCLDefaultDeviceDefaultQueue ()
	return a reference to the per-device default queue More...
sycl::queue	createSYCLInOrderQueueOnDefaultDevice ()
	create an in-order queue using the default device More...
sycl::queue	createSYCLQueueOnDefaultDevice ()
	create a out-of-order queue using the default device More...
size_t	getSYCLdeviceFreeMem ()
	query free memory on the default device More...
	TEST_CASE ("Aligned allocator", "[numerics]")
template<unsigned int N, typename T >
void	test_e2iphi ()
	TEST_CASE ("e2iphi", "[numerics]")
template<typename T >
void	test_isnan ()
	TEST_CASE ("isnan", "[numerics]")
	TEST_CASE ("CUDA_allocators", "[CUDA]")
	TEST_CASE ("OMPclass member", "[OMP]")
	TEST_CASE ("OMPdeepcopy", "[OMP]")
	TEST_CASE ("OMPmath", "[OMP]")
template<typename T >
void	test_gemm (const int M, const int N, const int K, const char transa, const char transb)
	TEST_CASE ("ompBLAS gemm", "[OMP]")
template<typename T >
void	test_gemv (const int M_b, const int N_b, const char trans)
template<typename T >
void	test_gemv_batched (const int M_b, const int N_b, const char trans, const int batch_count)
	TEST_CASE ("ompBLAS gemv", "[OMP]")
	TEST_CASE ("ompBLAS gemv notrans", "[OMP]")
template<typename T >
void	test_ger (const int M, const int N)
template<typename T >
void	test_ger_batched (const int M, const int N, const int batch_count)
	TEST_CASE ("ompBLAS ger", "[OMP]")
	TEST_CASE ("OMP runtime memory", "[OMP]")
	TEST_CASE ("SYCL_allocator", "[SYCL]")
	TEST_CASE ("SYCL_host_allocator", "[SYCL]")
	TEST_CASE ("OmpBLAS gemv", "[SYCL]")
	TEST_CASE ("OmpBLAS gemv notrans", "[SYCL]")
	TEST_CASE ("OmpBLAS ger", "[SYCL]")
template<PlatformKind PL, typename T >
void	test_one_gemm (const int M, const int N, const int K, const char transa, const char transb)
template<PlatformKind PL>
void	test_gemm_cases ()
template<PlatformKind PL, typename T >
void	test_one_gemv (const int M_b, const int N_b, const char trans)
template<PlatformKind PL>
void	test_gemv_cases ()
template<PlatformKind PL, typename T >
void	test_one_ger (const int M, const int N)
template<PlatformKind PL>
void	test_ger_cases ()
	TEST_CASE ("AccelBLAS", "[BLAS]")
	TEST_CASE ("PlatformSelector", "[platform]")
template<typename CT >
void	cancel (CT &r)
template<typename T >
void	bcast (T &a, Communicate *comm)
	TEST_CASE ("test_communicate_split_one", "[message]")
	TEST_CASE ("test_communicate_split_two", "[message]")
	TEST_CASE ("test_communicate_split_four", "[message]")
void	mpiTestFunctionWrapped (Communicate *comm, std::vector< double > &fake_args)
	Openmp generally works but is not guaranteed with std::atomic. More...
	TEST_CASE ("MPIExceptionWrapper function case", "[Utilities]")
	TEST_CASE ("MPIExceptionWrapper lambda case", "[Utilities]")
std::unique_ptr< DistanceTable >	createDistanceTableAA (ParticleSet &s, std::ostream &description)
	Class to manage multiple DistanceTable objects. More...
std::unique_ptr< DistanceTable >	createDistanceTableAAOMPTarget (ParticleSet &s, std::ostream &description)
	Adding SymmetricDTD to the list, e.g., el-el distance table. More...
std::unique_ptr< DistanceTable >	createDistanceTable (ParticleSet &s, std::ostream &description)
std::unique_ptr< DistanceTable >	createDistanceTableAB (const ParticleSet &s, ParticleSet &t, std::ostream &description)
	free function create a distable table of s-t More...
std::unique_ptr< DistanceTable >	createDistanceTableABOMPTarget (const ParticleSet &s, ParticleSet &t, std::ostream &description)
	Adding AsymmetricDTD to the list, e.g., el-el distance table. More...
std::unique_ptr< DistanceTable >	createDistanceTable (const ParticleSet &s, ParticleSet &t, std::ostream &description)
constexpr bool	operator & (DTModes x, DTModes y)
constexpr DTModes	operator| (DTModes x, DTModes y)
constexpr DTModes	operator~ (DTModes x)
DTModes &	operator|= (DTModes &x, DTModes y)
std::unique_ptr< DynamicCoordinates >	createDynamicCoordinates (const DynamicCoordinateKind kind)
	create DynamicCoordinates based on kind More...
template<typename T , unsigned D>
void	put2box (ParticleAttrib< TinyVector< T, D >> &inout)
	inout[i]=inout[i]-floor(inout[i]) More...
template<typename T , unsigned D>
void	put2box (const ParticleAttrib< TinyVector< T, D >> &in, ParticleAttrib< TinyVector< T, D >> &out)
	out[i]=in[i]-floor(in[i]) More...
template<typename T >
TinyVector< T, 3 >	lower_bound (const TinyVector< T, 3 > &a, const TinyVector< T, 3 > &b)
	helper function to determine the lower bound of a domain (need to move up) More...
template<typename T >
TinyVector< T, 3 >	upper_bound (const TinyVector< T, 3 > &a, const TinyVector< T, 3 > &b)
	helper function to determine the upper bound of a domain (need to move up) More...
template<class T , unsigned D>
bool	operator== (const CrystalLattice< T, D > &lhs, const CrystalLattice< T, D > &rhs)
template<class T , unsigned D>
bool	operator!= (const CrystalLattice< T, D > &lhs, const CrystalLattice< T, D > &rhs)
template<typename T >
bool	found_shorter_base (TinyVector< TinyVector< T, 3 >, 3 > &rb)
template<typename T >
void	find_reduced_basis (TinyVector< TinyVector< T, 3 >, 3 > &rb)
	TEST_CASE ("Crystal_lattice_periodic_bulk", "[lattice]")
	Lattice is defined but Open BC is also used. More...
	TEST_CASE ("LRBreakupParameters", "[lattice]")
	Lattice is defined but Open BC is also used. More...
	TEST_CASE ("open_bconds", "[lattice]")
	TEST_CASE ("periodic_bulk_bconds", "[lattice]")
	Lattice is defined but Open BC is also used. More...
	TEST_CASE ("uniform 3D Lattice layout", "[lattice]")
template<typename T >
std::unique_ptr< OneDimCubicSpline< T > >	createSpline4RbyVs_temp (const LRHandlerBase *aLR, T rcut, const LinearGrid< T > &agrid)
template<typename T >
std::unique_ptr< OneDimCubicSpline< T > >	createSpline4RbyVsDeriv_temp (const LRHandlerBase *aLR, T rcut, const LinearGrid< T > &agrid)
	TEST_CASE ("ewald3d", "[lrhandler]")
	evalaute bare Coulomb using EwaldHandler3D More...
	TEST_CASE ("ewald3d df", "[lrhandler]")
	evalaute bare Coulomb derivative using EwaldHandler3D More...
	TEST_CASE ("kcontainer at gamma in 3D", "[longrange]")
	TEST_CASE ("kcontainer at twist in 3D", "[longrange]")
	TEST_CASE ("kcontainer at gamma in 2D", "[longrange]")
	TEST_CASE ("kcontainer at twist in 2D", "[longrange]")
	TEST_CASE ("dummy", "[lrhandler]")
	evalaute bare Coulomb using DummyLRHandler More...
	TEST_CASE ("srcoul", "[lrhandler]")
	evalaute bare Coulomb in 3D More...
	TEST_CASE ("srcoul df", "[lrhandler]")
	evalaute bare Coulomb derivative in 3D More...
	TEST_CASE ("StructFact", "[lrhandler]")
	evalaute bare Coulomb in 3D using LRHandlerTemp More...
	TEST_CASE ("temp3d", "[lrhandler]")
	evalaute bare Coulomb in 3D using LRHandlerTemp More...
template<class T1 >
MakeReturn< UnaryNode< OpUnaryMinus, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t > >::Expression_t	operator- (const ParticleAttrib< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< OpUnaryPlus, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t > >::Expression_t	operator+ (const ParticleAttrib< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< OpBitwiseNot, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t > >::Expression_t	operator~ (const ParticleAttrib< T1 > &l)
template<class T1 >
MakeReturn< UnaryNode< OpIdentity, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t > >::Expression_t	PETE_identity (const ParticleAttrib< T1 > &l)
template<class T1 , class T2 >
MakeReturn< UnaryNode< OpCast< T1 >, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	peteCast (const T1 &, const ParticleAttrib< T2 > &l)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator+ (const ParticleAttrib< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator- (const ParticleAttrib< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator* (const ParticleAttrib< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator% (const ParticleAttrib< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator & (const ParticleAttrib< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator| (const ParticleAttrib< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator^ (const ParticleAttrib< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator+ (const ParticleAttrib< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator- (const ParticleAttrib< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator* (const ParticleAttrib< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator% (const ParticleAttrib< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const ParticleAttrib< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator| (const ParticleAttrib< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator^ (const ParticleAttrib< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator+ (const Expression< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator- (const Expression< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator* (const Expression< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator% (const Expression< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator| (const Expression< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator^ (const Expression< T1 > &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator+ (const ParticleAttrib< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator- (const ParticleAttrib< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator* (const ParticleAttrib< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator% (const ParticleAttrib< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator & (const ParticleAttrib< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator| (const ParticleAttrib< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator^ (const ParticleAttrib< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator+ (const T1 &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator- (const T1 &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator* (const T1 &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpMod, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator% (const T1 &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator & (const T1 &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator| (const T1 &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< ParticleAttrib< T2 > >::Leaf_t > >::Expression_t	operator^ (const T1 &l, const ParticleAttrib< T2 > &r)
template<class T1 , class T2 , class T3 >
MakeReturn< TrinaryNode< FnWhere, typename CreateLeaf< ParticleAttrib< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t, typename CreateLeaf< T3 >::Leaf_t > >::Expression_t	where (const ParticleAttrib< T1 > &c, const T2 &t, const T3 &f)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const Expression< T2 > &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t	operator & (const Expression< T1 > &l, const T2 &r)
template<class T1 , class T2 >
MakeReturn< BinaryNode< OpBitwiseAnd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t	operator & (const T1 &l, const Expression< T2 > &r)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	assign (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	operator+= (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	operator-= (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	operator*= (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	operator%= (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	operator|= (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	operator &= (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T1 , class RHS >
ParticleAttrib< T1 > &	operator^= (ParticleAttrib< T1 > &lhs, const RHS &rhs)
template<class T , class Op , class RHS >
void	evaluate (ParticleAttrib< T > &lhs, const Op &op, const Expression< RHS > &rhs)
template<class T >
std::ostream &	operator<< (std::ostream &out, const ParticleAttrib< T > &rhs)
template<class T , unsigned D>
T *	get_first_address (ParticleAttrib< TinyVector< T, D >> &a)
template<class T , unsigned D>
T *	get_last_address (ParticleAttrib< TinyVector< T, D >> &a)
template<class T , unsigned D>
void	normalize (ParticleAttrib< TinyVector< T, D >> &pa)
template<typename T , unsigned D>
T	Dot (const ParticleAttrib< TinyVector< T, D >> &pa, const ParticleAttrib< TinyVector< T, D >> &pb)
template<typename T , unsigned D>
T	Dot (const ParticleAttrib< TinyVector< std::complex< T >, D >> &pa, const ParticleAttrib< TinyVector< std::complex< T >, D >> &pb)
template<typename T , unsigned D>
std::complex< T >	CplxDot (const ParticleAttrib< TinyVector< std::complex< T >, D >> &pa, const ParticleAttrib< TinyVector< std::complex< T >, D >> &pb)
template<unsigned D>
double	Dot_CC (const ParticleAttrib< TinyVector< std::complex< double >, D >> &pa, const ParticleAttrib< TinyVector< std::complex< double >, D >> &pb)
template<typename T >
T	Sum (const ParticleAttrib< T > &pa)
template<typename T >
T	Sum (const ParticleAttrib< std::complex< T >> &pa)
template<typename T >
std::complex< T >	CplxSum (const ParticleAttrib< std::complex< T >> &pa)
template<class T , unsigned D>
void	Copy (const ParticleAttrib< TinyVector< std::complex< T >, D >> &c, ParticleAttrib< TinyVector< T, D >> &r)
template<class T , unsigned D>
void	Copy (const ParticleAttrib< TinyVector< T, D >> &c, ParticleAttrib< TinyVector< T, D >> &r)
template<class PL , class PV >
void	convert (const PL &lat, const PV &pin, PV &pout)
template<class PL , class PV >
void	convert2Cart (const PL &lat, PV &pin)
template<class PL , class PV >
void	convert2Unit (const PL &lat, PV &pin)
template<class PL , class PV >
void	wrapAroundBox (const PL &lat, const PV &pin, PV &pout)
std::ostream &	operator<< (std::ostream &o_stream, PosUnit pos_unit)
	write unit type in human readable format More...
std::istream &	operator>> (std::istream &i_stream, PosUnit &pos_unit)
	Read unit type recorded in int. More...
template<class T , class RG >
void	assignGaussRand (T *restrict a, unsigned n, RG &rng)
template<class T , class RG >
void	assignUniformRand (T *restrict a, unsigned n, RG &rng)
template<typename T , unsigned D, class RG >
void	makeGaussRandomWithEngine (ParticleAttrib< TinyVector< T, D >> &a, RG &rng)
template<typename T , unsigned D, class RG >
void	makeGaussRandomWithEngine (std::vector< TinyVector< T, D >> &a, RG &rng)
template<typename T , class RG >
void	makeGaussRandomWithEngine (std::vector< T > &a, RG &rng)
template<typename T , class RG >
void	makeGaussRandomWithEngine (ParticleAttrib< T > &a, RG &rng)
template<CoordsType CT, class RG >
void	makeGaussRandomWithEngine (MCCoords< CT > &a, RG &rng)
template<typename T , unsigned D>
void	makeGaussRandom (std::vector< TinyVector< T, D >> &a)
template<typename T , unsigned D>
void	makeGaussRandom (Matrix< TinyVector< T, D >> &a)
	specialized functions: stick to overloading More...
template<typename T , unsigned D>
void	makeGaussRandom (ParticleAttrib< TinyVector< T, D >> &a)
template<typename T >
void	makeGaussRandom (ParticleAttrib< T > &a)
template<typename T , unsigned D>
void	makeUniformRandom (ParticleAttrib< TinyVector< T, D >> &a)
template<typename T >
void	makeUniformRandom (ParticleAttrib< T > &a)
template<typename T >
void	makeSphereRandom (ParticleAttrib< TinyVector< T, 3 >> &a)
template<typename T >
void	makeSphereRandom (ParticleAttrib< TinyVector< T, 2 >> &a)
template<unsigned int D>
void	double_test_case ()
	TEST_CASE ("particle_attrib_ops_double", "[particle_base]")
template<unsigned int D>
void	complex_test_case ()
	TEST_CASE ("particle_attrib_ops_complex", "[particle_base]")
	TEST_CASE ("particle_attrib_scalar", "[particle_base]")
	TEST_CASE ("particle_attrib_vector", "[particle_base]")
	TEST_CASE ("gaussian random array length 1", "[particle_base]")
	TEST_CASE ("gaussian random array length 2", "[particle_base]")
	TEST_CASE ("gaussian random array length 3", "[particle_base]")
	TEST_CASE ("gaussian random particle attrib array length 1", "[particle_base]")
	TEST_CASE ("gaussian random input one", "[particle_base]")
	TEST_CASE ("gaussian random input zero", "[particle_base]")
std::vector< double >	gauss_random_vals (size_test *3+(size_test *3) % 2+size_test)
	makeGaussRandomWithEngine (gauss_random_vals, rng)
	makeGaussRandomWithEngine (mc_coords_rs, rng)
	checkRs (mc_coords_rs.positions)
	makeGaussRandomWithEngine (mc_coords_rsspins, rng)
	checkRs (mc_coords_rsspins.positions)
	for (int i=0;i< size_test;++i) CHECK(Approx(gauss_random_vals[offset_for_rs+i])
	TEST_CASE ("read_lattice_xml", "[particle_io][xml]")
	TEST_CASE ("read_lattice_xml_lrhandle", "[particle_io][xml]")
	TEST_CASE ("read_particleset_xml", "[particle_io][xml]")
	TEST_CASE ("read_particleset_recorder_xml", "[particle_io][xml]")
	TEST_CASE ("read_dynamic_spin_eset_xml", "[particle_io][xml]")
	TEST_CASE ("read_particle_mass_same_xml", "[particle_io][xml]")
void	setSpeciesProperty (SpeciesSet &tspecies, int sid, xmlNodePtr cur)
	set the property of a SpeciesSet More...
static const TimerNameList_t< PSetTimers >	generatePSetTimerNames (std::string &obj_name)
template void	ParticleSet::mw_makeMove< CoordsType::POS > (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const MCCoords< CoordsType::POS > &displs)
template void	ParticleSet::mw_makeMove< CoordsType::POS_SPIN > (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const MCCoords< CoordsType::POS_SPIN > &displs)
template void	ParticleSet::mw_accept_rejectMove< CoordsType::POS > (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const std::vector< bool > &isAccepted, bool forward_mode)
template void	ParticleSet::mw_accept_rejectMove< CoordsType::POS_SPIN > (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const std::vector< bool > &isAccepted, bool forward_mode)
template void	PSdispatcher::flex_makeMove< CoordsType::POS > (const RefVectorWithLeader< ParticleSet > &p_list, int iat, const MCCoords< CoordsType::POS > &displs) const
template void	PSdispatcher::flex_makeMove< CoordsType::POS_SPIN > (const RefVectorWithLeader< ParticleSet > &p_list, int iat, const MCCoords< CoordsType::POS_SPIN > &displs) const
template void	PSdispatcher::flex_accept_rejectMove< CoordsType::POS > (const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool forward_mode) const
template void	PSdispatcher::flex_accept_rejectMove< CoordsType::POS_SPIN > (const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool forward_mode) const
	TEST_CASE ("distance_open_z", "[distance_table][xml]")
	TEST_CASE ("distance_open_xy", "[distance_table][xml]")
	TEST_CASE ("distance_open_species_deviation", "[distance_table][xml]")
SimulationCell	parse_pbc_fcc_lattice ()
SimulationCell	parse_pbc_lattice ()
void	parse_electron_ion_pbc_z (ParticleSet &ions, ParticleSet &electrons)
	TEST_CASE ("distance_pbc_z", "[distance_table][xml]")
void	test_distance_pbc_z_batched_APIs (DynamicCoordinateKind test_kind)
void	test_distance_fcc_pbc_z_batched_APIs (DynamicCoordinateKind test_kind)
	TEST_CASE ("distance_pbc_z batched APIs", "[distance_table][xml]")
void	test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST (DynamicCoordinateKind test_kind)
	TEST_CASE ("distance_pbc_z batched APIs ee NEED_TEMP_DATA_ON_HOST", "[distance_table][xml]")
	TEST_CASE ("test_distance_pbc_diamond", "[distance_table][xml]")
	TEST_CASE ("DTModes", "[particle]")
	TEST_CASE ("MCCoords", "[Particle]")
	TEST_CASE ("ParticleSetPool", "[qmcapp]")
	TEST_CASE ("ParticleSetPool random", "[qmcapp]")
	TEST_CASE ("ParticleSetPool putLattice", "[qmcapp]")
	TEST_CASE ("ParticleSet distance table management", "[particle]")
	TEST_CASE ("symmetric_distance_table OpenBC", "[particle]")
	TEST_CASE ("symmetric_distance_table PBC", "[particle]")
	TEST_CASE ("particle set lattice with vacuum", "[particle]")
	TEST_CASE ("SampleStack", "[particle]")
	TEST_CASE ("SoaDistanceTableAA compute_size", "[distance_table]")
	TEST_CASE ("VirtualParticleSet", "[particle]")
	TEST_CASE ("walker", "[particle]")
	TEST_CASE ("walker assumptions", "[particle]")
	Currently significant amounts of code assumes that the Walker by default has "Properties" ending with the LOCALPOTENTIAL element. More...
	TEST_CASE ("walker HDF read and write", "[particle]")
	TEST_CASE ("walker buffer add, update, restore", "[particle]")
template<class RealType , class PA >
std::ostream &	operator<< (std::ostream &out, const Walker< RealType, PA > &rhs)
std::string	make_bandinfo_filename (const std::string &root, int spin, int twist, const Tensor< int, 3 > &tilematrix, int gid)
std::string	make_bandgroup_name (const std::string &root, int spin, int twist, const Tensor< int, 3 > &tilematrix, int first, int last)
template<typename T >
T	SymTrace (T h00, T h01, T h02, T h11, T h12, T h22, const T gg[6])
	compute Trace(H*G) More...
template<typename T >
T	v_m_v (T h00, T h01, T h02, T h11, T h12, T h22, T g1x, T g1y, T g1z, T g2x, T g2y, T g2z)
	compute vector[3]^T x matrix[3][3] x vector[3] More...
template<typename T >
T	t3_contract (T h000, T h001, T h002, T h011, T h012, T h022, T h111, T h112, T h122, T h222, T g1x, T g1y, T g1z, T g2x, T g2y, T g2z, T g3x, T g3y, T g3z)
	Coordinate transform for a 3rd rank symmetric tensor representing coordinate derivatives (hence t3_contract, for contraction with vectors). More...
template<typename ST >
std::unique_ptr< BsplineReader >	createBsplineComplex (EinsplineSetBuilder *e, bool hybrid_rep, const std::string &useGPU)
	create a reader which handles complex (double size real) splines, C2R or C2C case spline storage and computation precision is ST More...
std::unique_ptr< BsplineReader >	createBsplineComplex (EinsplineSetBuilder *e, bool use_single, bool hybrid_rep, const std::string &useGPU)
	create a reader which handles complex (double size real) splines, C2R or C2C case spline storage and computation precision is double More...
std::unique_ptr< BsplineReader >	createBsplineReal (EinsplineSetBuilder *e, bool use_single, bool hybrid_rep, const std::string &useGPU)
	create a reader which handles real splines, R2R case spline storage and computation precision is double More...
template<typename ST >
std::unique_ptr< BsplineReader >	createBsplineReal (EinsplineSetBuilder *e, bool hybrid_rep, const std::string &useGPU)
	create a reader which handles real splines, R2R case spline storage and computation precision is ST More...
template<typename T >
void	unpack4fftw (const Vector< std::complex< T >> &cG, const std::vector< TinyVector< int, 3 >> &gvecs, const TinyVector< int, 3 > &maxg, Array< std::complex< T >, 3 > &fftbox)
	unpack packed cG to fftbox More...
template<typename T , typename T1 , typename T2 >
void	fix_phase_rotate_c2r (Array< std::complex< T >, 3 > &in, Array< T1, 3 > &out, const TinyVector< T2, 3 > &twist, T &phase_r, T &phase_i)
	rotate the state after 3dfft More...
template<typename T , typename T1 , typename T2 >
void	fix_phase_rotate_c2c (const Array< std::complex< T >, 3 > &in, Array< std::complex< T1 >, 3 > &out, const TinyVector< T2, 3 > &twist)
template<typename T , typename T1 , typename T2 >
void	fix_phase_rotate_c2c (const Array< std::complex< T >, 3 > &in, Array< T1, 3 > &out_r, Array< T1, 3 > &out_i, const TinyVector< T2, 3 > &twist, T &phase_r, T &phase_i)
template<typename T , typename T1 >
void	split_real_components_c2c (const Array< std::complex< T >, 3 > &in, Array< T1, 3 > &out_r, Array< T1, 3 > &out_i)
	Split FFTs into real/imaginary components. More...
template<typename T >
T	compute_norm (const Vector< std::complex< T >> &cG)
	Compute the norm of an orbital. More...
template<typename T , typename T2 >
void	compute_phase (const Array< std::complex< T >, 3 > &in, const TinyVector< T2, 3 > &twist, T &phase_r, T &phase_i)
	Compute the phase factor for rotation. More...
template<typename T >
void	fix_phase_rotate (const Array< std::complex< T >, 3 > &e2pi, Array< std::complex< T >, 3 > &in, Array< T, 3 > &out)
	rotate the state after 3dfft More...
template<typename T >
TinyVector< T, 3 >	IntPart (const TinyVector< T, 3 > &twist)
template<typename T >
TinyVector< T, 3 >	FracPart (const TinyVector< T, 3 > &twist)
bool	sortByIndex (BandInfo leftB, BandInfo rightB)
template<typename T >
sycl::event	applyW_stageV_sycl (sycl::queue &aq, const int *restrict delay_list_gpu, const int delay_count, T *restrict temp_gpu, const int numorbs, const int ndelay, T *restrict V_gpu, const T *restrict Ainv, const std::vector< sycl::event > &dependencies)
template sycl::event	applyW_stageV_sycl (sycl::queue &aq, const int *restrict delay_list_gpu, const int delay_count, float *restrict temp_gpu, const int numorbs, const int ndelay, float *restrict V_gpu, const float *restrict Ainv, const std::vector< sycl::event > &dependencies)
template sycl::event	applyW_stageV_sycl (sycl::queue &aq, const int *restrict delay_list_gpu, const int delay_count, double *restrict temp_gpu, const int numorbs, const int ndelay, double *restrict V_gpu, const double *restrict Ainv, const std::vector< sycl::event > &dependencies)
template sycl::event	applyW_stageV_sycl (sycl::queue &aq, const int *restrict delay_list_gpu, const int delay_count, std::complex< float > *restrict temp_gpu, const int numorbs, const int ndelay, std::complex< float > *restrict V_gpu, const std::complex< float > *restrict Ainv, const std::vector< sycl::event > &dependencies)
template sycl::event	applyW_stageV_sycl (sycl::queue &aq, const int *restrict delay_list_gpu, const int delay_count, std::complex< double > *restrict temp_gpu, const int numorbs, const int ndelay, std::complex< double > *restrict V_gpu, const std::complex< double > *restrict Ainv, const std::vector< sycl::event > &dependencies)
template<typename T , typename TMAT , typename INDEX >
std::complex< T >	computeLogDet_sycl (sycl::queue &aq, int n, int lda, const TMAT *restrict a, const INDEX *restrict pivot, const std::vector< sycl::event > &dependencies)
template std::complex< double >	computeLogDet_sycl (sycl::queue &aq, int n, int lda, const double *restrict a, const std::int64_t *restrict pivot, const std::vector< sycl::event > &dependencies)
template std::complex< double >	computeLogDet_sycl (sycl::queue &aq, int n, int lda, const std::complex< double > *restrict a, const std::int64_t *restrict pivot, const std::vector< sycl::event > &dependencies)
template<typename T >
sycl::event	applyW_stageV_sycl (sycl::queue &aq, const int *delay_list_gpu, const int delay_count, T *temp_gpu, const int numorbs, const int ndelay, T *V_gpu, const T *Ainv, const std::vector< sycl::event > &dependencies={})
template<typename T , typename TMAT , typename INDEX >
std::complex< T >	computeLogDet_sycl (sycl::queue &aq, int n, int lda, const TMAT *a, const INDEX *pivot, const std::vector< sycl::event > &dependencies={})
std::ostream &	operator<< (std::ostream &out, const ci_configuration &c)
std::ostream &	operator<< (std::ostream &out, const ci_configuration2 &c)
int	Xgetrf (int n, int m, float *restrict a, int lda, int *restrict piv)
	wrappers around xgetrf lapack routines More...
int	Xgetrf (int n, int m, std::complex< float > *restrict a, int lda, int *restrict piv)
int	Xgetrf (int n, int m, double *restrict a, int lda, int *restrict piv)
int	Xgetrf (int n, int m, std::complex< double > *restrict a, int lda, int *restrict piv)
int	Xgetri (int n, float *restrict a, int lda, int *restrict piv, float *restrict work, int &lwork)
	inversion of a float matrix after lu factorization More...
int	Xgetri (int n, std::complex< float > *restrict a, int lda, int *restrict piv, std::complex< float > *restrict work, int &lwork)
int	Xgetri (int n, double *restrict a, int lda, int *restrict piv, double *restrict work, int &lwork)
int	Xgetri (int n, std::complex< double > *restrict a, int lda, int *restrict piv, std::complex< double > *restrict work, int &lwork)
	inversion of a std::complex<double> matrix after lu factorization More...
template<typename T , typename T_FP >
void	computeLogDet (const T *restrict diag, int n, const int *restrict pivot, std::complex< T_FP > &logdet)
size_t	flat_idx (const int i, const int a, const int n)
template<typename VALUE >
VALUE	calcSmallDeterminant (size_t n, const VALUE *table_matrix, const int *it, const size_t nb_cols)
bool	Include (int i, int j, int k)
bool	Include (int i, int j)
template<class T >
bool	putContent2 (std::vector< T > &a, xmlNodePtr cur)
bool	readCuspInfo (const std::string &cuspInfoFile, const std::string &objectName, int OrbitalSetSize, Matrix< CuspCorrectionParameters > &info)
	Read cusp correction parameters from XML file. More...
void	saveCusp (const std::string &filename, const Matrix< CuspCorrectionParameters > &info, const std::string &id)
	save cusp correction info to a file. More...
void	broadcastCuspInfo (CuspCorrectionParameters &param, Communicate &Comm, int root)
	Broadcast cusp correction parameters. More...
void	splitPhiEta (int center, const std::vector< bool > &corrCenter, LCAOrbitalSet &phi, LCAOrbitalSet &eta)
	Divide molecular orbital into atomic S-orbitals on this center (phi), and everything else (eta). More...
void	removeSTypeOrbitals (const std::vector< bool > &corrCenter, LCAOrbitalSet &Phi)
	Remove S atomic orbitals from all molecular orbitals on all centers. More...
void	computeRadialPhiBar (ParticleSet *targetP, ParticleSet *sourceP, int curOrb_, int curCenter_, SPOSet *Phi, Vector< QMCTraits::RealType > &xgrid, Vector< QMCTraits::RealType > &rad_orb, const CuspCorrectionParameters &data)
	Compute the radial part of the corrected wavefunction. More...
RealType	getOneIdealLocalEnergy (RealType r, RealType Z, RealType beta0)
	Ideal local energy at one point. More...
void	getIdealLocalEnergy (const ValueVector &pos, RealType Z, RealType Rc, RealType ELorigAtRc, ValueVector &ELideal)
	Ideal local energy at a vector of points. More...
void	evalX (RealType valRc, GradType gradRc, ValueType lapRc, RealType Rc, RealType Z, RealType C, RealType valAtZero, RealType eta0, TinyVector< ValueType, 5 > &X)
	Evaluate various orbital quantities that enter as constraints on the correction. More...
void	X2alpha (const TinyVector< ValueType, 5 > &X, RealType Rc, TinyVector< ValueType, 5 > &alpha)
	Convert constraints to polynomial parameters. More...
RealType	getZeff (RealType Z, RealType etaAtZero, RealType phiBarAtZero)
	Effective nuclear charge to keep effective local energy finite at zero. More...
RealType	phiBar (const CuspCorrection &cusp, RealType r, OneMolecularOrbital &phiMO)
void	getCurrentLocalEnergy (const ValueVector &pos, RealType Zeff, RealType Rc, RealType originalELatRc, CuspCorrection &cusp, OneMolecularOrbital &phiMO, ValueVector &ELcurr)
	Compute effective local energy at vector of points. More...
RealType	getOriginalLocalEnergy (const ValueVector &pos, RealType Zeff, RealType Rc, OneMolecularOrbital &phiMO, ValueVector &Elorig)
	Local energy from uncorrected orbital. More...
RealType	getELchi2 (const ValueVector &ELcurr, const ValueVector &ELideal)
	Sum of squares difference between the current and ideal local energies This is the objective function to be minimized. More...
RealType	evaluateForPhi0Body (RealType phi0, ValueVector &pos, ValueVector &ELcurr, ValueVector &ELideal, CuspCorrection &cusp, OneMolecularOrbital &phiMO, ValGradLap phiAtRc, RealType etaAtZero, RealType ELorigAtRc, RealType Z)
RealType	minimizeForPhiAtZero (CuspCorrection &cusp, OneMolecularOrbital &phiMO, RealType Z, RealType eta0, ValueVector &pos, ValueVector &ELcurr, ValueVector &ELideal, RealType start_phi0)
	Minimize chi2 with respect to phi at zero for a fixed Rc. More...
void	minimizeForRc (CuspCorrection &cusp, OneMolecularOrbital &phiMO, RealType Z, RealType Rc_init, RealType Rc_max, RealType eta0, ValueVector &pos, ValueVector &ELcurr, ValueVector &ELideal)
	Minimize chi2 with respect to Rc and phi at zero. More...
void	applyCuspCorrection (const Matrix< CuspCorrectionParameters > &info, ParticleSet &targetPtcl, ParticleSet &sourcePtcl, LCAOrbitalSet &lcao, SoaCuspCorrection &cusp, const std::string &id)
void	generateCuspInfo (Matrix< CuspCorrectionParameters > &info, const ParticleSet &targetPtcl, const ParticleSet &sourcePtcl, const LCAOrbitalSet &lcao, const std::string &id, Communicate &Comm)
bool	is_same (const xmlChar *a, const char *b)
template<typename T , unsigned D, typename Alloc >
void	Product_ABt (const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
	Find a better place for other user classes, Matrix should be padded as well. More...
void	print (OptimizableFunctorBase &func, std::ostream &os, double extent=-1.0)
	evaluates a functor (value and derivative) and dumps the quantities to output More...
std::string	extractCoefficientsID (xmlNodePtr cur)
	return the id of the first coefficients. If not found, return an emtpy string More...
template<typename T >
std::complex< T >	convertValueToLog (const std::complex< T > &logpsi)
	evaluate log(psi) as log(|psi|) and phase More...
template<typename T >
std::complex< T >	convertValueToLog (const T logpsi)
	TEST_CASE ("cuSolverInverter_bench", "[wavefunction][benchmark]")
std::ostream &	operator<< (std::ostream &out, const DiracComputeBenchmarkParameters &dcbmp)
	TEST_CASE ("DiracMatrixComputeCUDA_large_determinants_benchmark_legacy_1024_4", "[wavefunction][fermion][.benchmark]")
	This and other [.benchmark] benchmarks only run if "[benchmark]" is explicitly passed as tag to test. More...
	TEST_CASE ("benchmark_DiracMatrixComputeCUDA_vs_legacy_256_10", "[wavefunction][fermion][benchmark]")
	This test will run by default. More...
	TEST_CASE ("benchmark_DiracMatrixComputeCUDASingle_vs_legacy_256_10", "[wavefunction][fermion][.benchmark]")
	Only runs if [benchmark] tag is passed. More...
	TEST_CASE ("benchmark_DiracMatrixComputeCUDASingle_vs_legacy_1024_4", "[wavefunction][fermion][.benchmark]")
	Only runs if [benchmark] tag is passed. More...
	TEST_CASE ("rocSolverInverter_bench", "[wavefunction][benchmark]")
template<typename T >
void	fillIdentityMatrix (Matrix< T > &m)
	TEST_CASE ("Jastrow 2D", "[wavefunction]")
void	test_cartesian_ao ()
void	test_dirac_ao ()
	TEST_CASE ("Cartesian Gaussian Ordering", "[wavefunction]")
	TEST_CASE ("Dirac Cartesian Gaussian Ordering", "[wavefunction]")
	TEST_CASE ("ci_configuration2", "[wavefunction]")
	TEST_CASE ("CompositeSPO::diamond_1x1x1", "[wavefunction")
	TEST_CASE ("ConstantSPOSet", "[wavefunction]")
	TEST_CASE ("Gaussian Functor", "[wavefunction]")
	TEST_CASE ("CountingJastrow", "[wavefunction]")
	TEST_CASE ("cuBLAS_LU::computeLogDet", "[wavefunction][CUDA]")
	Single double computeLogDet. More...
	TEST_CASE ("cuBLAS_LU::computeLogDet_complex", "[wavefunction][CUDA]")
	TEST_CASE ("cuBLAS_LU::computeLogDet_float", "[wavefunction][CUDA]")
	while this working is a good test, in production code its likely we want to widen the matrix M to double and thereby the LU matrix as well. More...
std::vector< StdComp, CUDAHostAllocator< StdComp > >	dev_lu (lu.size())
std::vector< StdComp, CUDAHostAllocator< StdComp > >	dev_lu2 (lu2.size())
std::vector< StdComp *, CUDAHostAllocator< StdComp * > >	lus (batch_size)
std::vector< StdComp *, CUDAAllocator< StdComp * > >	dev_lus (batch_size)
std::vector< StdComp, CUDAHostAllocator< StdComp > >	log_values (batch_size)
std::vector< StdComp, CUDAAllocator< StdComp > >	dev_log_values (batch_size)
std::vector< int, CUDAAllocator< int > >	dev_pivots (pivots.size())
	cudaErrorCheck (cudaMemcpyAsync(dev_lu.data(), lu.data(), sizeof(decltype(lu)::value_type) *lu.size(), cudaMemcpyHostToDevice, hstream), "cudaMemcpyAsync failed copying log_values to device")
	cudaErrorCheck (cudaMemcpyAsync(dev_lu2.data(), lu2.data(), sizeof(decltype(lu2)::value_type) *lu2.size(), cudaMemcpyHostToDevice, hstream), "cudaMemcpyAsync failed copying log_values to device")
	cudaErrorCheck (cudaMemcpyAsync(dev_lus.data(), lus.data(), sizeof(decltype(lus)::value_type) *lus.size(), cudaMemcpyHostToDevice, hstream), "cudaMemcpyAsync failed copying log_values to device")
	cudaErrorCheck (cudaMemcpyAsync(dev_pivots.data(), pivots.data(), sizeof(int) *pivots.size(), cudaMemcpyHostToDevice, hstream), "cudaMemcpyAsync failed copying log_values to device")
	cudaErrorCheck (cudaMemcpyAsync(log_values.data(), dev_log_values.data(), sizeof(std::complex< double >) *2, cudaMemcpyDeviceToHost, hstream), "cudaMemcpyAsync failed copying log_values from device")
	cudaErrorCheck (cudaStreamSynchronize(hstream), "cudaStreamSynchronize failed!")
	CHECK (log_values[0]==ComplexApprox(std::complex< double >{ 5.603777579195571, -6.1586603331188225 }))
	CHECK (log_values[1]==ComplexApprox(std::complex< double >{ 5.531331998282581, -8.805487075984523 }))
	TEST_CASE ("cuBLAS_LU::getrf_batched_complex", "[wavefunction][CUDA]")
std::vector< double, CUDAAllocator< double > >	devM_vec (M_vec.size())
std::vector< double, CUDAAllocator< double > >	devM2_vec (M2_vec.size())
std::vector< double *, CUDAAllocator< double * > >	devMs (Ms.size())
std::vector< int, CUDAHostAllocator< int > >	pivots (8, -1.0)
std::vector< int, CUDAHostAllocator< int > >	infos (8, 1.0)
std::vector< int, CUDAAllocator< int > >	dev_infos (pivots.size())
	cudaErrorCheck (cudaMemcpyAsync(devM_vec.data(), M_vec.data(), sizeof(decltype(M_vec)::value_type) *M_vec.size(), cudaMemcpyHostToDevice, hstream), "cudaMemcpyAsync failed copying M to device")
	cudaErrorCheck (cudaMemcpyAsync(devM2_vec.data(), M2_vec.data(), sizeof(decltype(M2_vec)::value_type) *M2_vec.size(), cudaMemcpyHostToDevice, hstream), "cudaMemcpyAsync failed copying M2 to device")
	cudaErrorCheck (cudaMemcpyAsync(devMs.data(), Ms.data(), sizeof(decltype(Ms)::value_type) *Ms.size(), cudaMemcpyHostToDevice, hstream), "cudaMemcpyAsync failed copying Ms to device")
	cudaErrorCheck (cudaMemcpyAsync(M_vec.data(), devM_vec.data(), sizeof(decltype(M_vec)::value_type) *M_vec.size(), cudaMemcpyDeviceToHost, hstream), "cudaMemcpyAsync failed copying invM from device")
	cudaErrorCheck (cudaMemcpyAsync(M2_vec.data(), devM2_vec.data(), sizeof(decltype(M2_vec)::value_type) *M2_vec.size(), cudaMemcpyDeviceToHost, hstream), "cudaMemcpyAsync failed copying invM from device")
	cudaErrorCheck (cudaMemcpyAsync(pivots.data(), dev_pivots.data(), sizeof(int) *pivots.size(), cudaMemcpyDeviceToHost, hstream), "cudaMemcpyAsync failed copying pivots from device")
testing::MatrixAccessor< double >	M_mat (M_vec.data(), 4, 4)
testing::MatrixAccessor< double >	lu_mat (lu.data(), 4, 4)
testing::MatrixAccessor< double >	M2_mat (M2_vec.data(), 4, 4)
testing::MatrixAccessor< double >	lu2_mat (lu2.data(), 4, 4)
	checkArray (real_pivot, pivots, 8)
	CHECKED_ELSE (check_matrix_result.result)
	TEST_CASE ("cuBLAS_LU::getri_batched", "[wavefunction][CUDA]")
	TEMPLATE_TEST_CASE ("cuSolverInverter", "[wavefunction][fermion]", double, float)
template<typename T1 , typename T2 >
void	check_matrix (Matrix< T1 > &a, Matrix< T2 > &b)
template<typename DET >
void	test_DiracDeterminant_first (const DetMatInvertor inverter_kind)
	TEST_CASE ("DiracDeterminant_first", "[wavefunction][fermion]")
template<typename DET >
void	test_DiracDeterminant_second (const DetMatInvertor inverter_kind)
	TEST_CASE ("DiracDeterminant_second", "[wavefunction][fermion]")
template<typename DET >
void	test_DiracDeterminant_delayed_update (const DetMatInvertor inverter_kind)
	TEST_CASE ("DiracDeterminant_delayed_update", "[wavefunction][fermion]")
template<PlatformKind PL>
void	test_DiracDeterminantBatched_first ()
	TEST_CASE ("DiracDeterminantBatched_first", "[wavefunction][fermion]")
template<PlatformKind PL>
void	test_DiracDeterminantBatched_second ()
	TEST_CASE ("DiracDeterminantBatched_second", "[wavefunction][fermion]")
template<PlatformKind PL>
void	test_DiracDeterminantBatched_delayed_update (int delay_rank, DetMatInvertor matrix_inverter_kind)
	TEST_CASE ("DiracDeterminantBatched_delayed_update", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrix_identity", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrix_inverse", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrix_inverse_matching", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrix_inverse_matching_2", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrix_inverse_complex", "[wavefunction][fermion]")
	This test case is meant to match the cuBLAS_LU::getrf_batched_complex. More...
	TEST_CASE ("DiracMatrix_update_row", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrixComputeCUDA_cuBLAS_geam_call", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrixComputeCUDA_different_batch_sizes", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrixComputeCUDA_complex_determinants_against_legacy", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrixComputeCUDA_large_determinants_against_legacy", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrixComputeOMPTarget_different_batch_sizes", "[wavefunction][fermion]")
	TEST_CASE ("DiracMatrixComputeOMPTarget_large_determinants_against_legacy", "[wavefunction][fermion]")
	TEST_CASE ("Einspline SPO from HDF diamond_1x1x1", "[wavefunction]")
	TEST_CASE ("Einspline SPO from HDF diamond_2x1x1 5 electrons", "[wavefunction]")
	TEST_CASE ("EinsplineSetBuilder CheckLattice", "[wavefunction]")
	TEST_CASE ("Einspline SPO from HDF NiO a16 97 electrons", "[wavefunction]")
	TEST_CASE ("ExampleHe", "[wavefunction]")
	TEST_CASE ("Hybridrep SPO from HDF diamond_1x1x1", "[wavefunction]")
	TEST_CASE ("Hybridrep SPO from HDF diamond_2x1x1", "[wavefunction]")
	TEST_CASE ("BSpline functor zero", "[wavefunction]")
	TEST_CASE ("BSpline functor one", "[wavefunction]")
void	test_J1_spline (const DynamicCoordinateKind kind_selected)
	TEST_CASE ("BSpline builder Jastrow J1", "[wavefunction]")
	TEST_CASE ("J1 evaluate derivatives Jastrow", "[wavefunction]")
	TEST_CASE ("J1 evaluate derivatives Jastrow with two species", "[wavefunction]")
	TEST_CASE ("J1 evaluate derivatives Jastrow with two species one without Jastrow", "[wavefunction]")
	TEST_CASE ("J1 spin evaluate derivatives Jastrow", "[wavefunction]")
	TEST_CASE ("J1 spin evaluate derivatives multiparticle Jastrow", "[wavefunction]")
	TEST_CASE ("BSpline builder Jastrow J2", "[wavefunction]")
	TEST_CASE ("TwoBodyJastrow simple", "[wavefunction]")
	TEST_CASE ("TwoBodyJastrow one species and two variables", "[wavefunction]")
ParticleSet	get_two_species_particleset (const SimulationCell &simulation_cell)
	TEST_CASE ("TwoBodyJastrow two variables", "[wavefunction]")
	TEST_CASE ("TwoBodyJastrow variables fail", "[wavefunction]")
	TEST_CASE ("TwoBodyJastrow other variables", "[wavefunction]")
	TEST_CASE ("TwoBodyJastrow Jastrow three particles of three types", "[wavefunction]")
	TEST_CASE ("kspace jastrow", "[wavefunction]")
	TEST_CASE ("lattice gaussian", "[wavefunction]")
void	test_LCAO_DiamondC_2x1x1_real (const bool useOffload)
void	test_LCAO_DiamondC_2x1x1_cplx (const bool useOffload)
	TEST_CASE ("LCAOrbitalSet batched PBC DiamondC", "[wavefunction]")
	TEST_CASE ("LCAOrbitalSet batched PBC DiamondC offload", "[wavefunction]")
	TEST_CASE ("LCAOrbitalBuilder", "[wavefunction][LCAO]")
void	test_He (bool transform)
	TEST_CASE ("ReadMolecularOrbital GTO He", "[wavefunction]")
	TEST_CASE ("ReadMolecularOrbital Numerical He", "[wavefunction]")
void	test_He_mw (bool transform)
	TEST_CASE ("mw_evaluate Numerical He", "[wavefunction]")
void	test_EtOH_mw (bool transform)
	TEST_CASE ("mw_evaluate Numerical EtOH", "[wavefunction]")
	TEST_CASE ("mw_evaluate GTO EtOH", "[wavefunction]")
void	test_Ne (bool transform)
	TEST_CASE ("ReadMolecularOrbital GTO Ne", "[wavefunction]")
	TEST_CASE ("ReadMolecularOrbital Numerical Ne", "[wavefunction]")
	TEST_CASE ("ReadMolecularOrbital HCN", "[wavefunction]")
void	test_HCN (bool transform)
	TEST_CASE ("ReadMolecularOrbital GTO HCN", "[wavefunction]")
	TEST_CASE ("ReadMolecularOrbital Numerical HCN", "[wavefunction]")
void	test_lcao_spinor ()
void	test_lcao_spinor_excited ()
void	test_lcao_spinor_ion_derivs ()
	TEST_CASE ("ReadMolecularOrbital GTO spinor", "[wavefunction]")
	TEST_CASE ("ReadMolecularOrbital GTO spinor with excited", "[wavefunction]")
	TEST_CASE ("spinor ion derivatives for molecule", "[wavefunction]")
	TEST_CASE ("SmallMatrixDetCalculator::evaluate-Small", "[wavefunction][fermion][multidet]")
	Simple synthetic test case will trip on changes in this method. More...
void	test_LiH_msd (const std::string &spo_xml_string, const std::string &check_sponame, int check_spo_size, int check_basisset_size, int test_nlpp_algorithm_batched, int test_batched_api)
	TEST_CASE ("LiH multi Slater dets table_method", "[wavefunction]")
	TEST_CASE ("LiH multi Slater dets precomputed_table_method", "[wavefunction]")
	TEST_CASE ("LogGridLight", "[wavefunction][LCAO]")
	TEST_CASE ("MultiQuinticSpline", "[wavefunction][LCAO]")
	TEST_CASE ("NaNguard", "[wavefunction]")
	TEST_CASE ("Test OptimizableObject", "[wavefunction]")
	TEST_CASE ("OptimizableObject HDF output and input", "[wavefunction]")
	TEST_CASE ("Pade functor", "[wavefunction]")
	TEST_CASE ("Pade2 functor", "[wavefunction]")
	TEST_CASE ("Pade Jastrow", "[wavefunction]")
	TEST_CASE ("Pade2 Jastrow", "[wavefunction]")
	TEST_CASE ("PolynomialFunctor3D functor zero", "[wavefunction]")
void	test_J3_polynomial3D (const DynamicCoordinateKind kind_selected)
	TEST_CASE ("PolynomialFunctor3D Jastrow", "[wavefunction]")
	TEST_CASE ("PlaneWave SPO from HDF for BCC H", "[wavefunction]")
	TEST_CASE ("PlaneWave SPO from HDF for LiH arb", "[wavefunction]")
void	test_C_diamond ()
	TEST_CASE ("ReadMolecularOrbital GTO Carbon Diamond", "[wavefunction]")
	TEMPLATE_TEST_CASE ("rocSolverInverter", "[wavefunction][fermion]", double, float)
	TEST_CASE ("RotatedSPOs via SplineR2R", "[wavefunction]")
	TEST_CASE ("RotatedSPOs createRotationIndices", "[wavefunction]")
	TEST_CASE ("RotatedSPOs constructAntiSymmetricMatrix", "[wavefunction]")
	TEST_CASE ("RotatedSPOs exponentiate matrix", "[wavefunction]")
	TEST_CASE ("RotatedSPOs log matrix", "[wavefunction]")
	TEST_CASE ("RotatedSPOs exp-log matrix", "[wavefunction]")
	TEST_CASE ("RotatedSPOs hcpBe", "[wavefunction]")
	TEST_CASE ("RotatedSPOs construct delta matrix", "[wavefunction]")
	TEST_CASE ("RotatedSPOs read and write parameters", "[wavefunction]")
	TEST_CASE ("RotatedSPOs read and write parameters history", "[wavefunction]")
	TEST_CASE ("RotatedSPOs mw_ APIs", "[wavefunction]")
void	setupParticleSetPool (ParticleSetPool &pp)
void	setupParticleSetPoolBe (ParticleSetPool &pp)
std::string	setupRotationXML (const std::string &rot_angle_up, const std::string &rot_angle_down, const std::string &coeff_up, const std::string &coeff_down)
	TEST_CASE ("Rotated LCAO WF0 zero angle", "[qmcapp]")
	TEST_CASE ("Rotated LCAO WF1", "[qmcapp]")
	TEST_CASE ("Rotated LCAO WF2 with jastrow", "[qmcapp]")
	TEST_CASE ("Rotated LCAO WF1, MO coeff rotated, zero angle", "[qmcapp]")
	TEST_CASE ("Rotated LCAO WF1 MO coeff rotated, half angle", "[qmcapp]")
	TEST_CASE ("Rotated LCAO rotation consistency", "[qmcapp]")
	TEST_CASE ("Rotated LCAO Be single determinant", "[qmcapp]")
	TEST_CASE ("Rotated LCAO Be multi determinant with one determinant", "[qmcapp]")
	TEST_CASE ("Rotated LCAO Be two determinant", "[qmcapp]")
	TEST_CASE ("RPA Jastrow", "[wavefunction]")
	TEST_CASE ("ShortRangeCuspJastrowFunctor", "[wavefunction]")
	TEST_CASE ("SlaterDet mw_ APIs", "[wavefunction]")
	TEST_CASE ("readCuspInfo", "[wavefunction]")
	TEST_CASE ("applyCuspInfo", "[wavefunction]")
	TEST_CASE ("HCN MO with cusp", "[wavefunction]")
	TEST_CASE ("Ethanol MO with cusp", "[wavefunction]")
	TEST_CASE ("broadcastCuspInfo", "[wavefunction]")
	TEST_CASE ("Spline applyRotation zero rotation", "[wavefunction]")
	TEST_CASE ("Spline applyRotation one rotation", "[wavefunction]")
	TEST_CASE ("Spline applyRotation two rotations", "[wavefunction]")
void	test_He_sto3g_xml_input (const std::string &spo_xml_string)
	TEST_CASE ("SPO input spline from xml He_sto3g", "[wavefunction]")
void	test_LiH_msd_xml_input (const std::string &spo_xml_string, const std::string &check_sponame, int check_spo_size, int check_basisset_size)
	TEST_CASE ("SPO input spline from xml LiH_msd", "[wavefunction]")
void	test_LiH_msd_xml_input_with_positron (const std::string &spo_xml_string, const std::string &check_sponame, int check_spo_size, int check_basisset_size)
	TEST_CASE ("SPO input spline from xml LiH_msd arbitrary species", "[wavefunction]")
	TEST_CASE ("SPO input spline from h5 LiH_msd arbitrary species", "[wavefunction]")
void	test_diamond_2x1x1_xml_input (const std::string &spo_xml_string)
	TEST_CASE ("SPO input spline from HDF diamond_2x1x1", "[wavefunction]")
template<typename T , typename T_FP >
void	test_inverse (const std::int64_t N)
	TEMPLATE_TEST_CASE ("syclSolverInverter", "[wavefunction][fermion]", double, float)
	TEST_CASE ("TrialWaveFunction_diamondC_1x1x1", "[wavefunction]")
template<class DiracDet , class SPO_precision >
void	testTrialWaveFunction_diamondC_2x1x1 (const int ndelay, const OffloadSwitches &offload_switches)
	Templated test of TrialWF with different DiracDet flavors. More...
	TEST_CASE ("TrialWaveFunction_diamondC_2x1x1", "[wavefunction]")
std::unique_ptr< TrialWaveFunction >	setup_He_wavefunction (Communicate *c, ParticleSet &elec, ParticleSet &ions, const WaveFunctionFactory::PSetMap &particle_set_map)
	TEST_CASE ("TrialWaveFunction flex_evaluateParameterDerivatives", "[wavefunction]")
UPtrVector< ParticleSet::ParticleGradient >	create_particle_gradient (int nelec, int nentry)
UPtrVector< ParticleSet::ParticleLaplacian >	create_particle_laplacian (int nelec, int nentry)
	TEST_CASE ("TrialWaveFunction flex_evaluateDeltaLogSetup", "[wavefunction]")
	TEST_CASE ("TWFGrads", "[QMCWaveFunctions]")
	TEST_CASE ("UserJastrowFunctor", "[wavefunction]")
	TEST_CASE ("WaveFunctionFactory", "[wavefunction]")
	TEST_CASE ("WaveFunctionPool", "[qmcapp]")
static TimerNameList_t< TimerEnum >	create_names (std::string_view myName)
template void	TrialWaveFunction::mw_evalGrad< CoordsType::POS > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, TWFGrads< CoordsType::POS > &grads)
template void	TrialWaveFunction::mw_evalGrad< CoordsType::POS_SPIN > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, TWFGrads< CoordsType::POS_SPIN > &grads)
template void	TrialWaveFunction::mw_calcRatioGrad< CoordsType::POS > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CoordsType::POS > &grads)
template void	TrialWaveFunction::mw_calcRatioGrad< CoordsType::POS_SPIN > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CoordsType::POS_SPIN > &grads)
template void	TWFdispatcher::flex_evalGrad< CoordsType::POS > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, TWFGrads< CoordsType::POS > &grads) const
template void	TWFdispatcher::flex_evalGrad< CoordsType::POS_SPIN > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, TWFGrads< CoordsType::POS_SPIN > &grads) const
template void	TWFdispatcher::flex_calcRatioGrad< CoordsType::POS > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CoordsType::POS > &grads) const
template void	TWFdispatcher::flex_calcRatioGrad< CoordsType::POS_SPIN > (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CoordsType::POS_SPIN > &grads) const
template void	WaveFunctionComponent::mw_evalGrad< CoordsType::POS > (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, TWFGrads< CoordsType::POS > &grad_now) const
template void	WaveFunctionComponent::mw_evalGrad< CoordsType::POS_SPIN > (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, TWFGrads< CoordsType::POS_SPIN > &grad_now) const
template void	WaveFunctionComponent::mw_ratioGrad< CoordsType::POS > (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CoordsType::POS > &grad_new) const
template void	WaveFunctionComponent::mw_ratioGrad< CoordsType::POS_SPIN > (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CoordsType::POS_SPIN > &grad_new) const
template<typename T , unsigned D>
T	laplacian (const TinyVector< T, D > &g, T l)
	compute real(laplacian) More...
template<typename T , unsigned D>
T	laplacian (const TinyVector< std::complex< T >, D > &g, const std::complex< T > &l)
	specialization of laplacian with complex g & l More...
template<typename T , unsigned D>
T	dlaplacian (const TinyVector< T, D > &g, const T l, const TinyVector< T, D > &gg, const T gl, const T ideriv)
	Convenience function to compute . More...
template<typename T , unsigned D>
T	dlaplacian (const TinyVector< std::complex< T >, D > &g, const std::complex< T > l, const TinyVector< std::complex< T >, D > &gg, const std::complex< T > gl, const std::complex< T > ideriv)
RealType	accum_constant (CombinedTraceSample< TraceReal > *etrace, RealType weight=1.0)
template<typename T >
void	accum_sample (std::vector< Value_t > &E_samp, CombinedTraceSample< T > *etrace, RealType weight=1.0)
template<typename T >
void	accum_sample (std::vector< Value_t > &E_samp, TraceSample< T > *etrace, RealType weight=1.0)
double	extrap (int N, TinyVector< double, 3 > g_124)
double	extrap (int N, TinyVector< double, 2 > g_12)
QMCTraits::TensorType	generateRandomRotationMatrix (RandomBase< QMCTraits::FullPrecRealType > &rng)
	Create a random 3D rotation matrix using a random generator. More...
	TEST_CASE ("Bare Kinetic Energy", "[hamiltonian]")
	TEST_CASE ("Bare KE Pulay PBC", "[hamiltonian]")
void	testElecCase (double mass_up, double mass_dn, std::function< void(RefVectorWithLeader< OperatorBase > &o_list, RefVectorWithLeader< TrialWaveFunction > &twf_list, RefVectorWithLeader< ParticleSet > &p_list, Matrix< Real > &kinetic_energies, std::vector< ListenerVector< Real >> &listeners, std::vector< ListenerVector< Real >> &ion_listeners)> tests)
	Provide a test scope parameterized on electron species mass that then can run a set of tests using its objects. More...
auto	getTestCaseForWeights (Real value1, Real value2, Real value3)
	just set the values to test the electron weights More...
	TEST_CASE ("BareKineticEnergyListener", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A BCC H", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A elec", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A BCC", "[hamiltonian]")
void	test_CoulombPBCAA_3p (DynamicCoordinateKind kind)
	TEST_CASE ("Coulomb PBC A-A BCC 3 particles", "[hamiltonian]")
	TEST_CASE ("CoulombAA::mw_evaluatePerParticle", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald3D", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A BCC H Ewald3D", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A elec Ewald3D", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-B", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-B BCC H", "[hamiltonian]")
	TEST_CASE ("CoulombAB::Listener", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-B Ewald3D", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-B BCC H Ewald3D", "[hamiltonian]")
	TEST_CASE ("Density Estimator", "[hamiltonian]")
	TEST_CASE ("Density Estimator evaluate exception", "[hamiltonian]")
QMCTraits::RealType	getSplinedSOPot (SOECPComponent *so_comp, int l, double r)
	TEST_CASE ("ReadFileBuffer_no_file", "[hamiltonian]")
	TEST_CASE ("ReadFileBuffer_simple_serial", "[hamiltonian]")
	TEST_CASE ("ReadFileBuffer_simple_mpi", "[hamiltonian]")
	TEST_CASE ("ReadFileBuffer_ecp", "[hamiltonian]")
	TEST_CASE ("ReadFileBuffer_sorep", "[hamiltonian]")
	TEST_CASE ("ReadFileBuffer_reopen", "[hamiltonian]")
void	copyGridUnrotatedForTest (NonLocalECPComponent &nlpp)
void	copyGridUnrotatedForTest (SOECPComponent &sopp)
	TEST_CASE ("Evaluate_ecp", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald2D square", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald2D body center", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald2D triangular", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald2D honeycomb", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald2D tri. in rect.", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald Quasi2D exception", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald Quasi2D square", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald Quasi2D triangular", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald Quasi2D staggered square", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald Quasi2D staggered square 2x2", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald Quasi2D staggered triangle", "[hamiltonian]")
	TEST_CASE ("Coulomb PBC A-A Ewald Quasi2D staggered triangle 2x2", "[hamiltonian]")
	TEST_CASE ("EwaldRef", "[hamiltonian]")
	TEST_CASE ("Bare Force", "[hamiltonian]")
void	check_force_copy (ForceChiesaPBCAA &force, ForceChiesaPBCAA &force2)
	TEST_CASE ("Chiesa Force", "[hamiltonian]")
	TEST_CASE ("Ceperley Force", "[hamiltonian]")
	TEST_CASE ("Ion-ion Force", "[hamiltonian]")
	TEST_CASE ("AC Force", "[hamiltonian]")
	TEST_CASE ("Chiesa Force BCC H Ewald3D", "[hamiltonian]")
	TEST_CASE ("fccz sr lr clone", "[hamiltonian]")
	TEST_CASE ("fccz h3", "[hamiltonian]")
std::unique_ptr< ParticleSet >	createElectronParticleSet (const SimulationCell &simulation_cell)
	TEST_CASE ("HamiltonianFactory", "[hamiltonian]")
	TEST_CASE ("HamiltonianFactory pseudopotential", "[hamiltonian]")
	TEST_CASE ("HamiltonianPool", "[qmcapp]")
void	create_CN_particlesets (ParticleSet &elec, ParticleSet &ions)
void	create_C_pbc_particlesets (ParticleSet &elec, ParticleSet &ions)
QMCHamiltonian &	create_CN_Hamiltonian (HamiltonianFactory &hf)
	TEST_CASE ("Eloc_Derivatives:slater_noj", "[hamiltonian]")
	TEST_CASE ("Eloc_Derivatives:slater_wj", "[hamiltonian]")
	TEST_CASE ("Eloc_Derivatives:multislater_noj", "[hamiltonian]")
	TEST_CASE ("Eloc_Derivatives:multislater_wj", "[hamiltonian]")
	TEST_CASE ("Eloc_Derivatives:proto_sd_noj", "[hamiltonian]")
	TEST_CASE ("Eloc_Derivatives:proto_sd_wj", "[hamiltonian]")
	TEST_CASE ("NonLocalECPotential", "[hamiltonian]")
	TEST_CASE ("NonLocalTOperator", "[hamiltonian]")
	CHECK (oh.lower_bound==0)
	TEST_CASE ("ObservableHelper::set_dimensions", "[hamiltonian]")
hFile	create (filename)
oh	addProperty (propertyFloat, "propertyFloat", hFile)
oh	addProperty (propertyTensor, "propertyTensor", hFile)
oh	addProperty (propertyMatrix, "propertyMatrix", hFile)
oh	addProperty (propertyTensor, "propertyTinyVector", hFile)
oh	addProperty (propertyVector, "propertyVector", hFile)
oh	addProperty (propertyVectorTinyVector, "propertyVectorTinyVector", hFile)
hFile	close ()
	REQUIRE (std::filesystem::exists(filename))
	REQUIRE (std::filesystem::remove(filename))
	TEST_CASE ("Pair Correlation", "[hamiltonian]")
	TEST_CASE ("Pair Correlation Pair Index", "[hamiltonian]")
	TEST_CASE ("QMCHamiltonian::flex_evaluate", "[hamiltonian]")
	TEST_CASE ("integrateListeners", "[hamiltonian]")
	QMCHamiltonian + Hamiltonians with listeners integration test. More...
void	test_hcpBe_rotation (bool use_single_det, bool use_nlpp_batched)
	TEST_CASE ("RotatedSPOs SplineR2R hcpBe values", "[wavefunction]")
	TEST_CASE ("SkAll", "[hamiltonian]")
void	doSOECPotentialTest (bool use_VPs)
	TEST_CASE ("SOECPotential", "[hamiltonian]")
	TEST_CASE ("SpaceWarp", "[hamiltonian]")
	TEST_CASE ("Stress BCC H Ewald3D", "[hamiltonian]")
template bool	InputSection::setIfInInput< qmcplusplus::MagnetizationDensityInput::Integrator > (qmcplusplus::MagnetizationDensityInput::Integrator &var, const std::string &tag)
std::ostream &	operator<< (std::ostream &out, const NEReferencePoints &rhs)
template bool	InputSection::setIfInInput< qmcplusplus::OneBodyDensityMatricesInput::Integrator > (qmcplusplus::OneBodyDensityMatricesInput::Integrator &var, const std::string &tag)
template<typename REAL >
AxisGrid< REAL >	parseGridInput (std::istringstream &grid_input_stream)
	Parses the one dimensional grid specification format originated for EnergyDensity This has be refactored from QMCHamiltonian/SpaceGrid.cpp. More...
template AxisGrid< double >	parseGridInput< double > (std::istringstream &grid_input_stream)
template AxisGrid< float >	parseGridInput< float > (std::istringstream &grid_input_stream)
template bool	InputSection::setIfInInput< ReferencePointsInput::Coord > (ReferencePointsInput::Coord &var, const std::string &tag)
std::any	makeReferencePointsInput (xmlNodePtr, std::string &value_label)
	factory function used by InputSection to make reference points Input More...
void	readNameTypeLikeLegacy (InputSection &input_section_, std::string &name, std::string &type)
	make input class state consistent with legacy ignoring the distinction between the name and type of estimator for scalar estimators. More...
std::any	makeSpaceGridInput (xmlNodePtr, std::string &value_label)
	factory function for a SpaceGridInput More...
template<typename T >
void	test_real_accumulator_basic ()
	TEST_CASE ("accumulator basic float", "[estimators]")
	TEST_CASE ("accumulator basic double", "[estimators]")
template<typename T >
void	test_real_accumulator ()
	TEST_CASE ("accumulator some values float", "[estimators]")
	TEST_CASE ("accumulator some values double", "[estimators]")
template<typename T >
void	test_real_accumulator_weights ()
	TEST_CASE ("accumulator with weights float", "[estimators]")
	TEST_CASE ("accumulator with weights double", "[estimators]")
	TEST_CASE ("EstimatorManagerCrowd::EstimatorManagerCrowd", "[estimators]")
	TEST_CASE ("EstimatorManagerCrowd PerParticleHamiltonianLogger integration", "[estimators]")
	TEST_CASE ("EstimatorManagerInput::testInserts", "[estimators]")
	TEST_CASE ("EstimatorManagerInput::readXML", "[estimators]")
	TEST_CASE ("EstimatorManagerInput::moveFromEstimatorInputs", "[estimators]")
	TEST_CASE ("EstimatorManagerInput::moveConstructor", "[estimators]")
	TEST_CASE ("EstimatorManagerInput::MergeConstructor", "[estimators]")
	CHECK (embt.em.getNumEstimators()==0)
EstimatorManagerInput	emi (estimators_doc.getRoot())
	CHECK (emi.get_estimator_inputs().size()==2)
	CHECK (emn.getNumEstimators()==2)
	CHECK (emnta.getMainEstimator().getName()=="LocalEnergyEstimator")
EstimatorManagerInput	emi2 (estimators_doc2.getRoot())
	CHECK (emi2.get_estimator_inputs().size()==2)
	CHECK (emn2.getNumEstimators()==2)
	CHECK (emnta2.getMainEstimator().getName()=="RMCLocalEnergyEstimator")
	TEST_CASE ("EstimatorManagerNew::collectMainEstimators", "[estimators]")
	TEST_CASE ("EstimatorManagerNew::collectScalarEstimators", "[estimators]")
	TEST_CASE ("EstimatorManagerNew adhoc addVector operator", "[estimators]")
	TEST_CASE ("InputSection::InputSection", "[estimators]")
	TEST_CASE ("InputSection::assignAnyEnum", "[estimators]")
	TEST_CASE ("InputSection::readXML", "[estimators]")
	TEST_CASE ("InputSection::InvalidElement", "[estimators]")
	TEST_CASE ("InputSection::init", "[estimators]")
	TEST_CASE ("InputSection::get", "[estimators]")
	TEST_CASE ("InputSection::custom", "[estimators]")
std::any	makeAnotherInput (xmlNodePtr cur, std::string &value_label)
	TEST_CASE ("InputSection::Delegate", "[estimators]")
	TEST_CASE ("LocalEnergyOnly", "[estimators]")
	TEST_CASE ("LocalEnergy", "[estimators]")
	TEST_CASE ("LocalEnergy with hdf5", "[estimators]")
	TEST_CASE ("MagnetizationDensityInput::from_xml", "[estimators]")
	TEST_CASE ("EstimatorManagerBase", "[estimators]")
	TEST_CASE ("Estimator adhoc addVector operator", "[estimators]")
testing::EstimatorManagerNewTest	embt (ham, c, num_ranks)
embt	fakeMainScalarSamples ()
embt	testMakeBlockAverages ()
	if (c->rank()==0)
embt	fakeSomeOperatorEstimatorSamples (c->rank())
embt	testReduceOperatorEstimators ()
	TEST_CASE ("MomentumDistribution::MomentumDistribution", "[estimators]")
	TEST_CASE ("MomentumDistribution::accumulate", "[estimators]")
	TEST_CASE ("MomentumDistribution::spawnCrowdClone", "[estimators]")
	TEST_CASE ("SpaceGrid::Construction", "[estimators]")
	TEST_CASE ("SpaceGrid::CYLINDRICAL", "[estimators]")
	TEST_CASE ("SpaceGrid::SPHERICAL", "[estimators]")
	TEST_CASE ("SpaceGrid::Basic", "[estimators]")
	TEST_CASE ("SpaceGrid::Accumulate::outside", "[estimators]")
	TEST_CASE ("SpaceGrid::BadPeriodic", "[estimators]")
	TEST_CASE ("SpaceGrid::hdf5", "[estimators]")
	TEST_CASE ("OneBodyDensityMatrices::OneBodyDensityMatrices", "[estimators]")
	TEST_CASE ("OneBodyDensityMatrices::generateSamples", "[estimators]")
OneBodyDensityMatrices	original (std::move(obdmi), pset_target.getLattice(), species_set, spomap, pset_target)
	REQUIRE (clone !=nullptr)
	REQUIRE (clone.get() !=&original)
	REQUIRE (dynamic_cast< decltype(&original)>(clone.get()) !=nullptr)
	TEST_CASE ("OneBodyDensityMatrices::accumulate", "[estimators]")
	TEST_CASE ("OneBodyDensityMatrices::evaluateMatrix", "[estimators]")
	TEST_CASE ("OneBodyDensityMatrices::registerAndWrite", "[estimators]")
	TEST_CASE ("OneBodyDensityMatricesInput::from_xml", "[estimators]")
	TEST_CASE ("OneBodyDensityMatricesInput::copy_construction", "[estimators]")
template<typename T >
std::ostream &	operator<< (std::ostream &out, const AxisGrid< T > &rhs)
	TEMPLATE_TEST_CASE ("ParseGridInput::Good", "[estimators]", float, double)
	TEMPLATE_TEST_CASE ("ParseGridInput::Bad", "[estimators]", float, double)
	TEMPLATE_TEST_CASE ("ParseGridInput_constructors", "[estimators]", float, double)
	TEST_CASE ("PerParticleHamiltonianLogger_sum", "[estimators]")
std::ostream &	operator<< (std::ostream &out, const testing::TestableNEReferencePoints &rhs)
template<typename T1 , typename T2 , unsigned D>
bool	approxEquality (const TinyVector< T1, D > &val_a, const TinyVector< T2, D > &val_b)
ReferencePointsInput	makeTestRPI ()
PSetsAndRefList	makePsets ()
auto	expectedReferencePoints ()
	TEST_CASE ("ReferencePoints::DefaultConstruction", "[estimators]")
	TEST_CASE ("ReferencePoints::Construction", "[estimators]")
	TEST_CASE ("ReferencePoints::Description", "[estimators]")
	TEST_CASE ("ReferencePoints::HDF5", "[estimators]")
	TEST_CASE ("ReferencePointsInput::parseXML::valid", "[estimators]")
	TEST_CASE ("ReferencePointsInput::parseXML::invalid", "[estimators]")
	TEST_CASE ("ReferencePointsInput::makeReferencePointsInput", "[estimators]")
	TEST_CASE ("Scalar Estimator Input", "[estimators]")
	TEST_CASE ("SizeLimitedDataQueue", "[estimators]")
	TEST_CASE ("SpaceGridInputs::parseXML::valid", "[estimators]")
	TEST_CASE ("SpaceGridInputs::parseXML::invalid", "[estimators]")
template<typename T >
bool	checkVec (T &vec, T expected_vec)
	TEST_CASE ("SpaceGridInputs::parseXML::axes", "[estimators]")
	TEST_CASE ("SpinDensityInput::readXML", "[estimators]")
void	accumulateFromPsets (int ncrowds, SpinDensityNew &sdn, UPtrVector< OperatorEstBase > &crowd_sdns)
void	randomUpdateAccumulate (testing::RandomForTest< QMCT::RealType > &rft, UPtrVector< OperatorEstBase > &crowd_sdns)
	REQUIRE (okay)
	species_set (iattribute, ispecies)
	SpinDensityNew (std::move(sdi), species_set)
SpinDensityInput	sdi (node)
sdnt	testCopyConstructor (sdn)
	TEST_CASE ("SpinDensityNew::accumulate", "[estimators]")
	TEST_CASE ("TraceManager", "[estimators]")
	TEST_CASE ("TraceManager check_trace_build", "[estimators]")
template<typename T >
bool	TraceSample_comp (TraceSample< T > *left, TraceSample< T > *right)
template void	DMCBatched::advanceWalkers< CoordsType::POS > (const StateForThread &sft, Crowd &crowd, DriverTimers &timers, DMCTimers &dmc_timers, ContextForSteps &step_context, bool recompute, bool accumulate_this_step)
template void	DMCBatched::advanceWalkers< CoordsType::POS_SPIN > (const StateForThread &sft, Crowd &crowd, DriverTimers &timers, DMCTimers &dmc_timers, ContextForSteps &step_context, bool recompute, bool accumulate_this_step)
std::ostream &	operator<< (std::ostream &o_stream, const DMCDriverInput &dmci)
WalkerControlBase *	createWalkerController (int nwtot, Communicate *comm, xmlNodePtr cur, bool reconfig=false)
	function to create WalkerControlBase or its derived class More...
template<class T , class TG , unsigned D>
T	getDriftScale (T tau, const ParticleAttrib< TinyVector< TG, D >> &ga)
template<class Tt , class TG , class T , unsigned D>
void	getScaledDrift (Tt tau, const TinyVector< TG, D > &qf, TinyVector< T, D > &drift)
	evaluate a drift with a real force More...
template<class Tt , class TG , class T , unsigned D>
void	getScaledDriftL2 (Tt tau, const TinyVector< TG, D > &qf, const Tensor< T, D > &Dmat, TinyVector< T, D > &Kvec, TinyVector< T, D > &drift)
	evaluate a drift with a real force with rescaling for an L2 potential More...
template<class Tt , class TG , class T , unsigned D>
void	getUnscaledDrift (Tt tau, const TinyVector< TG, D > &qf, TinyVector< T, D > &drift)
	evaluate a drift with a real force and no rescaling More...
template<class T , class T1 , unsigned D>
T	setScaledDriftPbyPandNodeCorr (T tau, const ParticleAttrib< TinyVector< T1, D >> &qf, ParticleAttrib< TinyVector< T, D >> &drift)
	scale drift More...
template<class T , class T1 , unsigned D>
T	setScaledDriftPbyPandNodeCorr (T tau_au, const std::vector< T > &massinv, const ParticleAttrib< TinyVector< T1, D >> &qf, ParticleAttrib< TinyVector< T, D >> &drift)
	scale drift More...
template<class T , class TG , unsigned D>
void	setScaledDrift (T tau, const ParticleAttrib< TinyVector< TG, D >> &qf, ParticleAttrib< TinyVector< T, D >> &drift)
	da = scaled(tau)*ga More...
template<class T , unsigned D>
void	setScaledDrift (T tau, ParticleAttrib< TinyVector< T, D >> &drift)
	da = scaled(tau)*ga More...
template<class T , class TG , unsigned D>
void	setScaledDrift (T tau, const ParticleAttrib< TinyVector< std::complex< TG >, D >> &qf, ParticleAttrib< TinyVector< T, D >> &drift)
	da = scaled(tau)*ga More...
template<class T , class TG , unsigned D>
void	assignDrift (T s, const ParticleAttrib< TinyVector< TG, D >> &ga, ParticleAttrib< TinyVector< T, D >> &da)
template<class T , class TG , unsigned D>
void	assignDrift (T s, const ParticleAttrib< TinyVector< std::complex< TG >, D >> &ga, ParticleAttrib< TinyVector< T, D >> &da)
template<class T , class T1 , unsigned D>
void	assignDrift (T tau_au, const std::vector< T > &massinv, const ParticleAttrib< TinyVector< T1, D >> &qf, ParticleAttrib< TinyVector< T, D >> &drift)
constexpr bool	operator & (DriverDebugChecks x, DriverDebugChecks y)
constexpr DriverDebugChecks	operator| (DriverDebugChecks x, DriverDebugChecks y)
constexpr DriverDebugChecks	operator~ (DriverDebugChecks x)
DriverDebugChecks &	operator|= (DriverDebugChecks &x, DriverDebugChecks y)
DriftModifierBase *	createDriftModifier (xmlNodePtr cur, const Communicate *myComm)
	create DriftModifier More...
DriftModifierBase *	createDriftModifier (const std::string &drift_modifier_str, QMCTraits::RealType unr_a)
std::ostream &	operator<< (std::ostream &o_stream, const QMCDriverNew &qmcd)
std::ostream &	operator<< (std::ostream &os, SFNBranch::VParamType &rhs)
std::ostream &	operator<< (std::ostream &os, SimpleFixedNodeBranch::VParamType &rhs)
	TEST_CASE ("QMCUpdate", "[drivers]")
	TEST_CASE ("CloneManager", "[drivers]")
	TEST_CASE ("Crowd integration", "[drivers]")
	TEST_CASE ("Crowd redistribute walkers")
	TEST_CASE ("DescentEngine RMSprop update", "[drivers][descent]")
	This provides a basic test of the descent engine's parameter update algorithm. More...
	TEST_CASE ("DMC Particle-by-Particle advanceWalkers ConstantOrbital", "[drivers][dmc]")
	TEST_CASE ("DMC Particle-by-Particle advanceWalkers LinearOrbital", "[drivers][dmc]")
	TEST_CASE ("DMC", "[drivers][dmc]")
	TEST_CASE ("SODMC", "[drivers][dmc]")
	TEST_CASE ("drift pbyp and node correction real", "[drivers][drift]")
	TEST_CASE ("get scaled drift real", "[drivers][drift]")
	TEST_CASE ("solveGeneralizedEigenvalues", "[drivers]")
	TEST_CASE ("solveGeneralizedEigenvaluesInv", "[drivers]")
	TEST_CASE ("solveGeneralizedEigenvaluesCompare", "[drivers]")
	TEST_CASE ("EngineHandle construction", "[drivers]")
	This provides a basic test of constructing an EngineHandle object and checking information in it. More...
	TEST_CASE ("Fixed node branch", "[drivers][walker_control]")
	TEST_CASE ("Hybrid Engine query store","[drivers][hybrid]")
	This provides a basic test of the hybrid engine's check on whether vectors need to be stored. More...
	TEST_CASE ("selectEigenvalues", "[drivers]")
	TEST_CASE ("MCPopulation::createWalkers", "[particle][population]")
	TEST_CASE ("MCPopulation::createWalkers_walker_ids", "[particle][population]")
	TEST_CASE ("MCPopulation::redistributeWalkers", "[particle][population]")
	TEST_CASE ("updateXmlNodes", "[drivers]")
	TEST_CASE ("updateXmlNodes with existing element", "[drivers]")
void	compute_batch_parameters (int sample_size, int batch_size, int &num_batches, int &final_batch_size)
	Compute number of batches and final batch size given the number of samples and a batch size. More...
	TEST_CASE ("compute_batch_parameters", "[drivers]")
	TEST_CASE ("fillOverlapAndHamiltonianMatrices", "[drivers]")
void	fill_from_text (int num_opt_crowds, FillData &fd)
	TEST_CASE ("fillfromText", "[drivers]")
	TEST_CASE ("QMCDriverFactory create VMC Driver", "[qmcapp]")
	TEST_CASE ("QMCDriverFactory create VMCBatched driver", "[qmcapp]")
	TEST_CASE ("QMCDriverFactory create DMC driver", "[qmcapp]")
	TEST_CASE ("QMCDriverFactory create DMCBatched driver", "[qmcapp]")
	TEST_CASE ("QMCDriverInput Instantiation", "[drivers]")
	TEST_CASE ("QMCDriverInput readXML", "[drivers]")
	TEST_CASE ("QMCDriverNew tiny case", "[drivers]")
	TEST_CASE ("QMCDriverNew test driver operations", "[drivers]")
SetupSFNBranch	setup_sfnb (pools.comm)
	TEST_CASE ("Taus", "[Particle]")
	TEST_CASE ("VMC Particle-by-Particle advanceWalkers", "[drivers][vmc]")
	TEST_CASE ("VMC", "[drivers][vmc]")
	TEST_CASE ("SOVMC", "[drivers][vmc]")
	TEST_CASE ("SOVMC-alle", "[drivers][vmc]")
	TEST_CASE ("VMCBatched::calc_default_local_walkers", "[drivers]")
	TEST_CASE ("VMCDriverInput readXML", "[drivers]")
	TEST_CASE ("VMCFactory Instantiation", "[drivers]")
void	output_vector (const std::string &name, std::vector< int > &vec)
	TEST_CASE ("Walker control assign walkers", "[drivers][walker_control]")
	TEST_CASE ("WalkerControl round trip index conversions", "[drivers][walker_control]")
	TEST_CASE ("Walker control assign walkers odd ranks", "[drivers][walker_control]")
	TEST_CASE ("WalkerControl::determineNewWalkerPopulation", "[drivers][walker_control]")
	TEST_CASE ("WalkerLogCollector::collect", "[estimators]")
	TEST_CASE ("WFOptDriverInput Instantiation", "[drivers]")
	TEST_CASE ("WFOptDriverInput readXML", "[drivers]")
template void	VMCBatched::advanceWalkers< CoordsType::POS > (const StateForThread &sft, Crowd &crowd, QMCDriverNew::DriverTimers &timers, ContextForSteps &step_context, bool recompute, bool accumulate_this_step)
template void	VMCBatched::advanceWalkers< CoordsType::POS_SPIN > (const StateForThread &sft, Crowd &crowd, QMCDriverNew::DriverTimers &timers, ContextForSteps &step_context, bool recompute, bool accumulate_this_step)
std::ostream &	operator<< (std::ostream &o_stream, const VMCBatched &vmc_batched)
std::ostream &	operator<< (std::ostream &o_stream, const VMCDriverInput &vmci)
template<typename T , unsigned D>
void	randomize (ParticleAttrib< TinyVector< T, D >> &displ, T fac)
std::unique_ptr< QMCFixedSampleLinearOptimizeBatched >	QMCWFOptLinearFactoryNew (xmlNodePtr cur, const ProjectData &project_data, const std::optional< EstimatorManagerInput > &global_emi, WalkerConfigurations &wc, MCPopulation &&pop, SampleStack &samples, Communicate *comm)
void	get_gridinfo_from_posgrid (const std::vector< PosType > &posgridlist, const IndexType &axis, RealType &lx, RealType &rx, RealType &dx, IndexType &Nx)
void	getStats (const std::vector< RealType > &vals, RealType &avg, RealType &err, int start=0)
	Simpleaverage and error estimate. More...
int	estimateEquilibration (const std::vector< RealType > &vals, RealType frac=0.75)
	estimate equilibration of block data More...
	TEST_CASE ("FS parse Sk file", "[tools]")
	TEST_CASE ("FS evaluate", "[tools]")
std::string	lowerCase (const std::string_view s)
	++17 More...
template<typename T >
T	string2Real (const std::string_view svalue)
	alternate to string2real calls c++ string to real conversion based on T's precision template<typename T> More...
template<typename T >
T	string2Int (const std::string_view svalue)
	alternate to string2real calls c++ string to real conversion based on T's precision template<typename T> More...

Variables
hdf_error_suppression	hide_hdf_errors
	Suppress HDF5 warning and error messages. More...
bool	timer_max_level_exceeded = false
QMCState	qmc_common
	a unique QMCState during a run More...
RNGThreadSafe< FakeRandom< OHMMS_PRECISION_FULL > >	fake_random_global
RNGThreadSafe< RandomGenerator >	random_global
RunTimeManager< ChronoClock >	run_time_manager
static std::ostringstream	summary_out
static std::ostringstream	app_out
static std::ostringstream	err_out
static std::ostringstream	debug_out
TimerNameList_t< TestTimer >	TestTimerNames = {{MyTimer1, "Timer name 1"}, {MyTimer2, "Timer name 2"}}
std::atomic< size_t >	CUDAallocator_device_mem_allocated
std::atomic< size_t >	dual_device_mem_allocated
std::atomic< size_t >	OMPallocator_device_mem_allocated
std::atomic< size_t >	SYCLallocator_device_mem_allocated
auto	checkRs
MCCoords< CoordsType::POS >	mc_coords_rs (size_test)
MCCoords< CoordsType::POS_SPIN >	mc_coords_rsspins (size_test)
int	offset_for_rs = (3 * size_test) + (3 * size_test) % 2
constexpr RealType	no_energy_tol = std::numeric_limits<RealType>::max()
constexpr int	no_index = -1
const int	inone = std::numeric_limits<int>::min()
const RealType	rnone = std::numeric_limits<RealType>::max()
const std::string &	snone = "none"
int	n = 4
int	lda = 4
auto &	hstream = cuda_handles->hstream
int	batch_size = 2
std::vector< StdComp, CUDAHostAllocator< StdComp > >	lu
std::vector< StdComp, CUDAHostAllocator< StdComp > >	lu2
	lus [0] = dev_lu.data()
std::vector< int, CUDAHostAllocator< int > >	pivots = {3, 4, 3, 4, 3, 4, 4, 4}
std::vector< double, CUDAHostAllocator< double > >	M_vec {2, 5, 7, 5, 5, 2, 5, 4, 8, 2, 6, 4, 7, 8, 6, 8}
std::vector< double, CUDAHostAllocator< double > >	M2_vec {6, 5, 7, 5, 2, 2, 5, 4, 8, 2, 6, 4, 3, 8, 6, 8}
std::vector< double *, CUDAHostAllocator< double * > >	Ms {devM_vec.data(), devM2_vec.data()}
std::vector< int >	real_pivot {3, 3, 4, 4, 3, 3, 3, 4}
auto	checkArray
auto	check_matrix_result = checkMatrix(lu_mat, M_mat)
const std::string	identity_coeff
const std::string	coeff_rot_by_point1
const std::string	coeff_rot_by_point2
const std::string	coeff_rot_by_point05
static const std::vector< std::string >	suffixes
static const TimerNameList_t< DMTimers >	DMTimerNames
hdf_archive	hFile
ObservableHelper	oh {hdf_path{"u"}}
std::vector< int >	dims = {10, 10}
float	propertyFloat = 10.f
Tensor< float, OHMMS_DIM >	propertyTensor
Matrix< float >	propertyMatrix
TinyVector< float, OHMMS_DIM >	propertyTinyVector
std::vector< float >	propertyVector
std::vector< TinyVector< float, OHMMS_DIM > >	propertyVectorTinyVector
constexpr bool	generate_test_data = false
	set to true to generate new random R for particles. More...
QMCHamiltonian	ham = *(hamiltonian_pool.getPrimary())
testing::EstimatorManagerNewTest	embt (ham, c, 1)
Communicate *	comm = OHMMS::Controller
Libxml2Document	estimators_doc = createEstimatorManagerNewVMCInputXML()
auto	particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm)
auto	wavefunction_pool
auto &	pset = *(particle_pool.getParticleSet("e"))
auto	hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool)
auto &	twf = *(wavefunction_pool.getWaveFunction("wavefunction"))
EstimatorManagerNew	emn (comm, std::move(emi), ham, pset, twf)
EstimatorManagerNewTestAccess	emnta (emn)
Libxml2Document	estimators_doc2 = createEstimatorManagerNewInputXML()
EstimatorManagerNew	emn2 (comm, std::move(emi2), ham, pset, twf)
EstimatorManagerNewTestAccess	emnta2 (emn2)
std::unordered_map< std::string, std::any >	lookup_input_enum_value
int	num_ranks = c->size()
std::vector< QMCTraits::RealType >	good_data = embt.generateGoodOperatorData(num_ranks)
constexpr bool	dump_obdm = false
ProjectData	test_project ("test", ProjectData::DriverVersion::BATCH)
auto &	pset_target = *(particle_pool.getParticleSet("e"))
auto &	species_set = pset_target.getSpeciesSet()
auto &	spomap = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap()
Libxml2Document	doc
bool	okay = doc.parseFromString(Input::xml[Input::valid::VANILLA])
if(!okay) throw std xmlNodePtr	node = doc.getRoot()
OneBodyDensityMatricesInput	obdmi (node)
auto	clone = original.spawnCrowdClone()
SpinDensityInput	sdi (node)
int	ispecies = species_set.addSpecies("C")
int	iattribute = species_set.addAttribute("membersize")
SpinDensityInput	sdi_copy = sdi
CrystalLattice< OHMMS_PRECISION, OHMMS_DIM >	lattice = testing::makeTestLattice()
SpinDensityNew	sdn (std::move(sdi), lattice, species_set)
OEBAccessor	oeba (sdn) = 1.0
SpinDensityNewTests	sdnt
SpinDensityNew	original (std::move(sdi), lattice, species_set)
const unsigned int	DMAX = 4
TimerNameList_t< DMCTimers >	DMCTimerNames
const TimerNameList_t< SODMCTimers >	SODMCTimerNames
TimerNameList_t< WC_Timers >	WalkerControlTimerNames
TimerNameList_t< DMC_MPI_Timers >	DMCMPITimerNames
const std::map< std::string, OptimizerType >	OptimizerNames
SetupPools	pools
std::unique_ptr< SFNBranch >	sfnb
SetupSimpleFixedNodeBranch	setup_sfnb

Convenience templated type aliases
when feasible do not use previous aliases in following that way one line can be scanned to understand a single alias see: UPtrVector
template<typename T >
using	RefVector = std::vector< std::reference_wrapper< T > >
template<typename T >
using	UPtr = std::unique_ptr< T >
template<typename T >
using	UPtrVector = std::vector< std::unique_ptr< T > >
template<class TR , class T >
static RefVector< TR >	makeRefVector (std::vector< T > &vec_list)
	}@ More...
template<class T >
static RefVector< T >	convertUPtrToRefVector (const UPtrVector< T > &ptr_list)
	convert a vector of std::unique_ptrs<T> to a refvector<T> More...
template<class T2 , class T >
static RefVector< T2 >	convertUPtrToRefVector (const UPtrVector< T > &ptr_list)
	convert a vector of std::unique_ptrs<T> to a refvector<T2> the static assert prevents ambiguity between this function and the above when T is a derived type of T2. More...
template<class T >
static RefVector< T >	convertPtrToRefVector (const std::vector< T *> &ptr_list)
template<class T >
static std::vector< T * >	convert_ref_to_ptr_list (const std::vector< std::reference_wrapper< T >> &ref_list)
template<class T >
static std::vector< T * >	convertUPtrToPtrVector (const UPtrVector< T > &uptr_list)
template<class T >
static RefVector< T >	convertUPtrToRefVectorSubset (const UPtrVector< T > &ptr_list, int offset, int len)
template<class T >
static RefVector< T >	convertPtrToRefVectorSubset (const std::vector< T *> &ptr_list, int offset, int len)
template<class T >
static RefVector< T >	convertRefVectorToRefVectorSubset (const RefVector< T > &ref_list, int offset, int len)

Detailed Description

helper functions for EinsplineSetBuilder

If defined, use recursive method to build the basis set for each position.

performance improvement is questionable: load vs sin/cos

---

Class Documentation

qmcplusplus::AndCombine

struct qmcplusplus::AndCombine

Definition at line 244 of file Combiners.h.

Collaboration diagram for AndCombine:

qmcplusplus::ao_traits

struct qmcplusplus::ao_traits

template<typename T, typename ORBT, int ROT, int SH>
struct qmcplusplus::ao_traits< T, ORBT, ROT, SH >

traits for a localized basis set; used by createBasisSet

T radial function value type ORBT orbital value type, can be complex ROT {0=numuerica;, 1=gto; 2=sto} SH {0=cartesian, 1=spherical} If too confusing, inroduce enumeration.

Definition at line 52 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, ROT, SH >:

qmcplusplus::ao_traits< T, ORBT, 0, 0 >

struct qmcplusplus::ao_traits< T, ORBT, 0, 0 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 0, 0 >

specialization for numerical-cartesian AO

Definition at line 57 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 0, 0 >:

Class Members
typedef SoaCartesianTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiQuinticSpline1D< T >	radial_type

qmcplusplus::ao_traits< T, ORBT, 0, 1 >

struct qmcplusplus::ao_traits< T, ORBT, 0, 1 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 0, 1 >

specialization for numerical-spherical AO

Definition at line 67 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 0, 1 >:

Class Members
typedef SoaSphericalTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiQuinticSpline1D< T >	radial_type

qmcplusplus::ao_traits< T, ORBT, 1, 0 >

struct qmcplusplus::ao_traits< T, ORBT, 1, 0 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 1, 0 >

specialization for GTO-cartesian AO

Definition at line 77 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 1, 0 >:

Class Members
typedef SoaCartesianTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< GaussianCombo< T > >	radial_type

qmcplusplus::ao_traits< T, ORBT, 1, 1 >

struct qmcplusplus::ao_traits< T, ORBT, 1, 1 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 1, 1 >

specialization for GTO-cartesian AO

Definition at line 87 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 1, 1 >:

Class Members
typedef SoaSphericalTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< GaussianCombo< T > >	radial_type

qmcplusplus::ao_traits< T, ORBT, 2, 0 >

struct qmcplusplus::ao_traits< T, ORBT, 2, 0 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 2, 0 >

specialization for STO-cartesian AO

Definition at line 107 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 2, 0 >:

Class Members
typedef SoaCartesianTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< SlaterCombo< T > >	radial_type

qmcplusplus::ao_traits< T, ORBT, 2, 1 >

struct qmcplusplus::ao_traits< T, ORBT, 2, 1 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 2, 1 >

specialization for STO-spherical AO

Definition at line 97 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 2, 1 >:

Class Members
typedef SoaSphericalTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< SlaterCombo< T > >	radial_type

qmcplusplus::ApplyBConds

struct qmcplusplus::ApplyBConds

template<class T1, class T2, unsigned D>
struct qmcplusplus::ApplyBConds< T1, T2, D >

Dummy template class to apply boundary conditions.

Definition at line 181 of file FastParticleOperators.h.

Collaboration diagram for ApplyBConds< T1, T2, D >:

qmcplusplus::astring

struct qmcplusplus::astring

Definition at line 172 of file string_utils.h.

Collaboration diagram for astring:

Class Members
string	s

qmcplusplus::BinaryReturn

struct qmcplusplus::BinaryReturn

template<class T1, class T2, class Op>
struct qmcplusplus::BinaryReturn< T1, T2, Op >

Definition at line 430 of file TypeComputations.h.

Collaboration diagram for BinaryReturn< T1, T2, Op >:

Class Members
typedef typename Promote< T1, T2 >::Type_t	Type_t

qmcplusplus::BinaryReturn< std::complex< T1 >, T1, OpMultiply >

struct qmcplusplus::BinaryReturn< std::complex< T1 >, T1, OpMultiply >

template<class T1>
struct qmcplusplus::BinaryReturn< std::complex< T1 >, T1, OpMultiply >

Definition at line 26 of file TinyVectorOps.h.

Collaboration diagram for BinaryReturn< std::complex< T1 >, T1, OpMultiply >:

Class Members
typedef complex< T1 >	Type_t

qmcplusplus::BinaryReturn< T1, std::complex< T1 >, OpMultiply >

struct qmcplusplus::BinaryReturn< T1, std::complex< T1 >, OpMultiply >

template<class T1>
struct qmcplusplus::BinaryReturn< T1, std::complex< T1 >, OpMultiply >

Definition at line 20 of file TinyVectorOps.h.

Collaboration diagram for BinaryReturn< T1, std::complex< T1 >, OpMultiply >:

Class Members
typedef complex< T1 >	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpAddAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpAddAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpAddAssign >

Definition at line 575 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpAddAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpAnd >

struct qmcplusplus::BinaryReturn< T1, T2, OpAnd >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpAnd >

Definition at line 510 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpAnd >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpAssign >

Definition at line 744 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpBitwiseAndAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpBitwiseAndAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpBitwiseAndAssign >

Definition at line 677 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpBitwiseAndAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpBitwiseOrAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpBitwiseOrAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpBitwiseOrAssign >

Definition at line 660 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpBitwiseOrAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpBitwiseXorAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpBitwiseXorAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpBitwiseXorAssign >

Definition at line 694 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpBitwiseXorAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpDivideAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpDivideAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpDivideAssign >

Definition at line 626 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpDivideAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpEQ >

struct qmcplusplus::BinaryReturn< T1, T2, OpEQ >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpEQ >

Definition at line 478 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpEQ >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpGE >

struct qmcplusplus::BinaryReturn< T1, T2, OpGE >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpGE >

Definition at line 462 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpGE >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpGT >

struct qmcplusplus::BinaryReturn< T1, T2, OpGT >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpGT >

Definition at line 446 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpGT >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpLE >

struct qmcplusplus::BinaryReturn< T1, T2, OpLE >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpLE >

Definition at line 430 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpLE >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpLeftShift >

struct qmcplusplus::BinaryReturn< T1, T2, OpLeftShift >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpLeftShift >

Definition at line 542 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpLeftShift >:

Class Members
typedef T1	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpLeftShiftAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpLeftShiftAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpLeftShiftAssign >

Definition at line 711 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpLeftShiftAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpLT >

struct qmcplusplus::BinaryReturn< T1, T2, OpLT >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpLT >

Definition at line 414 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpLT >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpModAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpModAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpModAssign >

Definition at line 643 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpModAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpMultiplyAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpMultiplyAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpMultiplyAssign >

Definition at line 609 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpMultiplyAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpNE >

struct qmcplusplus::BinaryReturn< T1, T2, OpNE >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpNE >

Definition at line 494 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpNE >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpOr >

struct qmcplusplus::BinaryReturn< T1, T2, OpOr >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpOr >

Definition at line 526 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpOr >:

Class Members
typedef bool	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpRightShift >

struct qmcplusplus::BinaryReturn< T1, T2, OpRightShift >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpRightShift >

Definition at line 558 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpRightShift >:

Class Members
typedef T1	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpRightShiftAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpRightShiftAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpRightShiftAssign >

Definition at line 728 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpRightShiftAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::BinaryReturn< T1, T2, OpSubtractAssign >

struct qmcplusplus::BinaryReturn< T1, T2, OpSubtractAssign >

template<class T1, class T2>
struct qmcplusplus::BinaryReturn< T1, T2, OpSubtractAssign >

Definition at line 592 of file OperatorTags.h.

Collaboration diagram for BinaryReturn< T1, T2, OpSubtractAssign >:

Class Members
typedef T1 &	Type_t

qmcplusplus::CheckMatrixResult

struct qmcplusplus::CheckMatrixResult

Definition at line 43 of file checkMatrix.hpp.

Collaboration diagram for CheckMatrixResult:

Class Members
bool	result
string	result_message

qmcplusplus::Combine2

struct qmcplusplus::Combine2

template<class A, class B, class Op, class Tag>
struct qmcplusplus::Combine2< A, B, Op, Tag >

Definition at line 93 of file Combiners.h.

Collaboration diagram for Combine2< A, B, Op, Tag >:

qmcplusplus::const_traits

struct qmcplusplus::const_traits

template<typename T>
struct qmcplusplus::const_traits< T >

Definition at line 32 of file determinant_operators.h.

Collaboration diagram for const_traits< T >:

qmcplusplus::container

struct qmcplusplus::container

Definition at line 23 of file test_deep_copy.cpp.

Collaboration diagram for container:

Class Members
double *	data
int	size

qmcplusplus::ConvertPosUnit

struct qmcplusplus::ConvertPosUnit

template<class T1, class T2, unsigned D>
struct qmcplusplus::ConvertPosUnit< T1, T2, D >

Dummy template class to be specialized.

• T1 the datatype to be transformed
• T2 the transformation matrix

Definition at line 31 of file FastParticleOperators.h.

Collaboration diagram for ConvertPosUnit< T1, T2, D >:

qmcplusplus::CSFData

struct qmcplusplus::CSFData

CSF related dataset.

Definition at line 29 of file MultiSlaterDetTableMethod.h.

Collaboration diagram for CSFData:

Class Members
typedef RealType	RealType
typedef ValueType	ValueType

Class Members
vector< ValueType >	coeffs
vector< size_t >	dets_per_csf
vector< RealType >	expansion

qmcplusplus::CustomizedMatrixDet

class qmcplusplus::CustomizedMatrixDet

template<unsigned NEXCITED>
class qmcplusplus::CustomizedMatrixDet< NEXCITED >

Definition at line 151 of file SmallMatrixDetCalculator.h.

Collaboration diagram for CustomizedMatrixDet< NEXCITED >:

qmcplusplus::DecrementLeaf

struct qmcplusplus::DecrementLeaf

Definition at line 293 of file Functors.h.

Collaboration diagram for DecrementLeaf:

qmcplusplus::DereferenceLeaf

struct qmcplusplus::DereferenceLeaf

Definition at line 341 of file Functors.h.

Collaboration diagram for DereferenceLeaf:

qmcplusplus::DetInverterSelector

struct qmcplusplus::DetInverterSelector

template<PlatformKind UEPL, typename FPVT>
struct qmcplusplus::DetInverterSelector< UEPL, FPVT >

Definition at line 61 of file DiracDeterminantBatched.h.

Collaboration diagram for DetInverterSelector< UEPL, FPVT >:

Class Members
typedef DiracMatrixComputeOMPTarget< FPVT >	Inverter

qmcplusplus::double_tag

struct qmcplusplus::double_tag

Definition at line 37 of file test_TrialWaveFunction_diamondC_2x1x1.cpp.

Collaboration diagram for double_tag:

qmcplusplus::FillData

struct qmcplusplus::FillData

Definition at line 18 of file FillData.h.

Collaboration diagram for FillData:

Class Members
Matrix< double >	derivRecords
vector< double >	energy_new
Matrix< double >	ham_gold
Matrix< double >	HDerivRecords
int	numParam
int	numSamples
Matrix< double >	ovlp_gold
vector< double >	reweight
double	sum_e_wgt
double	sum_esq_wgt
double	sum_wgt

qmcplusplus::float_tag

struct qmcplusplus::float_tag

Definition at line 39 of file test_TrialWaveFunction_diamondC_2x1x1.cpp.

Collaboration diagram for float_tag:

qmcplusplus::IncrementLeaf

struct qmcplusplus::IncrementLeaf

Definition at line 241 of file Functors.h.

Collaboration diagram for IncrementLeaf:

qmcplusplus::JastrowTypeHelper

class qmcplusplus::JastrowTypeHelper

template<class RadFuncType, unsigned Implementation = RadialJastrowBuilder::detail::CPU>
class qmcplusplus::JastrowTypeHelper< RadFuncType, Implementation >

Definition at line 41 of file RadialJastrowBuilder.cpp.

Collaboration diagram for JastrowTypeHelper< RadFuncType, Implementation >:

Class Members
typedef J1Spin< RadFuncType >	J1SpinType
typedef J1OrbitalSoA< RadFuncType >	J1Type
typedef TwoBodyJastrow< RadFuncType >	J2Type

qmcplusplus::JastrowTypeHelper< BsplineFunctor< RadialJastrowBuilder::RealType >, RadialJastrowBuilder::detail::OMPTARGET >

class qmcplusplus::JastrowTypeHelper< BsplineFunctor< RadialJastrowBuilder::RealType >, RadialJastrowBuilder::detail::OMPTARGET >

template<>
class qmcplusplus::JastrowTypeHelper< BsplineFunctor< RadialJastrowBuilder::RealType >, RadialJastrowBuilder::detail::OMPTARGET >

Definition at line 50 of file RadialJastrowBuilder.cpp.

Collaboration diagram for JastrowTypeHelper< BsplineFunctor< RadialJastrowBuilder::RealType >, RadialJastrowBuilder::detail::OMPTARGET >:

Class Members
typedef TwoBodyJastrow< RadFuncType >	J2Type
typedef BsplineFunctor< RealType >	RadFuncType

qmcplusplus::LatticeAnalyzer

struct qmcplusplus::LatticeAnalyzer

template<typename T, unsigned D>
struct qmcplusplus::LatticeAnalyzer< T, D >

generic class to analyze a Lattice

Definition at line 43 of file LatticeAnalyzer.h.

Collaboration diagram for LatticeAnalyzer< T, D >:

qmcplusplus::LeafFunctor

struct qmcplusplus::LeafFunctor

template<class LeafType, class LeafTag>
struct qmcplusplus::LeafFunctor< LeafType, LeafTag >

Definition at line 76 of file Functors.h.

Collaboration diagram for LeafFunctor< LeafType, LeafTag >:

qmcplusplus::MCCoords

struct qmcplusplus::MCCoords

template<CoordsType MCT>
struct qmcplusplus::MCCoords< MCT >

Definition at line 31 of file MCCoords.hpp.

Collaboration diagram for MCCoords< MCT >:

qmcplusplus::MCDataType

struct qmcplusplus::MCDataType

template<typename T>
struct qmcplusplus::MCDataType< T >

Monte Carlo Data of an ensemble.

The quantities are shared by all the nodes in a group

• NumSamples number of samples
• Weight total weight of a sample
• Energy average energy of a sample
• Variance variance
• LivingFraction fraction of walkers alive each step.

Definition at line 41 of file WalkerConfigurations.h.

Inheritance diagram for MCDataType< T >:

Collaboration diagram for MCDataType< T >:

Class Members
T	AlternateEnergy
T	Energy
T	LivingFraction
T	NumSamples
T	R2Accepted
T	R2Proposed
T	RNSamples
T	Variance
T	Weight

qmcplusplus::NullCombine

struct qmcplusplus::NullCombine

Definition at line 291 of file Combiners.h.

Collaboration diagram for NullCombine:

qmcplusplus::OffloadSwitches

struct qmcplusplus::OffloadSwitches

Definition at line 42 of file test_TrialWaveFunction_diamondC_2x1x1.cpp.

Collaboration diagram for OffloadSwitches:

Class Members
bool	jas
bool	spo

qmcplusplus::OpCombine

struct qmcplusplus::OpCombine

Definition at line 207 of file Combiners.h.

Collaboration diagram for OpCombine:

qmcplusplus::OrCombine

struct qmcplusplus::OrCombine

Definition at line 267 of file Combiners.h.

Collaboration diagram for OrCombine:

qmcplusplus::OTAssign

struct qmcplusplus::OTAssign

template<class T1, class T2, class OP>
struct qmcplusplus::OTAssign< T1, T2, OP >

Definition at line 42 of file OhmmsTinyMeta.h.

Collaboration diagram for OTAssign< T1, T2, OP >:

qmcplusplus::OTBinary

struct qmcplusplus::OTBinary

template<class T1, class T2, class OP>
struct qmcplusplus::OTBinary< T1, T2, OP >

Definition at line 45 of file OhmmsTinyMeta.h.

Collaboration diagram for OTBinary< T1, T2, OP >:

qmcplusplus::OTCross

struct qmcplusplus::OTCross

template<class T1, class T2>
struct qmcplusplus::OTCross< T1, T2 >

Definition at line 402 of file TinyVectorOps.h.

Collaboration diagram for OTCross< T1, T2 >:

qmcplusplus::OTDot

struct qmcplusplus::OTDot

template<class T1, class T2>
struct qmcplusplus::OTDot< T1, T2 >

Definition at line 50 of file OhmmsTinyMeta.h.

Collaboration diagram for OTDot< T1, T2 >:

qmcplusplus::OuterProduct

struct qmcplusplus::OuterProduct

template<class T1, class T2>
struct qmcplusplus::OuterProduct< T1, T2 >

Definition at line 606 of file TinyVectorTensorOps.h.

Collaboration diagram for OuterProduct< T1, T2 >:

qmcplusplus::PAOps

struct qmcplusplus::PAOps

template<class T, unsigned D, class T1 = T>
struct qmcplusplus::PAOps< T, D, T1 >

generic PAOps

Definition at line 223 of file ParticleAttribOps.h.

Collaboration diagram for PAOps< T, D, T1 >:

qmcplusplus::printTinyVector

struct qmcplusplus::printTinyVector

template<class T>
struct qmcplusplus::printTinyVector< T >

Definition at line 220 of file TinyVector.h.

Collaboration diagram for printTinyVector< T >:

qmcplusplus::Promote

struct qmcplusplus::Promote

template<class T1, class T2>
struct qmcplusplus::Promote< T1, T2 >

Definition at line 83 of file TypeComputations.h.

Collaboration diagram for Promote< T1, T2 >:

Class Members
typedef T1	Type_t

qmcplusplus::Promote< bool, bool >

struct qmcplusplus::Promote< bool, bool >

template<>
struct qmcplusplus::Promote< bool, bool >

Definition at line 91 of file TypeComputations.h.

Collaboration diagram for Promote< bool, bool >:

Class Members
typedef bool	Type_t

qmcplusplus::Promote< bool, char >

struct qmcplusplus::Promote< bool, char >

template<>
struct qmcplusplus::Promote< bool, char >

Definition at line 97 of file TypeComputations.h.

Collaboration diagram for Promote< bool, char >:

Class Members
typedef char	Type_t

qmcplusplus::Promote< bool, double >

struct qmcplusplus::Promote< bool, double >

template<>
struct qmcplusplus::Promote< bool, double >

Definition at line 127 of file TypeComputations.h.

Collaboration diagram for Promote< bool, double >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< bool, float >

struct qmcplusplus::Promote< bool, float >

template<>
struct qmcplusplus::Promote< bool, float >

Definition at line 121 of file TypeComputations.h.

Collaboration diagram for Promote< bool, float >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< bool, int >

struct qmcplusplus::Promote< bool, int >

template<>
struct qmcplusplus::Promote< bool, int >

Definition at line 109 of file TypeComputations.h.

Collaboration diagram for Promote< bool, int >:

Class Members
typedef int	Type_t

qmcplusplus::Promote< bool, long >

struct qmcplusplus::Promote< bool, long >

template<>
struct qmcplusplus::Promote< bool, long >

Definition at line 115 of file TypeComputations.h.

Collaboration diagram for Promote< bool, long >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< bool, short >

struct qmcplusplus::Promote< bool, short >

template<>
struct qmcplusplus::Promote< bool, short >

Definition at line 103 of file TypeComputations.h.

Collaboration diagram for Promote< bool, short >:

Class Members
typedef short	Type_t

qmcplusplus::Promote< char, bool >

struct qmcplusplus::Promote< char, bool >

template<>
struct qmcplusplus::Promote< char, bool >

Definition at line 135 of file TypeComputations.h.

Collaboration diagram for Promote< char, bool >:

Class Members
typedef char	Type_t

qmcplusplus::Promote< char, char >

struct qmcplusplus::Promote< char, char >

template<>
struct qmcplusplus::Promote< char, char >

Definition at line 141 of file TypeComputations.h.

Collaboration diagram for Promote< char, char >:

Class Members
typedef char	Type_t

qmcplusplus::Promote< char, double >

struct qmcplusplus::Promote< char, double >

template<>
struct qmcplusplus::Promote< char, double >

Definition at line 171 of file TypeComputations.h.

Collaboration diagram for Promote< char, double >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< char, float >

struct qmcplusplus::Promote< char, float >

template<>
struct qmcplusplus::Promote< char, float >

Definition at line 165 of file TypeComputations.h.

Collaboration diagram for Promote< char, float >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< char, int >

struct qmcplusplus::Promote< char, int >

template<>
struct qmcplusplus::Promote< char, int >

Definition at line 153 of file TypeComputations.h.

Collaboration diagram for Promote< char, int >:

Class Members
typedef int	Type_t

qmcplusplus::Promote< char, long >

struct qmcplusplus::Promote< char, long >

template<>
struct qmcplusplus::Promote< char, long >

Definition at line 159 of file TypeComputations.h.

Collaboration diagram for Promote< char, long >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< char, short >

struct qmcplusplus::Promote< char, short >

template<>
struct qmcplusplus::Promote< char, short >

Definition at line 147 of file TypeComputations.h.

Collaboration diagram for Promote< char, short >:

Class Members
typedef short	Type_t

qmcplusplus::Promote< double, bool >

struct qmcplusplus::Promote< double, bool >

template<>
struct qmcplusplus::Promote< double, bool >

Definition at line 355 of file TypeComputations.h.

Collaboration diagram for Promote< double, bool >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< double, char >

struct qmcplusplus::Promote< double, char >

template<>
struct qmcplusplus::Promote< double, char >

Definition at line 361 of file TypeComputations.h.

Collaboration diagram for Promote< double, char >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< double, double >

struct qmcplusplus::Promote< double, double >

template<>
struct qmcplusplus::Promote< double, double >

Definition at line 391 of file TypeComputations.h.

Collaboration diagram for Promote< double, double >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< double, float >

struct qmcplusplus::Promote< double, float >

template<>
struct qmcplusplus::Promote< double, float >

Definition at line 385 of file TypeComputations.h.

Collaboration diagram for Promote< double, float >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< double, int >

struct qmcplusplus::Promote< double, int >

template<>
struct qmcplusplus::Promote< double, int >

Definition at line 373 of file TypeComputations.h.

Collaboration diagram for Promote< double, int >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< double, long >

struct qmcplusplus::Promote< double, long >

template<>
struct qmcplusplus::Promote< double, long >

Definition at line 379 of file TypeComputations.h.

Collaboration diagram for Promote< double, long >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< double, short >

struct qmcplusplus::Promote< double, short >

template<>
struct qmcplusplus::Promote< double, short >

Definition at line 367 of file TypeComputations.h.

Collaboration diagram for Promote< double, short >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< float, bool >

struct qmcplusplus::Promote< float, bool >

template<>
struct qmcplusplus::Promote< float, bool >

Definition at line 311 of file TypeComputations.h.

Collaboration diagram for Promote< float, bool >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< float, char >

struct qmcplusplus::Promote< float, char >

template<>
struct qmcplusplus::Promote< float, char >

Definition at line 317 of file TypeComputations.h.

Collaboration diagram for Promote< float, char >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< float, double >

struct qmcplusplus::Promote< float, double >

template<>
struct qmcplusplus::Promote< float, double >

Definition at line 347 of file TypeComputations.h.

Collaboration diagram for Promote< float, double >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< float, float >

struct qmcplusplus::Promote< float, float >

template<>
struct qmcplusplus::Promote< float, float >

Definition at line 341 of file TypeComputations.h.

Collaboration diagram for Promote< float, float >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< float, int >

struct qmcplusplus::Promote< float, int >

template<>
struct qmcplusplus::Promote< float, int >

Definition at line 329 of file TypeComputations.h.

Collaboration diagram for Promote< float, int >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< float, long >

struct qmcplusplus::Promote< float, long >

template<>
struct qmcplusplus::Promote< float, long >

Definition at line 335 of file TypeComputations.h.

Collaboration diagram for Promote< float, long >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< float, short >

struct qmcplusplus::Promote< float, short >

template<>
struct qmcplusplus::Promote< float, short >

Definition at line 323 of file TypeComputations.h.

Collaboration diagram for Promote< float, short >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< int, bool >

struct qmcplusplus::Promote< int, bool >

template<>
struct qmcplusplus::Promote< int, bool >

Definition at line 223 of file TypeComputations.h.

Collaboration diagram for Promote< int, bool >:

Class Members
typedef int	Type_t

qmcplusplus::Promote< int, char >

struct qmcplusplus::Promote< int, char >

template<>
struct qmcplusplus::Promote< int, char >

Definition at line 229 of file TypeComputations.h.

Collaboration diagram for Promote< int, char >:

Class Members
typedef int	Type_t

qmcplusplus::Promote< int, double >

struct qmcplusplus::Promote< int, double >

template<>
struct qmcplusplus::Promote< int, double >

Definition at line 259 of file TypeComputations.h.

Collaboration diagram for Promote< int, double >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< int, float >

struct qmcplusplus::Promote< int, float >

template<>
struct qmcplusplus::Promote< int, float >

Definition at line 253 of file TypeComputations.h.

Collaboration diagram for Promote< int, float >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< int, int >

struct qmcplusplus::Promote< int, int >

template<>
struct qmcplusplus::Promote< int, int >

Definition at line 241 of file TypeComputations.h.

Collaboration diagram for Promote< int, int >:

Class Members
typedef int	Type_t

qmcplusplus::Promote< int, long >

struct qmcplusplus::Promote< int, long >

template<>
struct qmcplusplus::Promote< int, long >

Definition at line 247 of file TypeComputations.h.

Collaboration diagram for Promote< int, long >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< int, short >

struct qmcplusplus::Promote< int, short >

template<>
struct qmcplusplus::Promote< int, short >

Definition at line 235 of file TypeComputations.h.

Collaboration diagram for Promote< int, short >:

Class Members
typedef int	Type_t

qmcplusplus::Promote< long, bool >

struct qmcplusplus::Promote< long, bool >

template<>
struct qmcplusplus::Promote< long, bool >

Definition at line 267 of file TypeComputations.h.

Collaboration diagram for Promote< long, bool >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< long, char >

struct qmcplusplus::Promote< long, char >

template<>
struct qmcplusplus::Promote< long, char >

Definition at line 273 of file TypeComputations.h.

Collaboration diagram for Promote< long, char >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< long, double >

struct qmcplusplus::Promote< long, double >

template<>
struct qmcplusplus::Promote< long, double >

Definition at line 303 of file TypeComputations.h.

Collaboration diagram for Promote< long, double >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< long, float >

struct qmcplusplus::Promote< long, float >

template<>
struct qmcplusplus::Promote< long, float >

Definition at line 297 of file TypeComputations.h.

Collaboration diagram for Promote< long, float >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< long, int >

struct qmcplusplus::Promote< long, int >

template<>
struct qmcplusplus::Promote< long, int >

Definition at line 285 of file TypeComputations.h.

Collaboration diagram for Promote< long, int >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< long, long >

struct qmcplusplus::Promote< long, long >

template<>
struct qmcplusplus::Promote< long, long >

Definition at line 291 of file TypeComputations.h.

Collaboration diagram for Promote< long, long >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< long, short >

struct qmcplusplus::Promote< long, short >

template<>
struct qmcplusplus::Promote< long, short >

Definition at line 279 of file TypeComputations.h.

Collaboration diagram for Promote< long, short >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< short, bool >

struct qmcplusplus::Promote< short, bool >

template<>
struct qmcplusplus::Promote< short, bool >

Definition at line 179 of file TypeComputations.h.

Collaboration diagram for Promote< short, bool >:

Class Members
typedef short	Type_t

qmcplusplus::Promote< short, char >

struct qmcplusplus::Promote< short, char >

template<>
struct qmcplusplus::Promote< short, char >

Definition at line 185 of file TypeComputations.h.

Collaboration diagram for Promote< short, char >:

Class Members
typedef short	Type_t

qmcplusplus::Promote< short, double >

struct qmcplusplus::Promote< short, double >

template<>
struct qmcplusplus::Promote< short, double >

Definition at line 215 of file TypeComputations.h.

Collaboration diagram for Promote< short, double >:

Class Members
typedef double	Type_t

qmcplusplus::Promote< short, float >

struct qmcplusplus::Promote< short, float >

template<>
struct qmcplusplus::Promote< short, float >

Definition at line 209 of file TypeComputations.h.

Collaboration diagram for Promote< short, float >:

Class Members
typedef float	Type_t

qmcplusplus::Promote< short, int >

struct qmcplusplus::Promote< short, int >

template<>
struct qmcplusplus::Promote< short, int >

Definition at line 197 of file TypeComputations.h.

Collaboration diagram for Promote< short, int >:

Class Members
typedef int	Type_t

qmcplusplus::Promote< short, long >

struct qmcplusplus::Promote< short, long >

template<>
struct qmcplusplus::Promote< short, long >

Definition at line 203 of file TypeComputations.h.

Collaboration diagram for Promote< short, long >:

Class Members
typedef long	Type_t

qmcplusplus::Promote< short, short >

struct qmcplusplus::Promote< short, short >

template<>
struct qmcplusplus::Promote< short, short >

Definition at line 191 of file TypeComputations.h.

Collaboration diagram for Promote< short, short >:

Class Members
typedef short	Type_t

qmcplusplus::PSetsAndRefList

struct qmcplusplus::PSetsAndRefList

Definition at line 79 of file test_ReferencePoints.cpp.

Collaboration diagram for PSetsAndRefList:

Class Members
ParticleSetPool	ppool
ParticleSet	pset
ParticleSet	pset_ions
RefVector< ParticleSet >	ref_psets

qmcplusplus::QMCTypes

class qmcplusplus::QMCTypes

template<typename Precision, int DIM>
class qmcplusplus::QMCTypes< Precision, DIM >

Definition at line 34 of file QMCTypes.h.

Collaboration diagram for QMCTypes< Precision, DIM >:

Class Members
typedef complex< Precision >	ComplexType
typedef TinyVector< ValueType, DIM >	GradType
typedef TinyVector< RealType, DIM >	PosType
typedef Precision	RealType
typedef Tensor< RealType, DIM >	TensorType
typedef RealType	ValueType

qmcplusplus::RealAlias_impl

struct qmcplusplus::RealAlias_impl

template<typename T, typename = bool>
struct qmcplusplus::RealAlias_impl< T, typename >

Definition at line 38 of file complex_help.hpp.

Collaboration diagram for RealAlias_impl< T, typename >:

qmcplusplus::RealAlias_impl< T, IsComplex< T > >

struct qmcplusplus::RealAlias_impl< T, IsComplex< T > >

template<typename T>
struct qmcplusplus::RealAlias_impl< T, IsComplex< T > >

Definition at line 48 of file complex_help.hpp.

Collaboration diagram for RealAlias_impl< T, IsComplex< T > >:

Class Members
typedef typename value_type	value_type

qmcplusplus::RealAlias_impl< T, IsReal< T > >

struct qmcplusplus::RealAlias_impl< T, IsReal< T > >

template<typename T>
struct qmcplusplus::RealAlias_impl< T, IsReal< T > >

Definition at line 42 of file complex_help.hpp.

Collaboration diagram for RealAlias_impl< T, IsReal< T > >:

Class Members
typedef T	value_type

qmcplusplus::RngReferenceVector< double >

struct qmcplusplus::RngReferenceVector< double >

template<>
struct qmcplusplus::RngReferenceVector< double >

Definition at line 24 of file test_RandomForTest.cpp.

Collaboration diagram for RngReferenceVector< double >:

Class Members
vector< double >	vec

qmcplusplus::RngReferenceVector< float >

struct qmcplusplus::RngReferenceVector< float >

template<>
struct qmcplusplus::RngReferenceVector< float >

Definition at line 30 of file test_RandomForTest.cpp.

Collaboration diagram for RngReferenceVector< float >:

Class Members
vector< float >	vec

qmcplusplus::RngReferenceVector< std::complex< double > >

struct qmcplusplus::RngReferenceVector< std::complex< double > >

template<>
struct qmcplusplus::RngReferenceVector< std::complex< double > >

Definition at line 36 of file test_RandomForTest.cpp.

Collaboration diagram for RngReferenceVector< std::complex< double > >:

Class Members
vector< complex< double > >	vec

qmcplusplus::RngReferenceVector< std::complex< float > >

struct qmcplusplus::RngReferenceVector< std::complex< float > >

template<>
struct qmcplusplus::RngReferenceVector< std::complex< float > >

Definition at line 42 of file test_RandomForTest.cpp.

Collaboration diagram for RngReferenceVector< std::complex< float > >:

Class Members
vector< complex< float > >	vec

qmcplusplus::RPAFunctor

class qmcplusplus::RPAFunctor

Definition at line 36 of file RadialJastrowBuilder.cpp.

Collaboration diagram for RPAFunctor:

qmcplusplus::SplineStoragePrecision

struct qmcplusplus::SplineStoragePrecision

template<typename ST>
struct qmcplusplus::SplineStoragePrecision< ST >

Definition at line 26 of file createBsplineReader.h.

Collaboration diagram for SplineStoragePrecision< ST >:

qmcplusplus::StackKeyParam.__unnamed__

union qmcplusplus::StackKeyParam.__unnamed__

Definition at line 70 of file NewTimer.h.

Collaboration diagram for StackKeyParam.__unnamed__:

Class Members
long int	long_buckets[N]
timer_id_t	short_buckets[sizeof(long int) *N/sizeof(timer_id_t)]

qmcplusplus::SumCombine

struct qmcplusplus::SumCombine

Definition at line 314 of file Combiners.h.

Collaboration diagram for SumCombine:

qmcplusplus::TauParams

struct qmcplusplus::TauParams

template<typename RT, CoordsType CT>
struct qmcplusplus::TauParams< RT, CT >

Object to encapsulate appropriate tau derived parameters for a particular CoordsType specialization.

Definition at line 25 of file TauParams.hpp.

Collaboration diagram for TauParams< RT, CT >:

qmcplusplus::TensorSoaContainer

struct qmcplusplus::TensorSoaContainer

template<typename T, unsigned D>
struct qmcplusplus::TensorSoaContainer< T, D >

Definition at line 23 of file TensorSoaContainer.h.

Collaboration diagram for TensorSoaContainer< T, D >:

qmcplusplus::TimerIDName_t

struct qmcplusplus::TimerIDName_t

template<class T>
struct qmcplusplus::TimerIDName_t< T >

Definition at line 149 of file TimerManager.h.

Collaboration diagram for TimerIDName_t< T >:

Class Members
T	id
const string	name

qmcplusplus::TinyMatrix

class qmcplusplus::TinyMatrix

template<class T, unsigned D1, unsigned D2>
class qmcplusplus::TinyMatrix< T, D1, D2 >

Definition at line 38 of file OhmmsTinyMeta.h.

Collaboration diagram for TinyMatrix< T, D1, D2 >:

qmcplusplus::TreeCombine

struct qmcplusplus::TreeCombine

Definition at line 167 of file Combiners.h.

Collaboration diagram for TreeCombine:

qmcplusplus::TrinaryReturn

struct qmcplusplus::TrinaryReturn

template<class T1, class T2, class T3, class Op>
struct qmcplusplus::TrinaryReturn< T1, T2, T3, Op >

Definition at line 454 of file TypeComputations.h.

Collaboration diagram for TrinaryReturn< T1, T2, T3, Op >:

Class Members
typedef typename BinaryReturn< T2, T3, Op >::Type_t	Type_t

qmcplusplus::TWFGrads

struct qmcplusplus::TWFGrads

template<CoordsType CT>
struct qmcplusplus::TWFGrads< CT >

Definition at line 22 of file TWFGrads.hpp.

Collaboration diagram for TWFGrads< CT >:

qmcplusplus::UnaryReturn

struct qmcplusplus::UnaryReturn

template<class T, class Op>
struct qmcplusplus::UnaryReturn< T, Op >

Definition at line 64 of file TypeComputations.h.

Collaboration diagram for UnaryReturn< T, Op >:

Class Members
typedef T	Type_t

qmcplusplus::UnaryReturn< T, OpNot >

struct qmcplusplus::UnaryReturn< T, OpNot >

template<class T>
struct qmcplusplus::UnaryReturn< T, OpNot >

Definition at line 261 of file OperatorTags.h.

Collaboration diagram for UnaryReturn< T, OpNot >:

Class Members
typedef bool	Type_t

qmcplusplus::UnaryReturn< T2, OpCast< T1 > >

struct qmcplusplus::UnaryReturn< T2, OpCast< T1 > >

template<class T1, class T2>
struct qmcplusplus::UnaryReturn< T2, OpCast< T1 > >

Definition at line 278 of file OperatorTags.h.

Collaboration diagram for UnaryReturn< T2, OpCast< T1 > >:

Class Members
typedef T1	Type_t

qmcplusplus::UpdateEngineSelector

struct qmcplusplus::UpdateEngineSelector

template<PlatformKind PL, typename VT>
struct qmcplusplus::UpdateEngineSelector< PL, VT >

Definition at line 36 of file DiracDeterminantBatched.h.

Collaboration diagram for UpdateEngineSelector< PL, VT >:

qmcplusplus::UpdateEngineSelector< PlatformKind::OMPTARGET, VT >

struct qmcplusplus::UpdateEngineSelector< PlatformKind::OMPTARGET, VT >

template<typename VT>
struct qmcplusplus::UpdateEngineSelector< PlatformKind::OMPTARGET, VT >

Definition at line 39 of file DiracDeterminantBatched.h.

Collaboration diagram for UpdateEngineSelector< PlatformKind::OMPTARGET, VT >:

Class Members
typedef DelayedUpdateBatched< OMPTARGET, VT >	Engine

qmcplusplus::ValGradLap

struct qmcplusplus::ValGradLap

Definition at line 445 of file CuspCorrectionConstruction.cpp.

Collaboration diagram for ValGradLap:

Class Members
GradType	grad
ValueType	lap
ValueType	val

qmcplusplus::ValueAlias_impl

struct qmcplusplus::ValueAlias_impl

template<typename TREAL, typename TREF, typename = bool>
struct qmcplusplus::ValueAlias_impl< TREAL, TREF, typename >

Definition at line 63 of file complex_help.hpp.

Collaboration diagram for ValueAlias_impl< TREAL, TREF, typename >:

qmcplusplus::ValueAlias_impl< TREAL, TREF, IsComplex< TREF > >

struct qmcplusplus::ValueAlias_impl< TREAL, TREF, IsComplex< TREF > >

template<typename TREAL, typename TREF>
struct qmcplusplus::ValueAlias_impl< TREAL, TREF, IsComplex< TREF > >

Definition at line 73 of file complex_help.hpp.

Collaboration diagram for ValueAlias_impl< TREAL, TREF, IsComplex< TREF > >:

Class Members
typedef complex< TREAL >	value_type

qmcplusplus::ValueAlias_impl< TREAL, TREF, IsReal< TREF > >

struct qmcplusplus::ValueAlias_impl< TREAL, TREF, IsReal< TREF > >

template<typename TREAL, typename TREF>
struct qmcplusplus::ValueAlias_impl< TREAL, TREF, IsReal< TREF > >

Definition at line 67 of file complex_help.hpp.

Collaboration diagram for ValueAlias_impl< TREAL, TREF, IsReal< TREF > >:

Class Members
typedef TREAL	value_type

qmcplusplus::WalkerLogState

struct qmcplusplus::WalkerLogState

Helper struct holding data transferred from WalkerLogManager to WalkerLogCollector following input read.

Definition at line 31 of file WalkerLogCollector.h.

Collaboration diagram for WalkerLogState:

Class Members
bool	logs_active	whether logs are active in the current driver
int	step_period	period between MC steps for data collection
bool	verbose	controls verbosity of log file writes

qmcplusplus::WaveFunctionTypes

struct qmcplusplus::WaveFunctionTypes

template<typename VALUE, typename FP_VALUE>
struct qmcplusplus::WaveFunctionTypes< VALUE, FP_VALUE >

Consistent way to get the set of types used in the QMCWaveFunction module, without resorting to ifdef'd type aliases accessed through inheritance.

You can at least test all flavors without tricky scoping or recompiling. Determines type set for class through composition instead of inheritance.

Its somewhat question whether it is even worth have all these shortened type aliases Defined differently in different modules of the code, but it needs further study.

I would have liked to use QMCTypes but they do something dumb with handling complex which basically bakes in multiple builds for Real and Complex.

Definition at line 34 of file WaveFunctionTypes.hpp.

Collaboration diagram for WaveFunctionTypes< VALUE, FP_VALUE >:

Class Members
typedef complex< Real >	Complex
typedef RealAlias< FullPrecValue >	FullPrecReal
typedef FP_VALUE	FullPrecValue
typedef TinyVector< Value, OHMMS_DIM >	Grad
typedef Tensor< Value, OHMMS_DIM >	Hess
typedef complex< FullPrecReal >	LogValue
typedef FP_VALUE	PsiValue
typedef RealAlias< Value >	Real
typedef VALUE	Value

qmcplusplus::WLog

struct qmcplusplus::WLog

Basic data types for walker log data.

Definition at line 29 of file WalkerLogBuffer.h.

Collaboration diagram for WLog:

Class Members
typedef complex< Real >	Comp
typedef long	Int
typedef Real	PsiVal
typedef OHMMS_PRECISION_FULL	Real

Typedef Documentation

aligned_allocator

using aligned_allocator = Mallocator<T, ALIGN>

Definition at line 33 of file aligned_allocator.hpp.

aligned_vector

using aligned_vector = std::vector<T, aligned_allocator<T> >

Definition at line 35 of file aligned_allocator.hpp.

BasisSet_t

using BasisSet_t = LCAOrbitalSet::basis_type

Definition at line 118 of file LCAOrbitalBuilder.cpp.

ChronoClock

using ChronoClock = std::chrono::system_clock

Definition at line 24 of file Clock.h.

ComplexType

typedef QMCTraits::ComplexType ComplexType

Definition at line 33 of file test_DiracDeterminant.cpp.

CPUOMPTargetSelector

using CPUOMPTargetSelector = PlatformSelector<SelectorKind::CPU_OMPTARGET>

Definition at line 39 of file PlatformSelector.hpp.

CPUOMPTargetVendorSelector

using CPUOMPTargetVendorSelector = PlatformSelector<SelectorKind::CPU_OMPTARGET>

Definition at line 53 of file PlatformSelector.hpp.

CUDATypeMap

using CUDATypeMap = typename std::disjunction<OnTypesEqual<T, float, float>, OnTypesEqual<T, double, double>, OnTypesEqual<T, float*, float*>, OnTypesEqual<T, double*, double*>, OnTypesEqual<T, float**, float**>, OnTypesEqual<T, double**, double**>, OnTypesEqual<T, std::complex<double>, cuDoubleComplex>, OnTypesEqual<T, std::complex<float>, cuComplex>, OnTypesEqual<T, std::complex<double>*, cuDoubleComplex*>, OnTypesEqual<T, std::complex<float>**, cuComplex**>, OnTypesEqual<T, std::complex<double>**, cuDoubleComplex**>, OnTypesEqual<T, std::complex<float>*, cuComplex*>, OnTypesEqual<T, const std::complex<double>*, const cuDoubleComplex*>, OnTypesEqual<T, const std::complex<float>*, const cuComplex*>, OnTypesEqual<T, const std::complex<float>**, const cuComplex**>, OnTypesEqual<T, const std::complex<double>**, const cuDoubleComplex**>, OnTypesEqual<T, const std::complex<float>* const*, const cuComplex* const*>, OnTypesEqual<T, const std::complex<double>* const*, const cuDoubleComplex* const*>, default_type<void> >::type

Definition at line 50 of file CUDATypeMapping.hpp.

DeviceAllocator

using DeviceAllocator = OffloadDeviceAllocator<T>

Definition at line 60 of file DualAllocatorAliases.hpp.

DiracDet

using DiracDet = DiracDeterminant<DelayedUpdate<QMCTraits::ValueType, QMCTraits::QTFull::ValueType> >

Definition at line 36 of file test_TrialWaveFunction.cpp.

EstimatorInput

using EstimatorInput = std::variant<std::monostate, MomentumDistributionInput, SpinDensityInput, OneBodyDensityMatricesInput, SelfHealingOverlapInput, MagnetizationDensityInput, PerParticleHamiltonianLoggerInput>

Definition at line 52 of file EstimatorManagerInput.h.

EstimatorInputs

using EstimatorInputs = std::vector<EstimatorInput>

Definition at line 53 of file EstimatorManagerInput.h.

FakeJasFunctor

using FakeJasFunctor = FakeFunctor<OHMMS_PRECISION>

Definition at line 21 of file test_J2_derivatives.cpp.

FakeTimer

using FakeTimer = TimerType<FakeChronoClock>

Definition at line 235 of file NewTimer.h.

FakeTimerManager

using FakeTimerManager = TimerManager<FakeTimer>

Definition at line 23 of file test_timer.cpp.

FullPrecReal

using FullPrecReal = DMCRefEnergy::FullPrecReal

Definition at line 18 of file DMCRefEnergy.cpp.

FullPrecRealType

using FullPrecRealType = HamiltonianRef::FullPrecRealType

Definition at line 18 of file HamiltonianRef.cpp.

FullPrecValueType

typedef qmcplusplus::QMCTraits::FullPrecValueType FullPrecValueType

Definition at line 24 of file test_DescentEngine.cpp.

GradType

typedef TrialWaveFunction::GradType GradType

Definition at line 21 of file LatticeGaussianProduct.cpp.

GridType

typedef LRCoulombSingleton::GridType GridType

Definition at line 30 of file DensityEstimator.cpp.

hipblasTypeMap

using hipblasTypeMap = typename std::disjunction<OnTypesEqual<T, float, float>, OnTypesEqual<T, double, double>, OnTypesEqual<T, float*, float*>, OnTypesEqual<T, double*, double*>, OnTypesEqual<T, float**, float**>, OnTypesEqual<T, double**, double**>, OnTypesEqual<T, std::complex<double>, hipblasDoubleComplex>, OnTypesEqual<T, std::complex<float>, hipblasComplex>, OnTypesEqual<T, std::complex<double>*, hipblasDoubleComplex*>, OnTypesEqual<T, std::complex<float>**, hipblasComplex**>, OnTypesEqual<T, std::complex<double>**, hipblasDoubleComplex**>, OnTypesEqual<T, std::complex<float>*, hipblasComplex*>, OnTypesEqual<T, const std::complex<double>*, const hipblasDoubleComplex*>, OnTypesEqual<T, const std::complex<float>*, const hipblasComplex*>, OnTypesEqual<T, const std::complex<float>**, const hipblasComplex**>, OnTypesEqual<T, const std::complex<double>**, const hipblasDoubleComplex**>, OnTypesEqual<T, const std::complex<float>* const*, const hipblasComplex* const*>, OnTypesEqual<T, const std::complex<double>* const*, const hipblasDoubleComplex* const*>, default_type<void> >::type

Definition at line 45 of file hipblasTypeMapping.hpp.

IndexType

using IndexType = QMCTraits::IndexType

Definition at line 11 of file FSUtilities.h.

input

typedef testing::ValidSpinDensityInput input

Initial value:

{
  Libxml2Document doc

Definition at line 131 of file test_SpinDensityNew.cpp.

IsComplex

using IsComplex = std::enable_if_t<IsComplex_t<T>::value, bool>

Definition at line 28 of file complex_help.hpp.

IsDualSpace

using IsDualSpace = std::enable_if_t<qmc_allocator_traits<Allocator>::is_dual_space>

Definition at line 52 of file allocator_traits.hpp.

IsHostSafe

using IsHostSafe = std::enable_if_t<qmc_allocator_traits<Allocator>::is_host_accessible>

Definition at line 46 of file allocator_traits.hpp.

IsNotHostSafe

using IsNotHostSafe = std::enable_if_t<!qmc_allocator_traits<Allocator>::is_host_accessible>

Definition at line 49 of file allocator_traits.hpp.

IsReal

using IsReal = std::enable_if_t<std::is_floating_point<T>::value, bool>

Definition at line 35 of file complex_help.hpp.

IsReal_t

using IsReal_t = std::is_floating_point<T>

Definition at line 32 of file complex_help.hpp.

LogComplexApprox

using LogComplexApprox = Catch::Detail::LogComplexApprox

Definition at line 34 of file test_DiracMatrix.cpp.

LogValue

typedef TrialWaveFunction::LogValue LogValue

Definition at line 25 of file test_cuSolverInverter.cpp.

LRHandlerType

typedef LRCoulombSingleton::LRHandlerType LRHandlerType

Definition at line 29 of file DensityEstimator.cpp.

MCPWalker

typedef Walker< QMCTraits, PtclOnLatticeTraits > MCPWalker

Initial value:

{
  using Input = testing::ValidOneBodyDensityMatricesInput

Definition at line 31 of file test_walker.cpp.

mRealType

typedef LRHandlerBase::mRealType mRealType

Definition at line 21 of file test_ewald3d.cpp.

NewTimer

using NewTimer = TimerType<ChronoClock>

Definition at line 234 of file NewTimer.h.

OffloadAllocator

using OffloadAllocator = OMPallocator<T, aligned_allocator<T> >

Definition at line 23 of file OffloadAlignedAllocators.hpp.

OffloadDeviceAllocator

using OffloadDeviceAllocator = aligned_allocator<T>

Definition at line 30 of file OffloadAlignedAllocators.hpp.

OffloadPinnedAllocator

using OffloadPinnedAllocator = OMPallocator<T, PinnedAlignedAllocator<T> >

Definition at line 33 of file test_dual_allocators_ohmms_containers.cpp.

OffloadPinnedMatrix

using OffloadPinnedMatrix = Matrix<T, OffloadPinnedAllocator<T> >

Definition at line 40 of file benchmark_DiracMatrixComputeCUDA.cpp.

OffloadPinnedVector

using OffloadPinnedVector = Vector<T, OffloadPinnedAllocator<T> >

Definition at line 42 of file benchmark_DiracMatrixComputeCUDA.cpp.

OffloadVector

using OffloadVector = Vector<DT, OffloadPinnedAllocator<DT> >

Definition at line 35 of file test_LCAO_diamondC_2x1x1.cpp.

opt_variables_type

using opt_variables_type = optimize::VariableSet

Definition at line 24 of file OptimizableObject.h.

ParseCaseVector_t

using ParseCaseVector_t = vector<ParseCase>

Definition at line 47 of file test_parser.cpp.

PinnedAlignedAllocator

using PinnedAlignedAllocator = aligned_allocator<T, ALIGN>

Definition at line 43 of file PinnedAllocator.h.

PinnedAllocator

using PinnedAllocator = std::allocator<T>

The fact that the pinned allocators are not always pinned hurts readability elsewhere.

Definition at line 34 of file PinnedAllocator.h.

PinnedDualAllocator

using PinnedDualAllocator = OffloadPinnedAllocator<T>

Definition at line 58 of file DualAllocatorAliases.hpp.

PosType

typedef SkParserScalarDat::PosType PosType

Definition at line 18 of file test_kcontainer.cpp.

pRealType

using pRealType = qmcplusplus::LRHandlerBase::pRealType

Definition at line 21 of file test_lrhandler.cpp.

PsiValue

typedef TrialWaveFunction::PsiValue PsiValue

Definition at line 25 of file SlaterDet.cpp.

QMCT

typedef QMCTraits QMCT

Definition at line 33 of file test_bare_kinetic.cpp.

QuantumNumberType

using QuantumNumberType = TinyVector<int, 4>

Definition at line 37 of file OrbitalSetTraits.h.

RadFunctorType

typedef LRCoulombSingleton::RadFunctorType RadFunctorType

Definition at line 31 of file DensityEstimator.cpp.

RandomGenerator

using RandomGenerator = StdRandom<OHMMS_PRECISION_FULL>

Definition at line 55 of file RandomGenerator.h.

Real

typedef QMCTraits::RealType Real

Definition at line 26 of file ForceBase.cpp.

real_type

typedef OHMMS_PRECISION real_type

Definition at line 23 of file test_cartesian_tensor.cpp.

RealAlias

using RealAlias = typename RealAlias_impl<T>::value_type

If you have a function templated on a value that can be real or complex and you need to get the base Real type if its complex or just the real.

If you try to do this on anything but a fp or a std::complex<fp> you will get a compilation error.

Definition at line 60 of file complex_help.hpp.

RealType

typedef SkParserScalarDat::RealType RealType

Definition at line 22 of file test_min_oned.cpp.

RefVector

using RefVector = std::vector<std::reference_wrapper<T> >

Definition at line 32 of file template_types.hpp.

Return_t

using Return_t = BareKineticEnergy::Return_t

Definition at line 29 of file BareKineticEnergy.cpp.

RngValueType

using RngValueType = typename std::disjunction<OnTypesEqual<T, float, float>, OnTypesEqual<T, double, double>, OnTypesEqual<T, std::complex<float>, float>, OnTypesEqual<T, std::complex<double>, double>, default_type<void> >::type

Get the right type for rng in case of complex T.

Probably a more elegant way to do this especially in c++17

Definition at line 31 of file makeRngSpdMatrix.hpp.

ScalarEstimatorInput

using ScalarEstimatorInput = std::variant<std::monostate, LocalEnergyInput, CSLocalEnergyInput, RMCLocalEnergyInput>

Definition at line 60 of file EstimatorManagerInput.h.

ScalarEstimatorInputs

using ScalarEstimatorInputs = std::vector<ScalarEstimatorInput>

Definition at line 61 of file EstimatorManagerInput.h.

ScopedFakeTimer

using ScopedFakeTimer = ScopeGuard<FakeTimer>

Definition at line 258 of file NewTimer.h.

ScopedTimer

using ScopedTimer = ScopeGuard<NewTimer>

Definition at line 257 of file NewTimer.h.

SPOMap

using SPOMap = SPOSet::SPOMap

Definition at line 48 of file EstimatorManagerNew.cpp.

SPOSetPtr

using SPOSetPtr = SPOSet*

Definition at line 573 of file SPOSet.h.

StackKey

using StackKey = StackKeyParam<2>

Definition at line 129 of file NewTimer.h.

StdComp

using StdComp = std::complex<double>

Definition at line 221 of file test_cuBLAS_LU.cpp.

timer_id_t

using timer_id_t = unsigned char

Definition at line 56 of file NewTimer.h.

TimerList_t

using TimerList_t = TimerList<NewTimer>

Definition at line 177 of file TimerManager.h.

TimerNameList_t

using TimerNameList_t = std::vector<TimerIDName_t<T> >

Definition at line 156 of file TimerManager.h.

TraceComp

using TraceComp = std::complex<TraceReal>

Definition at line 50 of file TraceManager.h.

TraceInt

using TraceInt = long

Definition at line 48 of file TraceManager.h.

TraceReal

using TraceReal = OHMMS_PRECISION

Definition at line 49 of file TraceManager.h.

UnpinnedDualAllocator

using UnpinnedDualAllocator = OffloadAllocator<T>

Definition at line 56 of file DualAllocatorAliases.hpp.

UPtr

using UPtr = std::unique_ptr<T>

Definition at line 35 of file template_types.hpp.

UPtrVector

using UPtrVector = std::vector<std::unique_ptr<T> >

Definition at line 38 of file template_types.hpp.

Value_t

using Value_t = DensityMatrices1B::Value_t

Definition at line 1088 of file DensityMatrices1B.cpp.

value_type

using value_type = QMCTraits::FullPrecRealType

Definition at line 28 of file ObservableHelper.h.

ValueAlias

using ValueAlias = typename ValueAlias_impl<TREAL, TREF>::value_type

If you need to make a value type of a given precision based on a reference value type set the desired POD float point type as TREAL and set the reference type as TREF.

If TREF is real/complex, the generated Value type is real/complex.

Definition at line 83 of file complex_help.hpp.

ValueType

typedef qmcplusplus::QMCTraits::ValueType ValueType

Definition at line 20 of file LatticeGaussianProduct.cpp.

ValueVector

using ValueVector = OrbitalSetTraits<ValueType>::ValueVector

Definition at line 129 of file CuspCorrectionConstruction.h.

vec_t

typedef TinyVector< OHMMS_PRECISION, 3 > vec_t

Definition at line 24 of file test_CrystalLattice.cpp.

WP

typedef WalkerProperties::Indexes WP

Definition at line 34 of file ParticleSet.cpp.

Enumeration Type Documentation

anonymous enum

anonymous enum

enumeration to classify a CrystalLattice

Use std::bitset<3> for all the dimension

Enumerator
SUPERCELL_OPEN	nnn
SUPERCELL_WIRE	nnp
SUPERCELL_SLAB	npp
SUPERCELL_BULK	ppp
SOA_OFFSET	const to differentiate AoS and SoA

Definition at line 37 of file CrystalLattice.h.

{
  SUPERCELL_OPEN = 0, /*!< nnn */
  SUPERCELL_WIRE = 1, /*!< nnp */
  SUPERCELL_SLAB = 3, /*!< npp */
  SUPERCELL_BULK = 7, /*!< ppp */
  SOA_OFFSET     = 32 /*!< const to differentiate AoS and SoA */
};

anonymous enum

anonymous enum

enumeration for DTD_BConds specialization

G = general cell with image-cell checks S = special treatment of a general cell with Wigner-cell radius == Simulation cell O = orthogonal cell X = exhaustive search (reference implementation)

Enumerator
PPPG
PPPS
PPPO
PPPX
PPNG
PPNS
PPNO
PPNX

Definition at line 28 of file LatticeAnalyzer.h.

{
  PPPG = SUPERCELL_BULK,
  PPPS = SUPERCELL_BULK + 1,
  PPPO = SUPERCELL_BULK + 2,
  PPPX = SUPERCELL_BULK + 3,
  PPNG = SUPERCELL_SLAB,
  PPNS = SUPERCELL_SLAB + 1,
  PPNO = SUPERCELL_SLAB + 2,
  PPNX = SUPERCELL_SLAB + 3
};

anonymous enum

anonymous enum

Enumerator
q_n
q_l
q_m
q_s

Definition at line 39 of file OrbitalSetTraits.h.

{
  q_n = 0,
  q_l,
  q_m,
  q_s
};

anonymous enum

anonymous enum

Tmove options.

Enumerator
TMOVE_OFF
TMOVE_V0
TMOVE_V1
TMOVE_V3

Definition at line 29 of file NonLocalTOperator.h.

{
  TMOVE_OFF = 0, // no Tmove
  TMOVE_V0,      // M. Casula, PRB 74, 161102(R) (2006)
  TMOVE_V1,      // version 1, M. Casula et al., JCP 132, 154113 (2010)
  TMOVE_V3,      // an approximation to version 1 but much faster.
};

anonymous enum

anonymous enum

enumeration for EstimatorManagerBase.Options

Enumerator
COLLECT
MANAGE
RECORD
POSTIRECV
APPEND

Definition at line 46 of file EstimatorManagerBase.cpp.

{
  COLLECT = 0,
  MANAGE,
  RECORD,
  POSTIRECV,
  APPEND
};

anonymous enum

anonymous enum

enum to yes/no options saved in sParam

Enumerator
COMBOPT
USETAUOPT
MIXDMCOPT
DUMMYOPT

Definition at line 26 of file SFNBranch.cpp.

{
  COMBOPT,
  USETAUOPT,
  MIXDMCOPT,
  DUMMYOPT
};

anonymous enum

anonymous enum

enum to yes/no options saved in sParam

Enumerator
COMBOPT
USETAUOPT
MIXDMCOPT
DUMMYOPT

Definition at line 37 of file SimpleFixedNodeBranch.cpp.

{
  COMBOPT,
  USETAUOPT,
  MIXDMCOPT,
  DUMMYOPT
};

CoordsType

enum CoordsType

strong

Enumerator
POS
POS_SPIN

Definition at line 24 of file MCCoords.hpp.

{
  POS,
  POS_SPIN
};

DataLocality

enum DataLocality

strong

data locality with respect to walker buffer

Enumerator
process
rank
crowd
queue
walker

Definition at line 19 of file DataLocality.h.

{
  process = 0,
  rank,
  crowd,
  queue,
  walker
};

DetMatInvertor

enum DetMatInvertor

strong

determinant matrix inverter select

Enumerator
HOST
ACCEL

Definition at line 27 of file DiracDeterminantBase.h.

{
  HOST,
  ACCEL,
};

DMC_MPI_Timers

enum DMC_MPI_Timers

Enumerator
DMC_MPI_branch
DMC_MPI_imbalance
DMC_MPI_prebalance
DMC_MPI_copyWalkers
DMC_MPI_allreduce
DMC_MPI_loadbalance
DMC_MPI_send
DMC_MPI_recv

Definition at line 29 of file WalkerControlMPI.cpp.

{
  DMC_MPI_branch,
  DMC_MPI_imbalance,
  DMC_MPI_prebalance,
  DMC_MPI_copyWalkers,
  DMC_MPI_allreduce,
  DMC_MPI_loadbalance,
  DMC_MPI_send,
  DMC_MPI_recv,
};

DMCRefEnergyScheme

enum DMCRefEnergyScheme

strong

DMCRefEnergy schemes.

Enumerator
UNLIMITED_HISTORY
LIMITED_HISTORY

Definition at line 19 of file DMCRefEnergyScheme.h.

{
  UNLIMITED_HISTORY,
  LIMITED_HISTORY
};

DMCTimers

enum DMCTimers

Enumerator
DMC_buffer
DMC_movePbyP
DMC_hamiltonian
DMC_collectables
DMC_tmoves

Definition at line 40 of file DMCUpdatePbyP.h.

{
  DMC_buffer,
  DMC_movePbyP,
  DMC_hamiltonian,
  DMC_collectables,
  DMC_tmoves
};

DMTimers

enum DMTimers

Enumerator
DM_eval
DM_gen_samples
DM_gen_sample_basis
DM_gen_sample_ratios
DM_gen_particle_basis
DM_matrix_products
DM_accumulate

Definition at line 28 of file DensityMatrices1B.cpp.

{
  DM_eval,
  DM_gen_samples,
  DM_gen_sample_basis,
  DM_gen_sample_ratios,
  DM_gen_particle_basis,
  DM_matrix_products,
  DM_accumulate,
};

DriverDebugChecks

enum DriverDebugChecks : uint_fast8_t

strong

Enumerator
ALL_OFF
CHECKGL_AFTER_LOAD
CHECKGL_AFTER_MOVES
CHECKGL_AFTER_TMOVE

Definition at line 20 of file DriverDebugChecks.h.

                             : uint_fast8_t
{
  ALL_OFF             = 0x0,
  CHECKGL_AFTER_LOAD  = 0x1,
  CHECKGL_AFTER_MOVES = 0x2,
  CHECKGL_AFTER_TMOVE = 0x3,
};

DTModes

enum DTModes : uint_fast8_t

strong

Enumerator
ALL_OFF
NEED_FULL_TABLE_ANYTIME	whether full table needs to be ready at anytime or not during PbyP Optimization can be implemented during forward PbyP move when the full table is not needed all the time. DT consumers should know if full table is needed or not and request via addTable.
NEED_VP_FULL_TABLE_ON_HOST	For distance tables of virtual particle (VP) sets constructed based on this table, whether full table is needed on host The corresponding DT of VP need to set MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST accordingly.
NEED_TEMP_DATA_ON_HOST	whether temporary data set on the host is updated or not when a move is proposed. Considering transferring data from accelerator to host is relatively expensive, only request this when data on host is needed for unoptimized code path. This flag affects three subroutines mw_move, mw_updatePartial, mw_finalizePbyP in DistanceTable.
MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST	skip data transfer back to host after mw_evalaute full distance table. this optimization can be used for distance table consumed directly on the device without copying back to the host.
NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP	whether full table needs to be ready at anytime or not after donePbyP Optimization can be implemented during forward PbyP move when the full table is not needed all the time. DT consumers should know if full table is needed or not and request via addTable.

Definition at line 20 of file DTModes.h.

                   : uint_fast8_t
{
  ALL_OFF = 0x0,
  /** whether full table needs to be ready at anytime or not during PbyP
   * Optimization can be implemented during forward PbyP move when the full table is not needed all the time.
   * DT consumers should know if full table is needed or not and request via addTable.
   */
  NEED_FULL_TABLE_ANYTIME = 0x1,
  /** For distance tables of virtual particle (VP) sets constructed based on this table, whether full table is needed on host
   * The corresponding DT of VP need to set MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST accordingly.
   */
  NEED_VP_FULL_TABLE_ON_HOST = 0x2,
  /** whether temporary data set on the host is updated or not when a move is proposed.
   * Considering transferring data from accelerator to host is relatively expensive,
   * only request this when data on host is needed for unoptimized code path.
   * This flag affects three subroutines mw_move, mw_updatePartial, mw_finalizePbyP in DistanceTable.
   */
  NEED_TEMP_DATA_ON_HOST = 0x4,
  /** skip data transfer back to host after mw_evalaute full distance table.
   * this optimization can be used for distance table consumed directly on the device without copying back to the host.
   */
  MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST = 0x8,
  /** whether full table needs to be ready at anytime or not after donePbyP
   * Optimization can be implemented during forward PbyP move when the full table is not needed all the time.
   * DT consumers should know if full table is needed or not and request via addTable.
   */
  NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP = 0x16,
};

DynamicCoordinateKind

enum DynamicCoordinateKind

strong

enumerator for DynamicCoordinates kinds

Enumerator
DC_POS
DC_POS_OFFLOAD

Definition at line 29 of file DynamicCoordinates.h.

{
  DC_POS,         // SoA positions
  DC_POS_OFFLOAD, // SoA positions with OpenMP offload
};

Executor

enum Executor

strong

Enumerator
OPENMP

Definition at line 28 of file Info.hpp.

{
  OPENMP,
#ifdef QMC_EXP_THREADING
  STD_THREADS
#endif
};

OptimizerType

enum OptimizerType

strong

Enumerator
NONE
QUARTIC
RESCALE
LINEMIN
ONESHIFTONLY
ADAPTIVE
DESCENT
HYBRID
GRADIENT_TEST

Definition at line 17 of file OptimizerTypes.h.

{
  NONE,
  QUARTIC,
  RESCALE,
  LINEMIN,
  ONESHIFTONLY,
  ADAPTIVE,
  DESCENT,
  HYBRID,
  GRADIENT_TEST
};

PlatformKind

enum PlatformKind

strong

Enumerator
CPU
OMPTARGET
CUDA
SYCL

Definition at line 19 of file PlatformKinds.hpp.

{
  CPU,
  OMPTARGET,
  CUDA,
  SYCL
};

PosUnit

enum PosUnit

strong

enum class to assist copy and unit conversion operations on position vectors

Enumerator
Cartesian	indicates that the values are in Cartesian units
Lattice	indicates that the values are in Lattice units

Definition at line 21 of file PosUnit.h.

{
  Cartesian = 0, /*!< indicates that the values are in Cartesian units*/
  Lattice        /*!< indicates that the values are in Lattice units*/
};

PSetTimers

enum PSetTimers

Enumerator
PS_newpos
PS_donePbyP
PS_accept
PS_loadWalker
PS_update
PS_dt_move
PS_mw_copy

Definition at line 36 of file ParticleSet.cpp.

{
  PS_newpos,
  PS_donePbyP,
  PS_accept,
  PS_loadWalker,
  PS_update,
  PS_dt_move,
  PS_mw_copy
};

QMCModeEnum

enum QMCModeEnum

enum to set the bit to determine the QMC mode

Can't be a scoped enum, unsafe out in qmcplusplus scope

Enumerator
UPDATE_MODE	bit for move: walker or pbyp
MULTIPLE_MODE	bit for multple configuration
SPACEWARP_MODE	bit for space-warping
ALTERNATE_MODE	bit for performing various analysis and weird qmc methods
GPU_MODE	bit to use GPU driver
QMC_MODE_MAX

Definition at line 26 of file DriverTraits.h.

{
  UPDATE_MODE,    /**< bit for move: walker or pbyp */
  MULTIPLE_MODE,  /**< bit for multple configuration */
  SPACEWARP_MODE, /**< bit for space-warping */
  ALTERNATE_MODE, /**< bit for performing various analysis and weird qmc methods */
  GPU_MODE,       /**< bit to use GPU driver */
  QMC_MODE_MAX = 8
};

QMCRunType

enum QMCRunType

strong

enum for QMC Run Type

Enumerator
DUMMY	dummy
VMC	VMC type: vmc, vmc-ptcl, vmc-multiple, vmc-ptcl-multiple.
CSVMC
DMC	DMC type: dmc, dmc-ptcl.
RMC	RMC type: rmc, rmc-ptcl.
VMC_OPT	Optimization with vmc blocks
LINEAR_OPTIMIZE
WF_TEST
VMC_BATCH
DMC_BATCH
LINEAR_OPTIMIZE_BATCH

Definition at line 7 of file DriverTraits.h.

{
  DUMMY, /*!< dummy */
  VMC,   /**< VMC type: vmc, vmc-ptcl, vmc-multiple, vmc-ptcl-multiple */
  CSVMC,
  DMC,      /**< DMC type: dmc, dmc-ptcl*/
  RMC,      /**< RMC type: rmc, rmc-ptcl */
  VMC_OPT,  /*!< Optimization with vmc blocks */
  LINEAR_OPTIMIZE,
  WF_TEST,
  VMC_BATCH,
  DMC_BATCH,
  LINEAR_OPTIMIZE_BATCH
};

SelectorKind

enum SelectorKind

strong

Enumerator
CPU_OMPTARGET
CPU_OMPTARGET_CUDA
CPU_OMPTARGET_SYCL

Definition at line 24 of file PlatformSelector.hpp.

{
  CPU_OMPTARGET,
  CPU_OMPTARGET_CUDA,
  CPU_OMPTARGET_SYCL,
};

smoothing_functions

enum smoothing_functions

strong

Enumerator
LEKS2018
COSCOS
LINEAR

Definition at line 19 of file SmoothFunctions.hpp.

{
  LEKS2018 = 0,
  COSCOS,
  LINEAR
};

SoAFields3D

enum SoAFields3D

Enumerator
VAL
GRAD0
GRAD1
GRAD2
HESS00
HESS01
HESS02
HESS11
HESS12
HESS22
LAPL
NUM_FIELDS

Definition at line 18 of file contraction_helper.hpp.

{
  VAL = 0,
  GRAD0,
  GRAD1,
  GRAD2,
  HESS00,
  HESS01,
  HESS02,
  HESS11,
  HESS12,
  HESS22,
  LAPL,
  NUM_FIELDS
};

SODMCTimers

enum SODMCTimers

Enumerator
SODMC_buffer
SODMC_movePbyP
SODMC_hamiltonian
SODMC_collectables
SODMC_tmoves

Definition at line 37 of file SODMCUpdatePbyP.h.

{
  SODMC_buffer,
  SODMC_movePbyP,
  SODMC_hamiltonian,
  SODMC_collectables,
  SODMC_tmoves
};

TestEnum1

enum TestEnum1

strong

Enumerator
VALUE1
VALUE2

Definition at line 31 of file test_InputSection.cpp.

{
  VALUE1,
  VALUE2
};

TestEnum2

enum TestEnum2

strong

Enumerator
VALUE1
VALUE2

Definition at line 37 of file test_InputSection.cpp.

{
  VALUE1,
  VALUE2
};

TestTimer

enum TestTimer

Enumerator
MyTimer1
MyTimer2

Definition at line 390 of file test_timer.cpp.

{
  MyTimer1,
  MyTimer2,
};

timer_levels

enum timer_levels

Enumerator
timer_level_none
timer_level_coarse
timer_level_medium
timer_level_fine
num_timer_levels

Definition at line 42 of file NewTimer.h.

{
  timer_level_none, // The 'none' settting is not for individual timers.
                    // It is for setting a threshold to turn all timers off.
  timer_level_coarse,
  timer_level_medium,
  timer_level_fine,
  num_timer_levels // this is not a timer level but to count the elements in this enum
};

TimerEnum

enum TimerEnum

Enumerator
V_TIMER
VGL_TIMER
ACCEPT_TIMER
NL_TIMER
RECOMPUTE_TIMER
BUFFER_TIMER
DERIVS_TIMER
PREPAREGROUP_TIMER
TIMER_SKIP

Definition at line 31 of file TrialWaveFunction.cpp.

{
  V_TIMER = 0,
  VGL_TIMER,
  ACCEPT_TIMER,
  NL_TIMER,
  RECOMPUTE_TIMER,
  BUFFER_TIMER,
  DERIVS_TIMER,
  PREPAREGROUP_TIMER,
  TIMER_SKIP
} TimerEnum;

WC_Timers

enum WC_Timers

Enumerator
WC_branch
WC_imbalance
WC_prebalance
WC_copyWalkers
WC_recomputing
WC_allreduce
WC_loadbalance
WC_send
WC_recv

Definition at line 34 of file WalkerControl.cpp.

{
  WC_branch,
  WC_imbalance,
  WC_prebalance,
  WC_copyWalkers,
  WC_recomputing,
  WC_allreduce,
  WC_loadbalance,
  WC_send,
  WC_recv,
};

Function Documentation

abs() [1/2]

MakeReturn<UnaryNode<FnFabs, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::abs ( const Vector< T1, C1 > &  l )

inline

Definition at line 88 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), LRBreakup< BreakupBasis >::AddKToList(), EinsplineSetBuilder::AnalyzeTwists2(), BareKineticEnergy::BareKineticEnergy(), KContainer::BuildKLists(), ECPComponentBuilder::buildLocal(), OneBodyDensityMatrices::calcDensity(), OneBodyDensityMatrices::calcDensityDrift(), OneBodyDensityMatrices::calcDensityDriftWithSpin(), OneBodyDensityMatrices::calcDensityWithSpin(), LatticeAnalyzer< T, 3 >::calcSimulationCellRadius(), BsplineReader::check_twists(), GKIntegration< F, GKRule >::CheckError(), DiracDeterminantBase::checkG(), WaveFunctionTester::checkGradients(), EinsplineSetBuilder::CheckLattice(), QMCUpdateBase::checkLogAndGL(), QMCDriverNew::checkLogAndGL(), Quadrature3D< T >::CheckQuadratureRule(), Quadrature3D< T >::CheckQuadratureRuleReal(), WalkerLogCollector::collect(), ACForce::compute_regularizer_f(), QMCCostFunctionBase::computedCost(), DescentEngine::computeFinalizationUncertainties(), FiniteDifference::computeFiniteDiffRichardson(), QMCCostFunction::correlatedSampling(), QMCCostFunctionBatched::correlatedSampling(), CoulombPBCAA::CoulombPBCAA(), SPOSetInfo::count_degeneracies(), SlaterDetBuilder::createMSDFast(), QMCGaussianParserBase::createMultiDeterminantSet(), FreeOrbitalBuilder::createSPOSetFromXML(), ECPComponentBuilder::createVrWithBasisGroup(), DensityMatrices1B::density_drift(), DensityMatrices1B::density_only(), RPABFeeBreakup< T >::Dlindhard(), RPABFeeBreakup< T >::Dlindhardp(), kSpaceJastrow::Equivalent(), EwaldHandlerQuasi2D::evaluate_slab(), LocalECPotential::evaluate_sp(), BareKineticEnergy::evaluate_sp(), CoulombPBCAB::evaluate_sp(), CoulombPBCAA::evaluate_sp(), CoulombPotential< T >::evaluate_spAA(), CoulombPotential< T >::evaluate_spAB(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateAll(), PolynomialFunctor3D::evaluateDerivatives(), NonLocalECPotential::evaluateImpl(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), NonLocalECPComponent::evaluateOneWithForces(), SoaSphericalTensor< ST >::evaluateVGL_impl(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateWithHessian(), evalX(), qmcplusplus::ewaldref::ewaldEnergy(), qmcplusplus::ewaldref::ewaldSum(), QMCMain::executeCMCSection(), RadialOrbitalSetBuilder< COT >::find_cutoff(), find_minimum(), generateCuspInfo(), GamesAsciiParser::getCSF(), WalkerReconfiguration::getIndexPermutation(), GamesAsciiParser::getORMAS(), getScore(), GKIntegration< F, GKRule >::GKGeneral(), QMCCostFunction::GradCost(), QMCCostFunctionBatched::GradCost(), qmcplusplus::ewaldref::gridSum(), CenterGrid::Init(), MPC::init_f_G(), MPC::init_gvecs(), CoulombPBCAB::initBreakup(), SpaceGrid::initialize_rectilinear(), InitMolecularSystem::initWithVolume(), GKIntegration< F, GKRule >::Integrate(), QMCFixedSampleLinearOptimizeBatched::is_best_cost(), LatticeAnalyzer< T, 3 >::isDiagonalOnly(), LatticeAnalyzer< T, 2 >::isDiagonalOnly(), ChannelPotential::jl(), LegendrePlm(), LCAOrbitalBuilder::LoadFullCoefsFromH5(), qmcplusplus::ewaldref::madelungSum(), mag(), DensityMatrices1B::match(), NonLocalECPotential::mw_evaluateImpl(), SPOSetInputInfo::occupy_energies(), QMCFixedSampleLinearOptimizeBatched::one_shift_run(), operator!=(), EnergyOrder::operator()(), FnFabs::operator()(), kSpaceJastrow::operator()(), KPoint::operator<(), KPoint::operator==(), operator==(), operator==(), CrystalLattice< ST, 3 >::outOfBound(), GaussianFCHKParser::parse(), ECPComponentBuilder::parseCasino(), parseGridInput(), lup::permute_max_diagonal(), PolynomialFunctor3D::PolynomialFunctor3D(), QMCFixedSampleLinearOptimizeBatched::previous_linear_methods_run(), LCAOrbitalBuilder::putPBCFromH5(), Quadrature3D< T >::Quadrature3D(), QuinticSplineSolve(), SkParserScalarDat::read_sk_file(), SlaterDetBuilder::readDetList(), SlaterDetBuilder::readDetListH5(), EinsplineSetBuilder::ReadGvectors_ESHDF(), SplineSetReader< typename SA::SplineBase >::readOneOrbitalCoefs(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), WalkerReconfigurationMPI::recvWalkers(), CrystalLattice< ST, 3 >::reset(), PolynomialFunctor3D::reset_gamma(), PolynomialFunctor3D::resize(), CenterGrid::ReverseMap(), QMCFixedSampleLinearOptimize::run(), GradientTest::run(), WaveFunctionTester::runBasicTest(), WalkerReconfigurationMPI::sendWalkers(), SimCellRad(), NESpaceGrid< REAL >::someMoreAxisGridStuff(), WalkerReconfigurationMPI::swapWalkers(), TEST_CASE(), SHOSet::test_derivatives(), SHOSet::test_overlap(), DensityMatrices1B::test_overlap(), BackflowTransformation::testDeriv(), DiracDeterminantWithBackflow::testDerivFjj(), OneBodyDensityMatricesTests< T >::testGenerateSamplesForSpinor(), DiracDeterminantWithBackflow::testGGG(), testJastrow(), PWBasis::trimforecut(), EinsplineSetBuilder::TwistPair(), DescentEngine::updateParameters(), EnergyDensityEstimator::write_nonzero_domains(), and OrbitalImages::write_orbital_xsf().

{
  using Tree_t = UnaryNode<FnFabs, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

abs() [2/2]

MakeReturn<UnaryNode<FnFabs, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::abs ( const Expression< T1 > &  l )

inline

Definition at line 1435 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnFabs, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

accum_constant()

RealType qmcplusplus::accum_constant ( CombinedTraceSample< TraceReal > *  etrace, RealType  weight = 1.0  )

inline

Definition at line 1091 of file DensityMatrices1B.cpp.

References CombinedTraceSample< T >::combine(), TraceSample< T >::sample, and Vector< T, Alloc >::size().

Referenced by DensityMatrices1B::get_energies().

{
  RealType E = 0.0;
  if (etrace)
  {
    etrace->combine();
    for (int p = 0; p < etrace->sample.size(); ++p)
      E += etrace->sample[p];
  }
  return weight * E;
}

accum_sample() [1/2]

void qmcplusplus::accum_sample ( std::vector< Value_t > &  E_samp, CombinedTraceSample< T > *  etrace, RealType  weight = 1.0  )

inline

Definition at line 1104 of file DensityMatrices1B.cpp.

References CombinedTraceSample< T >::combine(), TraceSample< T >::sample, and Vector< T, Alloc >::size().

Referenced by DensityMatrices1B::get_energies().

{
  if (etrace)
  {
    etrace->combine();
    for (int p = 0; p < etrace->sample.size(); ++p)
      E_samp[p] += weight * etrace->sample[p];
  }
}

accum_sample() [2/2]

void qmcplusplus::accum_sample ( std::vector< Value_t > &  E_samp, TraceSample< T > *  etrace, RealType  weight = 1.0  )

inline

Definition at line 1115 of file DensityMatrices1B.cpp.

References if(), real(), TraceSample< T >::sample, and Vector< T, Alloc >::size().

{
#ifdef QMC_COMPLEX
  if (etrace)
    for (int p = 0; p < etrace->sample.size(); ++p)
      E_samp[p] += weight * etrace->sample[p];
#else
  if (etrace)
    for (int p = 0; p < etrace->sample.size(); ++p)
      E_samp[p] += weight * real(etrace->sample[p]);
#endif
}

accumulate_elements()

void qmcplusplus::accumulate_elements ( IT1  first, IT1  last, IT2  res  )

inline

Definition at line 34 of file IteratorUtility.h.

Referenced by SkEstimator::evaluate(), and SkAllEstimator::evaluate().

{
  while (first != last)
    *res++ += *first++;
}

accumulateFromPsets()

void qmcplusplus::accumulateFromPsets	(	int	ncrowds,
		SpinDensityNew &	sdn,
		UPtrVector< OperatorEstBase > &	crowd_sdns
	)

Definition at line 51 of file test_SpinDensityNew.cpp.

References SpinDensityNew::accumulate(), pset, sdn, SpinDensityNew::spawnCrowdClone(), and qmcplusplus::hdf::walkers.

{
  const SimulationCell simulation_cell;
  for (int iops = 0; iops < ncrowds; ++iops)
  {
    std::vector<OperatorEstBase::MCPWalker> walkers;
    int nwalkers = 4;
    for (int iw = 0; iw < nwalkers; ++iw)
      walkers.emplace_back(2);

    std::vector<ParticleSet> psets;

    crowd_sdns.emplace_back(sdn.spawnCrowdClone());
    SpinDensityNew& crowd_sdn = dynamic_cast<SpinDensityNew&>(*(crowd_sdns.back()));

    for (int iw = 0; iw < nwalkers; ++iw)
    {
      psets.emplace_back(simulation_cell);
      ParticleSet& pset = psets.back();
      pset.create({2});
      pset.R[0] = ParticleSet::PosType(0.00000000, 0.00000000, 0.00000000);
      pset.R[1] = ParticleSet::PosType(0.68658058, 0.68658058, 0.68658058);
    }

    std::vector<TrialWaveFunction> wfns;
    std::vector<QMCHamiltonian> hams;

    auto ref_walkers = makeRefVector<OperatorEstBase::MCPWalker>(walkers);
    auto ref_psets   = makeRefVector<ParticleSet>(psets);
    auto ref_wfns    = makeRefVector<TrialWaveFunction>(wfns);
    auto ref_hams    = makeRefVector<QMCHamiltonian>(hams);

    FakeRandom<OHMMS_PRECISION_FULL> rng;

    crowd_sdn.accumulate(ref_walkers, ref_psets, ref_wfns, ref_hams, rng);
  }
}

acos() [1/2]

MakeReturn<UnaryNode<FnArcCos, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::acos ( const Vector< T1, C1 > &  l )

inline

Definition at line 32 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by NESpaceGrid< REAL >::accumulate(), LatticeAnalyzer< T, 2 >::calcSimulationCellRadius(), LatticeAnalyzer< T, 3 >::calcSolidAngles(), LatticeAnalyzer< T, 2 >::calcSolidAngles(), cart2sph(), SpaceGrid::check_grid(), NESpaceGrid< REAL >::check_grid(), CubicFormula(), derivYlmSpherical(), SpaceGrid::evaluate(), FnArcCos::operator()(), and Quadrature3D< T >::Quadrature3D().

{
  using Tree_t = UnaryNode<FnArcCos, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

acos() [2/2]

MakeReturn<UnaryNode<FnArcCos, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::acos ( const Expression< T1 > &  l )

inline

Definition at line 1379 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnArcCos, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

addProperty() [1/6]

oh qmcplusplus::addProperty	(	propertyFloat	,
		"propertyFloat"	,
		hFile
	)

addProperty() [2/6]

oh qmcplusplus::addProperty	(	propertyTensor	,
		"propertyTensor"	,
		hFile
	)

addProperty() [3/6]

oh qmcplusplus::addProperty	(	propertyMatrix	,
		"propertyMatrix"	,
		hFile
	)

addProperty() [4/6]

oh qmcplusplus::addProperty	(	propertyTensor	,
		"propertyTinyVector"	,
		hFile
	)

addProperty() [5/6]

oh qmcplusplus::addProperty	(	propertyVector	,
		"propertyVector"	,
		hFile
	)

addProperty() [6/6]

oh qmcplusplus::addProperty	(	propertyVectorTinyVector	,
		"propertyVectorTinyVector"	,
		hFile
	)

app_debug_stream()

std::ostream& qmcplusplus::app_debug_stream ( )

inline

Definition at line 71 of file OutputManager.h.

References InfoStream::getStream(), and infoDebug.

Referenced by ResourceCollection::addResource(), VMCBatched::run(), and DMCBatched::run().

{ return infoDebug.getStream(); }

app_error()

std::ostream& qmcplusplus::app_error ( )

inline

Definition at line 67 of file OutputManager.h.

References InfoStream::getStream(), and infoError.

Referenced by PWOrbitalSet::addVector(), PWRealOrbitalSet::addVector(), EinsplineSetBuilder::AnalyzeTwists2(), WalkerControlBase::applyNmaxNmin(), JastrowBuilder::build_eeI(), LatticeGaussianProductBuilder::buildComponent(), ExampleHeBuilder::buildComponent(), kSpaceJastrowBuilder::buildComponent(), RadialJastrowBuilder::buildComponent(), ECPComponentBuilder::buildL2(), ECPComponentBuilder::buildSemiLocalAndLocal(), EinsplineSetBuilder::CheckLattice(), Quadrature3D< T >::CheckQuadratureRule(), Quadrature3D< T >::CheckQuadratureRuleReal(), OneDimGridFactory::createGrid(), PWOrbitalSetBuilder::createPW(), PWOrbitalSetBuilder::createPWBasis(), WalkerControlMPI::determineNewWalkerPopulation(), WalkerControl::determineNewWalkerPopulation(), ReportEngine::error(), QMCMain::execute(), ExpFitClass< M >::Fit(), ExpFitClass< M >::FitCusp(), PWOrbitalSetBuilder::getH5(), XMLParticleParser::getPtclAttrib(), RadialJastrowBuilder::guardAgainstOBC(), RadialJastrowBuilder::guardAgainstPBC(), CSUpdateBase::initCSWalkers(), HybridRepSetReader< SA >::initialize_hybridrep_atomic_centers(), main(), EinsplineSetBuilder::OccupyBands(), ECPComponentBuilder::parseCasino(), PolynomialFunctor3D::PolynomialFunctor3D(), QMCAppBase::pushDocument(), HDFWalkerInput_0_4::put(), HDFWalkerInput_0_4::read_hdf5(), HDFWalkerInput_0_4::read_hdf5_scatter(), HDFWalkerInput_0_4::read_phdf5(), EinsplineSetBuilder::ReadOrbitalInfo(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), PolynomialFunctor3D::reset_gamma(), MCWalkerConfiguration::resetWalkerProperty(), BasisSetBase< T >::resize(), WalkerControlMPI::swapWalkersSimple(), TEST_CASE(), ECPotentialBuilder::useSimpleTableFormat(), and ECPotentialBuilder::useXmlFormat().

{ return infoError.getStream() << "ERROR "; }

app_log()

std::ostream& qmcplusplus::app_log ( )

inline

Definition at line 65 of file OutputManager.h.

References InfoStream::getStream(), and infoLog.

Referenced by NESpaceGrid< REAL >::accumulate(), EstimatorManagerBase::add(), CoulombPBCAB::add(), TrialWaveFunction::addComponent(), HamiltonianFactory::addCoulombPotential(), WaveFunctionPool::addFactory(), HamiltonianFactory::addForceHam(), Backflow_eI_spin< FT >::addFunc(), RadialOrbitalSetBuilder< COT >::addGridH5(), EstimatorManagerNew::addMainEstimator(), ForwardWalking::addObservables(), QMCHamiltonian::addObservables(), BackflowBuilder::addOneBody(), SymmetryGroup::addOperator(), QMCHamiltonian::addOperator(), QMCHamiltonian::addOperatorType(), BackflowBuilder::addRPA(), ParticleSet::addTable(), BackflowBuilder::addTwoBody(), QMCDriver::addWalkers(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), EinsplineSetBuilder::AnalyzeTwists2(), SPOSet::basic_report(), SimpleFixedNodeBranch::branch(), TraceManager::buffer_sample(), HamiltonianFactory::build(), BackflowBuilder::buildBackflowTransformation(), SymmetryBuilder::buildByHand(), AGPDeterminantBuilder::buildComponent(), kSpaceJastrowBuilder::buildComponent(), SlaterDetBuilder::buildComponent(), JastrowBuilder::buildkSpace(), ECPComponentBuilder::buildL2(), ECPComponentBuilder::buildLocal(), RotatedSPOs::buildOptVariables(), RPAJastrow::buildOrbital(), ECPComponentBuilder::buildSemiLocalAndLocal(), ECPComponentBuilder::buildSO(), WaveFunctionFactory::buildTWF(), TraceManager::check_clones(), JeeIOrbitalSoA< FT >::check_complete(), SpaceGrid::check_grid(), NESpaceGrid< REAL >::check_grid(), BsplineReader::check_twists(), WalkerLogCollector::checkBuffers(), WalkerLogManager::checkCollectors(), QMCCostFunction::checkConfigurations(), QMCCostFunctionBatched::checkConfigurations(), TraceSamples< std::complex< TraceReal > >::checkout_array(), SimpleFixedNodeBranch::checkParameters(), MagnetizationDensityInput::MagnetizationDensityInputSection::checkParticularValidity(), PWParameterSet::checkVersion(), TraceManager::close_file(), WalkerLogManager::closeFile(), WalkerLogManager::closeHDFFile(), SimpleFixedNodeBranch::collect(), TraceBuffer< TraceInt >::collect_sample(), DensityMatrices1B::compare(), DescentEngine::computeFinalizationUncertainties(), CoulombPBCAA::CoulombPBCAA(), CoulombPBCAB::CoulombPBCAB(), HybridRepSetReader< SA >::create_atomic_centers_Gspace(), SplineC2R< ST >::create_spline(), SplineR2R< ST >::create_spline(), SplineC2C< ST >::create_spline(), SplineC2COMPTarget< ST >::create_spline(), SplineC2ROMPTarget< ST >::create_spline(), HybridRepSetReader< SA >::create_spline_set(), SplineSetReader< typename SA::SplineBase >::create_spline_set(), AGPDeterminantBuilder::createAGP(), AOBasisBuilder< COT >::createAOSet(), AOBasisBuilder< COT >::createAOSetH5(), LCAOrbitalBuilder::createBasisSetH5(), CountingJastrowBuilder::createCJ(), MultiDiracDeterminant::createDetData(), ECPComponentBuilder::createGrid(), RadialJastrowBuilder::createJ1(), SlaterDetBuilder::createMSDFast(), QMCGaussianParserBase::createMultiDeterminantSetFromH5(), PWOrbitalSetBuilder::createPW(), PWOrbitalSetBuilder::createPWBasis(), QMCDriverFactory::createQMCDriver(), ParticleSet::createSK(), SplineSetReader< typename SA::SplineBase >::createSplineDataSpaceLookforDumpFile(), SHOSetBuilder::createSPOSet(), SPOSetBuilder::createSPOSet(), SPOSetBuilderFactory::createSPOSetBuilder(), FreeOrbitalBuilder::createSPOSetFromXML(), LCAOrbitalBuilder::createSPOSetFromXML(), LCAOSpinorBuilder::createSPOSetFromXML(), SHOSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), ECPComponentBuilder::createVrWithBasisGroup(), createWalkerController(), ECPComponentBuilder::doBreakUp(), QMCGaussianParserBase::dump(), VMCBatched::enable_sample_collection(), EstimatorManagerBaseTest::EstimatorManagerBaseTest(), EstimatorManagerNew::EstimatorManagerNew(), EstimatorManagerNewTest::EstimatorManagerNewTest(), CoulombPBCAB::evalConsts(), StressPBC::evalConsts_AA(), EnergyDensityEstimator::evaluate(), LatticeDeviationEstimator::evaluate(), SpaceGrid::evaluate(), OrbitalImages::evaluate(), SHOSet::evaluate_check(), DensityMatrices1B::evaluate_matrix(), LocalECPotential::evaluate_sp(), BareKineticEnergy::evaluate_sp(), CoulombPBCAB::evaluate_sp(), CoulombPBCAA::evaluate_sp(), CoulombPotential< T >::evaluate_spAA(), CoulombPotential< T >::evaluate_spAB(), CountingJastrow< RegionType >::evaluateDerivatives(), CountingJastrow< RegionType >::evaluateExponents(), CountingJastrow< RegionType >::evaluateExponents_print(), NonLocalECPotential::evaluateImpl(), CountingJastrow< RegionType >::evaluateTempExponents(), CountingJastrow< RegionType >::evaluateTempExponents_print(), EwaldHandler2D::EwaldHandler2D(), EwaldHandlerQuasi2D::EwaldHandlerQuasi2D(), QMCMain::execute(), QMCMain::executeCMCSection(), QMCMain::executeDebugSection(), QMCMain::executeLoop(), AOBasisBuilder< COT >::expandYlm(), EwaldHandler3D::fillFk(), RadialOrbitalSetBuilder< COT >::finalize(), QMCDriverNew::finalize(), SimpleFixedNodeBranch::finalize(), TraceManager::finalize_traces(), KContainer::findApproxMMax(), QMCFixedSampleLinearOptimize::finish(), ForceChiesaPBCAA::ForceChiesaPBCAA(), DensityMatrices1B::generate_density_samples(), DensityMatrices1B::generate_samples(), generateCuspInfo(), OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), QMCFixedSampleLinearOptimizeBatched::generateSamples(), OneBodyDensityMatrices::generateSamples(), QMCFixedSampleLinearOptimize::generateSamples(), SkAllEstimator::get(), EnergyDensityEstimator::get_particleset(), QMCCostFunction::getConfigurations(), QMCCostFunctionBatched::getConfigurations(), LRCoulombSingleton::getDerivHandler(), LRCoulombSingleton::getHandler(), LinearMethod::getLowestEigenvector(), MPC::init_f_G(), OutputMatrix::init_file(), MPC::init_gvecs(), MPC::init_spline(), MPC::initBreakup(), EwaldHandler3D::initBreakup(), QMCFiniteSize::initBreakup(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRRPAHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRHandlerTemp< Func, BreakupBasis >::InitBreakup(), CoulombPBCAA::initBreakup(), CoulombPBCAB::initBreakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::InitBreakup(), CSUpdateBase::initCSWalkersForPbyP(), BsplineFunctor< REAL >::initialize(), HybridRepSetReader< SA >::initialize_hybrid_pio_gather(), HybridRepSetReader< SA >::initialize_hybridrep_atomic_centers(), SpaceGrid::initialize_rectilinear(), SplineSetReader< typename SA::SplineBase >::initialize_spline_pio_gather(), QMCHamiltonian::initialize_traces(), TraceManager::initialize_traces(), SpaceGrid::initialize_voronoi(), TimerManager< qmcplusplus::TimerType< CLOCK > >::initializeTimer(), SFNBranch::initParam(), SimpleFixedNodeBranch::initReptile(), RadialJastrowBuilder::initTwoBodyFunctor(), ForceBase::initVarReduction(), SimpleFixedNodeBranch::initWalkerController(), QMCUpdateBase::initWalkersForPbyP(), InitMolecularSystem::initWithVolume(), QMCCostFunctionBase::isEffectiveWeightValid(), kSpaceJastrow::kSpaceJastrow(), LatticeDeviationEstimator::LatticeDeviationEstimator(), LCAOrbitalBuilder::loadBasisSetFromH5(), LCAOrbitalBuilder::loadBasisSetFromXML(), LCAOSpinorBuilder::loadMO(), LCAOrbitalBuilder::loadMO(), RotatedSPOs::log_antisym_matrix(), main(), TraceManager::make_combined_trace(), EnergyDensityEstimator::makeClone(), TraceManager::makeClone(), CloneManager::makeClones(), WalkerLogManager::makeCollector(), BackflowBuilder::makeLongRange_twoBody(), RPAJastrow::makeShortRange(), BackflowBuilder::makeShortRange_twoBody(), QMCDriverNew::measureImbalance(), MomentumDistribution::MomentumDistribution(), EinsplineSetBuilder::OccupyBands(), EinsplineSetBuilder::OccupyBands_ESHDF(), QMCFixedSampleLinearOptimizeBatched::one_shift_run(), TraceManager::open_file(), TraceManager::open_hdf_file(), WalkerLogManager::openFile(), WalkerLogManager::openHDFFile(), operator<<(), ci_configuration::operator==(), PairCorrEstimator::PairCorrEstimator(), parse_pbc_fcc_lattice(), parse_pbc_lattice(), ECPComponentBuilder::parseCasino(), DriftModifierUNR::parseXML(), QMCFixedSampleLinearOptimizeBatched::previous_linear_methods_run(), TimerManager< qmcplusplus::TimerType< CLOCK > >::print(), QMCFixedSampleLinearOptimizeBatched::print_cost_summary(), QMCFixedSampleLinearOptimizeBatched::print_cost_summary_header(), TimerManager< qmcplusplus::TimerType< CLOCK > >::print_flat(), QMCState::print_memory_change(), TimerManager< qmcplusplus::TimerType< CLOCK > >::print_stack(), WaveFunctionTester::printEloc(), QMCCostFunctionBase::printEstimates(), QMCFiniteSize::printSkRawSphAvg(), QMCFiniteSize::printSkSplineSphAvg(), Reptile::printState(), SFNBranch::printStatus(), QMCFixedSampleLinearOptimizeBatched::process(), VMCBatched::process(), DMCBatched::process(), QMCDriver::process(), QMCFixedSampleLinearOptimize::processOptXML(), QMCFixedSampleLinearOptimizeBatched::processOptXML(), QMCMain::processPWH(), HybridEngine::processXML(), DescentEngine::processXML(), LatticeParser::put(), ReferencePoints::put(), VMC::put(), GridExternalPotential::put(), SkPot::put(), InitMolecularSystem::put(), ACForce::put(), EnergyDensityEstimator::put(), CSVMC::put(), RPAJastrow::put(), SkAllEstimator::put(), SpaceGrid::put(), RMCUpdateAllWithDrift::put(), RMCUpdatePbyPWithDrift::put(), NonLocalTOperator::put(), ECPotentialBuilder::put(), RandomNumberControl::put(), ECPComponentBuilder::put(), SPOSetScanner::put(), QMCFixedSampleLinearOptimize::put(), ForceCeperley::put(), WalkerControl::put(), QMCCostFunctionBase::put(), MPC::put(), EstimatorManagerNew::put(), StressPBC::put(), ForceChiesaPBCAA::put(), EstimatorManagerBase::put(), WalkerControlBase::put(), OrbitalImages::put(), PadeFunctor< T >::put(), CountingGaussian::put(), BsplineFunctor< REAL >::put(), Pade2ndOrderFunctor< T >::put(), PadeTwo2ndOrderFunctor< T >::put(), PolynomialFunctor3D::put(), TraceManager::put(), SlaterDetBuilder::putDeterminant(), AOBasisBuilder< COT >::putH5(), eeI_JastrowBuilder::putkids(), LCAOrbitalBuilder::putPBCFromH5(), QMCDriver::putQMCInfo(), MomentumEstimator::putSpecial(), ForwardWalking::putSpecial(), QMCCostFunction::QMCCostFunction(), QMCCostFunctionBatched::QMCCostFunctionBatched(), QMCFiniteSize::QMCFiniteSize(), QMCFixedSampleLinearOptimize::QMCFixedSampleLinearOptimize(), QMCFixedSampleLinearOptimizeBatched::QMCFixedSampleLinearOptimizeBatched(), QMCMain::QMCMain(), HybridEngine::queryStore(), ParticleSetPool::randomize(), ParticleSet::randomizeFromSource(), SimpleFixedNodeBranch::read(), HDFWalkerInput_0_4::read_hdf5(), RandomNumberControl::read_parallel(), HDFWalkerInput_0_4::read_phdf5(), RandomNumberControl::read_rank_0(), PWBasis::readbasis(), SlaterDetBuilder::readCoeffs(), readCuspInfo(), SlaterDetBuilder::readDetList(), SlaterDetBuilder::readDetListH5(), EinsplineSetBuilder::ReadGvectors_ESHDF(), EinsplineSetBuilder::ReadOrbitalInfo(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), ParticleSetPool::readSimulationCellXML(), VMCDriverInput::readXML(), XMLParticleParser::readXML(), CompositeSPOSet::report(), SHOSetBuilder::report(), PairCorrEstimator::report(), SPOInfo::report(), FreeOrbital::report(), StaticStructureFactor::report(), SPOSetInfo::report(), SpinDensity::report(), SPOSetInputInfo::report(), SHOSet::report(), SpinDensityNew::report(), DensityMatrices1B::report(), InputSection::report(), OrbitalImages::report(), TraceRequest::report(), CountingGaussian::reportStatus(), ParticleSet::reset(), TraceManager::reset_buffers(), WalkerLogCollector::resetBuffers(), ParticleSet::resetGroups(), SimulationCell::resetLRBox(), VMC::resetRun(), CSVMC::resetRun(), RMC::resetRun(), SimpleFixedNodeBranch::resetRun(), DMC::resetUpdateEngines(), MCWalkerConfiguration::resetWalkerProperty(), AGPDeterminant::resize(), PWOrbitalSet::resize(), PWRealOrbitalSet::resize(), DensityEstimator::resize(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::resizeStorage(), VMC::run(), RMC::run(), DMC::run(), CSVMC::run(), QMCFixedSampleLinearOptimize::run(), WaveFunctionTester::run(), GradientTest::run(), QMCFixedSampleLinearOptimizeBatched::run(), VMCBatched::run(), DMCBatched::run(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runNodePlot(), QMCMain::runQMC(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runRatioV(), WaveFunctionTester::runZeroVarianceTest(), DescentEngine::sample_finish(), saveCusp(), QMCAppBase::saveXml(), TraceSamples< std::complex< TraceReal > >::screen_writes(), BandInfoGroup::selectBands(), LinearMethod::selectEigenvalue(), EinsplineSetBuilder::set_metadata(), BsplineReader::setCommon(), ECPComponentBuilder::SetQuadratureRule(), QMCDriver::setStatus(), QMCDriverNew::setStatus(), LRBreakup< BreakupBasis >::SetupKVecs(), DescentEngine::setupUpdate(), QMCDriver::setWalkerOffsets(), SHOState::sho_report(), SHOSetBuilder::SHOSetBuilder(), NESpaceGrid< REAL >::someMoreAxisGridStuff(), SpeciesKineticEnergy::SpeciesKineticEnergy(), QMCFixedSampleLinearOptimizeBatched::start(), WalkerLogCollector::startBlock(), TraceManager::startBlock(), WalkerLogManager::startRun(), TraceManager::startRun(), TraceManager::stopBlock(), WalkerLogManager::stopRun(), TraceManager::stopRun(), DescentEngine::storeVectors(), StressPBC::StressPBC(), StructFact::StructFact(), QMCFiniteSize::summary(), SYCLDeviceManager::SYCLDeviceManager(), RandomNumberControl::test(), SpinDensity::test(), TraceBuffer< TraceInt >::test_buffer_collect(), TraceBuffer< TraceInt >::test_buffer_write(), TEST_CASE(), SHOSet::test_derivatives(), DensityMatrices1B::test_derivatives(), test_DiracDeterminant_delayed_update(), test_DiracDeterminant_second(), test_DiracDeterminantBatched_delayed_update(), test_DiracDeterminantBatched_second(), SpinDensity::test_evaluate(), test_J3_polynomial3D(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), test_lcao_spinor(), test_lcao_spinor_excited(), test_lcao_spinor_ion_derivs(), test_LiH_msd(), SHOSet::test_overlap(), DensityMatrices1B::test_overlap(), BackflowTransformation::testDeriv(), DiracDeterminantWithBackflow::testDerivFjj(), SlaterDetWithBackflow::testDerivGL(), DiracDeterminantWithBackflow::testDerivLi(), DiracDeterminantWithBackflow::testGG(), DiracDeterminantWithBackflow::testGGG(), BackflowTransformation::testPbyP(), testTrialWaveFunction_diamondC_2x1x1(), PWBasis::trimforecut(), KContainer::updateKLists(), SFNBranch::updateParamAfterPopControl(), DescentEngine::updateParameters(), TraceSamples< std::complex< TraceReal > >::user_report(), TraceManager::user_report(), ECPotentialBuilder::useSimpleTableFormat(), ECPotentialBuilder::useXmlFormat(), QMCFiniteSize::validateXML(), QMCMain::validateXML(), QMCFixedSampleLinearOptimize::ValidCostFunction(), QMCFixedSampleLinearOptimizeBatched::ValidCostFunction(), WalkerLogManager::WalkerLogManager(), WaveFunctionTester::WaveFunctionTester(), TraceManager::write_buffers(), TraceManager::write_buffers_hdf(), EnergyDensityEstimator::write_Collectables(), EnergyDensityEstimator::write_EDValues(), TraceBuffer< TraceInt >::write_hdf(), EnergyDensityEstimator::write_nonzero_domains(), OrbitalImages::write_orbital_xsf(), TraceRequest::write_selected(), TraceSample< TraceReal >::write_summary(), TraceSamples< std::complex< TraceReal > >::write_summary(), TraceBuffer< TraceInt >::write_summary(), TraceManager::write_summary(), CombinedTraceSample< TraceReal >::write_summary_combined(), WalkerLogManager::writeBuffers(), WalkerLogManager::writeBuffersHDF(), and WalkerLogBuffer< WLog::Real >::writeSummary().

{ return infoLog.getStream(); }

app_summary()

std::ostream& qmcplusplus::app_summary ( )

inline

Definition at line 63 of file OutputManager.h.

References InfoStream::getStream(), and infoSummary.

Referenced by HamiltonianFactory::addCoulombPotential(), HamiltonianFactory::addMPCPotential(), HamiltonianFactory::addPseudoPotential(), HamiltonianFactory::build(), JastrowBuilder::buildComponent(), RadialJastrowBuilder::buildComponent(), SlaterDetBuilder::buildComponent(), SPOSetBuilderFactory::buildSPOSetCollection(), WaveFunctionFactory::buildTWF(), DMCFactoryNew::create(), VMCFactoryNew::create(), createBsplineComplex(), createBsplineReal(), RadialJastrowBuilder::createJ1(), RadialJastrowBuilder::createJ2(), SPOSetBuilder::createSPOSet(), LCAOrbitalBuilder::createSPOSetFromXML(), QMCDriverNew::initializeQMC(), QMCAppBase::parse(), LatticeParser::put(), ParticleSetPool::put(), RandomNumberControl::put(), BsplineFunctor< REAL >::put(), ShortRangeCuspFunctor< T >::put(), PolynomialFunctor3D::put(), SlaterDetBuilder::putDeterminant(), QMCMain::QMCMain(), QMCWFOptLinearFactoryNew(), ParticleSetPool::readSimulationCellXML(), DMCDriverInput::readXML(), QMCDriverInput::readXML(), EstimatorManagerInput::readXML(), SimulationCell::resetLRBox(), VMCBatched::run(), DMCBatched::run(), TEST_CASE(), and QMCMain::validateXML().

{ return infoSummary.getStream(); }

app_warning()

std::ostream& qmcplusplus::app_warning ( )

inline

Definition at line 69 of file OutputManager.h.

References InfoStream::getStream(), and infoLog.

Referenced by CloneManager::acceptRatio(), QMCHamiltonian::addOperator(), HamiltonianFactory::addPseudoPotential(), QMCDriverNew::adjustGlobalWalkerCount(), EinsplineSetBuilder::AnalyzeTwists2(), WalkerControlBase::applyNmaxNmin(), LatticeGaussianProductBuilder::buildComponent(), kSpaceJastrowBuilder::buildComponent(), SlaterDetBuilder::buildComponent(), JastrowBuilder::buildkSpace(), ECPComponentBuilder::buildSemiLocalAndLocal(), TwoBodyJastrow< FT >::checkSanity(), J1OrbitalSoA< FT >::checkSanity(), checkTagStatus(), SlaterDetBuilder::createMSDFast(), PWOrbitalSetBuilder::createPW(), QMCDriverFactory::createQMCDriver(), QMCDriverNew::createRngsStepContexts(), SPOSetBuilder::createSPOSet(), LCAOrbitalBuilder::createSPOSetFromXML(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), CUDADeviceManager::CUDADeviceManager(), WalkerConfigurations::destroyWalkers(), DeviceManager::DeviceManager(), QMCDriverNew::endBlock(), QMCMain::executeLoop(), LCAOrbitalBuilder::LCAOrbitalBuilder(), LCAOrbitalBuilder::loadBasisSetFromXML(), RealSpacePositionsOMPTarget::mw_acceptParticlePos(), OMPDeviceManager::OMPDeviceManager(), LCAOHDFParser::parse(), TimerManager< qmcplusplus::TimerType< CLOCK > >::print_stack(), QMCFixedSampleLinearOptimizeBatched::process(), ParticleSetPool::put(), QMCFixedSampleLinearOptimize::put(), QMCCostFunctionBase::put(), SlaterDetBuilder::putDeterminant(), QMCDriver::putQMCInfo(), RotatedSPOs::readVariationalParameters(), EstimatorManagerInput::readXML(), MCWalkerConfiguration::resize(), kSpaceJastrow::setCoefficients(), MCPopulation::spawnWalker(), SYCLDeviceManager::SYCLDeviceManager(), ECPotentialBuilder::useXmlFormat(), and QMCMain::validateXML().

{ return infoLog.getStream() << "WARNING "; }

applyCuspCorrection()

void applyCuspCorrection	(	const Matrix< CuspCorrectionParameters > &	info,
		ParticleSet &	targetPtcl,
		ParticleSet &	sourcePtcl,
		LCAOrbitalSet &	lcao,
		SoaCuspCorrection &	cusp,
		const std::string &	id
	)

Definition at line 568 of file CuspCorrectionConstruction.cpp.

References SoaCuspCorrection::add(), LCAOrbitalSet::C, Matrix< T, Alloc >::cols(), computeRadialPhiBar(), createGlobalTimer(), SPOSet::getOrbitalSetSize(), OutputManagerClass::isDebugActive(), LCAOrbitalSet::isIdentity(), LCAOrbitalSet::isOMPoffload(), LCAOrbitalSet::myBasisSet, outputManager, removeSTypeOrbitals(), Vector< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), Vector< T, Alloc >::size(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::spline(), splitPhiEta(), and timer_level_medium.

Referenced by LCAOrbitalBuilder::createSPOSetFromXML().

{
  const int num_centers      = info.rows();
  const int orbital_set_size = info.cols();
  using RealType             = QMCTraits::RealType;

  NewTimer& cuspApplyTimer = createGlobalTimer("CuspCorrectionConstruction::applyCuspCorrection", timer_level_medium);

  ScopedTimer cuspApplyTimerWrapper(cuspApplyTimer);

  LCAOrbitalSet phi("phi", std::unique_ptr<LCAOrbitalSet::basis_type>(lcao.myBasisSet->makeClone()),
                    lcao.getOrbitalSetSize(), lcao.isIdentity(), lcao.isOMPoffload());

  LCAOrbitalSet eta("eta", std::unique_ptr<LCAOrbitalSet::basis_type>(lcao.myBasisSet->makeClone()),
                    lcao.getOrbitalSetSize(), lcao.isIdentity(), lcao.isOMPoffload());

  std::vector<bool> corrCenter(num_centers, "true");

  //What's this grid's lifespan?  Why on the heap?
  auto radial_grid = std::make_unique<LogGrid<RealType>>();
  radial_grid->set(0.000001, 100.0, 1001);


  Vector<RealType> xgrid;
  Vector<RealType> rad_orb;
  xgrid.resize(radial_grid->size());
  rad_orb.resize(radial_grid->size());
  for (int ig = 0; ig < radial_grid->size(); ig++)
  {
    xgrid[ig] = radial_grid->r(ig);
  }

  for (int ic = 0; ic < num_centers; ic++)
  {
    *eta.C = *lcao.C;
    *phi.C = *lcao.C;

    splitPhiEta(ic, corrCenter, phi, eta);

    // loop over MO index - cot must be an array (of len MO size)
    //   the loop is inside cot - in the multiqunitic
    auto cot = std::make_unique<CuspCorrectionAtomicBasis<RealType>>();
    cot->initializeRadialSet(*radial_grid, orbital_set_size);
    //How is this useful?
    // cot->ID.resize(orbital_set_size);
    // for (int mo_idx = 0; mo_idx < orbital_set_size; mo_idx++) {
    //   cot->ID[mo_idx] = mo_idx;
    // }

    for (int mo_idx = 0; mo_idx < orbital_set_size; mo_idx++)
    {
      computeRadialPhiBar(&targetPtcl, &sourcePtcl, mo_idx, ic, &phi, xgrid, rad_orb, info(ic, mo_idx));
      RealType yprime_i = (rad_orb[1] - rad_orb[0]) / (radial_grid->r(1) - radial_grid->r(0));
      OneDimQuinticSpline<RealType> radial_spline(radial_grid->makeClone(), rad_orb);
      radial_spline.spline(0, yprime_i, rad_orb.size() - 1, 0.0);
      cot->addSpline(mo_idx, radial_spline);

      if (outputManager.isDebugActive())
      {
        // For testing against AoS output
        // Output phiBar to soaOrbs.downdet.C0.MO0
        int nElms   = 500;
        RealType dx = info(ic, mo_idx).Rc * 1.2 / nElms;
        Vector<RealType> pos;
        Vector<RealType> output_orb;
        pos.resize(nElms);
        output_orb.resize(nElms);
        for (int i = 0; i < nElms; i++)
        {
          pos[i] = (i + 1.0) * dx;
        }
        computeRadialPhiBar(&targetPtcl, &sourcePtcl, mo_idx, ic, &phi, pos, output_orb, info(ic, mo_idx));
        std::string filename = "soaOrbs." + id + ".C" + std::to_string(ic) + ".MO" + std::to_string(mo_idx);
        std::cout << "Writing to " << filename << std::endl;
        std::ofstream out(filename.c_str());
        out << "# r phiBar(r)" << std::endl;
        for (int i = 0; i < nElms; i++)
        {
          out << pos[i] << "  " << output_orb[i] << std::endl;
        }
        out.close();
      }
    }
    cusp.add(ic, std::move(cot));
  }
  removeSTypeOrbitals(corrCenter, lcao);
}

applyW_stageV_sycl() [1/6]

sycl::event qmcplusplus::applyW_stageV_sycl	(	sycl::queue &	aq,
		const int *restrict	delay_list_gpu,
		const int	delay_count,
		T *restrict	temp_gpu,
		const int	numorbs,
		const int	ndelay,
		T *restrict	V_gpu,
		const T *restrict	Ainv,
		const std::vector< sycl::event > &	dependencies
	)

Definition at line 19 of file sycl_determinant_helper.cpp.

Referenced by DelayedUpdateSYCL< T, T_FP >::updateInvMat().

{
  const size_t BS = 128;
  const size_t NB = (numorbs + BS - 1) / BS;

  return aq.parallel_for(sycl::nd_range<1>{{BS * NB}, {BS}}, dependencies, [=](sycl::nd_item<1> item) {
    int col = item.get_global_id(0);

    // move rows of Ainv to V
    for (int row = 0; row < delay_count; row++)
    {
      const T* Ainv_row = Ainv + numorbs * delay_list_gpu[row];
      T* V_row          = V_gpu + numorbs * row;
      if (col < numorbs)
        V_row[col] = Ainv_row[col];
    }

    // apply W to temp
    if (col < delay_count)
      temp_gpu[ndelay * delay_list_gpu[col] + col] -= T(1);
  });
}

applyW_stageV_sycl() [2/6]

sycl::event qmcplusplus::applyW_stageV_sycl	(	sycl::queue &	aq,
		const int *	delay_list_gpu,
		const int	delay_count,
		T *	temp_gpu,
		const int	numorbs,
		const int	ndelay,
		T *	V_gpu,
		const T *	Ainv,
		const std::vector< sycl::event > &	dependencies = {}
	)

applyW_stageV_sycl() [3/6]

template sycl::event qmcplusplus::applyW_stageV_sycl	(	sycl::queue &	aq,
		const int *restrict	delay_list_gpu,
		const int	delay_count,
		float *restrict	temp_gpu,
		const int	numorbs,
		const int	ndelay,
		float *restrict	V_gpu,
		const float *restrict	Ainv,
		const std::vector< sycl::event > &	dependencies
	)

applyW_stageV_sycl() [4/6]

template sycl::event qmcplusplus::applyW_stageV_sycl	(	sycl::queue &	aq,
		const int *restrict	delay_list_gpu,
		const int	delay_count,
		double *restrict	temp_gpu,
		const int	numorbs,
		const int	ndelay,
		double *restrict	V_gpu,
		const double *restrict	Ainv,
		const std::vector< sycl::event > &	dependencies
	)

applyW_stageV_sycl() [5/6]

template sycl::event qmcplusplus::applyW_stageV_sycl	(	sycl::queue &	aq,
		const int *restrict	delay_list_gpu,
		const int	delay_count,
		std::complex< float > *restrict	temp_gpu,
		const int	numorbs,
		const int	ndelay,
		std::complex< float > *restrict	V_gpu,
		const std::complex< float > *restrict	Ainv,
		const std::vector< sycl::event > &	dependencies
	)

applyW_stageV_sycl() [6/6]

template sycl::event qmcplusplus::applyW_stageV_sycl	(	sycl::queue &	aq,
		const int *restrict	delay_list_gpu,
		const int	delay_count,
		std::complex< double > *restrict	temp_gpu,
		const int	numorbs,
		const int	ndelay,
		std::complex< double > *restrict	V_gpu,
		const std::complex< double > *restrict	Ainv,
		const std::vector< sycl::event > &	dependencies
	)

approxEquality() [1/2]

bool approxEquality	(	T	val_a,
		T	val_b,
		std::optional< double >	eps
	)

Definition at line 26 of file checkMatrix.hpp.

Referenced by TEST_CASE().

{
  if (eps)
    return val_a == ComplexApprox(val_b).epsilon(eps.value());
  else
    return val_a == ComplexApprox(val_b);
}

approxEquality() [2/2]

bool qmcplusplus::approxEquality	(	const TinyVector< T1, D > &	val_a,
		const TinyVector< T2, D > &	val_b
	)

Definition at line 62 of file test_ReferencePoints.cpp.

{
  for (int i = 0; i < D; ++i)
    if (val_a[i] != Approx(val_b[i]))
      return false;
  return true;
}

approxEquality< double >()

template bool approxEquality< double >	(	double	val_a,
		double	val_b,
		std::optional< double >	eps
	)

approxEquality< float >()

template bool approxEquality< float >	(	float	val_a,
		float	val_b,
		std::optional< double >	eps
	)

approxEquality< std::complex< double > >()

template bool approxEquality< std::complex< double > >	(	std::complex< double >	val_a,
		std::complex< double >	val_b,
		std::optional< double >	eps
	)

approxEquality< std::complex< float > >()

template bool approxEquality< std::complex< float > >	(	std::complex< float >	val_a,
		std::complex< float >	val_b,
		std::optional< double >	eps
	)

asin() [1/2]

MakeReturn<UnaryNode<FnArcSin, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::asin ( const Vector< T1, C1 > &  l )

inline

Definition at line 40 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by FnArcSin::operator()(), and RPABFeeBreakup< T >::Xk().

{
  using Tree_t = UnaryNode<FnArcSin, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

asin() [2/2]

MakeReturn<UnaryNode<FnArcSin, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::asin ( const Expression< T1 > &  l )

inline

Definition at line 1387 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnArcSin, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

assign() [1/3]

Matrix<T1, C1>& qmcplusplus::assign ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 736 of file OhmmsMatrixOperators.h.

References evaluate().

Referenced by Matrix< ST, qmcplusplus::Mallocator< ST > >::copy(), Matrix< ST, qmcplusplus::Mallocator< ST > >::Matrix(), ParticleAttrib< qmcplusplus::TinyVector >::operator=(), Vector< T, std::allocator< T > >::operator=(), Matrix< ST, qmcplusplus::Mallocator< ST > >::operator=(), and XMLNodeString::XMLNodeString().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

assign() [2/3]

ParticleAttrib<T1>& qmcplusplus::assign ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 769 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

assign() [3/3]

Vector<T1, C1>& qmcplusplus::assign ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2225 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

assignDrift() [1/3]

void qmcplusplus::assignDrift ( T  s, const ParticleAttrib< TinyVector< TG, D >> &  ga, ParticleAttrib< TinyVector< T, D >> &  da  )

inline

Definition at line 203 of file DriftOperators.h.

References qmcplusplus::Units::time::s.

Referenced by VMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdateAllWithDrift::advanceWalkersRMC(), and RMCUpdateAllWithDrift::advanceWalkersVMC().

{
  PAOps<T, D, TG>::scale(s, ga, da);
}

assignDrift() [2/3]

void qmcplusplus::assignDrift ( T  s, const ParticleAttrib< TinyVector< std::complex< TG >, D >> &  ga, ParticleAttrib< TinyVector< T, D >> &  da  )

inline

Definition at line 209 of file DriftOperators.h.

References qmcplusplus::Units::time::s.

{
  //This operation does s*ga, and takes the real part.
  PAOps<T, D, TG>::scale(s, ga, da);
}

assignDrift() [3/3]

void qmcplusplus::assignDrift ( T  tau_au, const std::vector< T > &  massinv, const ParticleAttrib< TinyVector< T1, D >> &  qf, ParticleAttrib< TinyVector< T, D >> &  drift  )

inline

Definition at line 219 of file DriftOperators.h.

References getScaledDrift().

{
  for (int iat = 0; iat < massinv.size(); ++iat)
  {
    T tau_over_mass = tau_au * massinv[iat];
    // naive drift "tau/mass*qf" can diverge
    getScaledDrift(tau_over_mass, qf[iat], drift[iat]);
  }
}

assignGaussRand()

void qmcplusplus::assignGaussRand ( T *restrict  a, unsigned  n, RG &  rng  )

inline

Definition at line 33 of file RandomSeqGenerator.h.

References cos(), log(), n, sin(), and sqrt().

Referenced by OneBodyDensityMatrices::diffuse(), OneBodyDensityMatrices::diffuseSpin(), DensityMatrices1B::diffusion(), makeGaussRandom(), makeGaussRandomWithEngine(), and TEST_CASE().

{
  OHMMS_PRECISION_FULL slightly_less_than_one = 1.0 - std::numeric_limits<OHMMS_PRECISION_FULL>::epsilon();
  int nm1                                     = n - 1;
  OHMMS_PRECISION_FULL temp1, temp2;
  for (int i = 0; i < nm1; i += 2)
  {
    temp1    = std::sqrt(-2.0 * std::log(1.0 - slightly_less_than_one * rng()));
    temp2    = 2.0 * M_PI * rng();
    a[i]     = temp1 * std::cos(temp2);
    a[i + 1] = temp1 * std::sin(temp2);
  }
  if (n % 2 == 1)
  {
    temp1  = std::sqrt(-2.0 * std::log(1.0 - slightly_less_than_one * rng()));
    temp2  = 2.0 * M_PI * rng();
    a[nm1] = temp1 * std::cos(temp2);
  }
}

assignUniformRand()

void qmcplusplus::assignUniformRand ( T *restrict  a, unsigned  n, RG &  rng  )

inline

Definition at line 64 of file RandomSeqGenerator.h.

References n.

Referenced by makeUniformRandom(), and randomize().

{
  for (int i = 0; i < n; i++)
    a[i] = rng();
}

atan() [1/2]

MakeReturn<UnaryNode<FnArcTan, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::atan ( const Vector< T1, C1 > &  l )

inline

Definition at line 48 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by CartesianTensor< T, Point_t, Tensor_t, GGG_t >::CartesianTensor(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluate(), SoaSphericalTensor< ST >::evaluate_bare(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateAll(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateTest(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateWithHessian(), GaussianCombo< T >::GaussianCombo(), FnArcTan::operator()(), Quadrature3D< T >::Quadrature3D(), SoaCartesianTensor< T >::SoaCartesianTensor(), SoaSphericalTensor< ST >::SoaSphericalTensor(), and SphericalTensor< T, Point_t, Tensor_t, GGG_t >::SphericalTensor().

{
  using Tree_t = UnaryNode<FnArcTan, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

atan() [2/2]

MakeReturn<UnaryNode<FnArcTan, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::atan ( const Expression< T1 > &  l )

inline

Definition at line 1395 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnArcTan, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

atan2() [1/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::atan2 ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 338 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by NESpaceGrid< REAL >::accumulate(), cart2sph(), SpaceGrid::check_grid(), NESpaceGrid< REAL >::check_grid(), derivYlmSpherical(), SpaceGrid::evaluate(), fix_phase_rotate(), FnArcTan2::operator()(), and Ylm().

{
  typedef BinaryNode<FnArcTan2, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

atan2() [2/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::atan2 ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 588 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnArcTan2, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

atan2() [3/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::atan2 ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 838 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnArcTan2, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

atan2() [4/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::atan2 ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1062 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnArcTan2, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

atan2() [5/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::atan2 ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1263 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnArcTan2, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

atan2() [6/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::atan2 ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1685 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnArcTan2, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

atan2() [7/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::atan2 ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1909 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnArcTan2, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

atan2() [8/8]

MakeReturn< BinaryNode<FnArcTan2, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::atan2 ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2110 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnArcTan2, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

bcast()

void qmcplusplus::bcast ( T &  a, Communicate *  comm  )

inline

Definition at line 78 of file CommUtilities.h.

Referenced by EinsplineSetBuilder::bcastSortBands(), RandomNumberControl::make_seeds(), RandomNumberControl::put(), HDFWalkerInput_0_4::read_hdf5_scatter(), HDFWalkerInput_0_4::read_phdf5(), and RandomNumberControl::read_rank_0().

{}

bessel_steed_array_cpu()

void qmcplusplus::bessel_steed_array_cpu	(	const int	lmax,
		const T	x,
		T *	jl
	)

Compute spherical bessel function from 0 to lmax.

Using Steed/Barnett algorithm from Comp. Phys. Comm. 21, 297 (1981)

Definition at line 25 of file Bessel.h.

References B(), BLAS::cone, and qmcplusplus::simd::inv().

Referenced by Gvectors< ST, LT >::calc_jlm_G(), and TEST_CASE().

{
  if (lmax < 0)
    throw std::runtime_error("Negative lmax not allowed!");
  else if (x < 0)
    throw std::runtime_error("Negative x not allowed!");
  else if (x == 0.0)
  {
    std::fill(jl, jl + lmax + 1, T(0.0));
    jl[0] = T(1.0);
  }
  else if (x < 0.00024)
  {
    const double cone(1);
    double inv_accumuated = cone;
    double x_l            = cone;
    for (int l = 0; l <= lmax; l++)
    {
      jl[l]            = x_l * inv_accumuated;
      const double inv = cone / (2 * l + 3);
      jl[l]          *= cone - 0.5 * x * x * inv;
      inv_accumuated *= inv;
      x_l            *= x;
    }
  }
  else
  {
    const double cone(1);
    const double ctwo(2);
    double XI(cone / x);
    double W(XI * ctwo);
    double F(cone);
    double FP((lmax + 1) * XI);
    double B(FP * ctwo + XI);
    double D(cone / B);
    double DEL(-D);
    FP += DEL;

    do
    {
      B += W;
      D = cone / (B - D);
      DEL *= (B * D - cone);
      FP += DEL;
      if (D < 0.0)
        F = -F;
    } while (std::fabs(DEL) >= std::fabs(FP) * 1.19209e-07);

    FP *= F;
    jl[0] = F;

    if (lmax > 0)
    {
      double PL = lmax * XI;
      jl[lmax]  = F;
      for (int L = lmax; L >= 1; L--)
      {
        jl[L - 1] = PL * jl[L] + FP;
        FP        = PL * jl[L - 1] - jl[L];
        PL -= XI;
      }
      F = jl[0];
    }

    // using hypot instead of sqrt to avoid overflow/underflow
    W = XI / std::hypot(FP, F);
    for (int L = 0; L <= lmax; L++)
      jl[L] *= W;
  }
}

BOOSTSUB_H5_DATATYPE() [1/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	char	,
		H5T_NATIVE_CHAR
	)

BOOSTSUB_H5_DATATYPE() [2/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	short	,
		H5T_NATIVE_SHORT
	)

BOOSTSUB_H5_DATATYPE() [3/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	int	,
		H5T_NATIVE_INT
	)

BOOSTSUB_H5_DATATYPE() [4/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	long	,
		H5T_NATIVE_LONG
	)

BOOSTSUB_H5_DATATYPE() [5/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	long	long,
		H5T_NATIVE_LLONG
	)

BOOSTSUB_H5_DATATYPE() [6/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	unsigned	char,
		H5T_NATIVE_UCHAR
	)

BOOSTSUB_H5_DATATYPE() [7/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	unsigned	short,
		H5T_NATIVE_USHORT
	)

BOOSTSUB_H5_DATATYPE() [8/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	unsigned	int,
		H5T_NATIVE_UINT
	)

BOOSTSUB_H5_DATATYPE() [9/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	unsigned	long,
		H5T_NATIVE_ULONG
	)

BOOSTSUB_H5_DATATYPE() [10/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	unsigned long	long,
		H5T_NATIVE_ULLONG
	)

BOOSTSUB_H5_DATATYPE() [11/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	float	,
		H5T_NATIVE_FLOAT
	)

BOOSTSUB_H5_DATATYPE() [12/12]

qmcplusplus::BOOSTSUB_H5_DATATYPE	(	double	,
		H5T_NATIVE_DOUBLE
	)

broadcastCuspInfo()

void broadcastCuspInfo	(	CuspCorrectionParameters &	param,
		Communicate &	Comm,
		int	root
	)

Broadcast cusp correction parameters.

Definition at line 198 of file CuspCorrectionConstruction.cpp.

References CuspCorrectionParameters::alpha, CuspCorrectionParameters::C, CuspCorrectionParameters::Rc, CuspCorrectionParameters::redo, and CuspCorrectionParameters::sg.

Referenced by LCAOrbitalBuilder::createSPOSetFromXML(), generateCuspInfo(), and TEST_CASE().

{
#ifdef HAVE_MPI
  std::vector<double> buffer(9);
  buffer[0] = param.Rc;
  buffer[1] = param.C;
  buffer[2] = param.sg;
  buffer[3] = param.alpha[0];
  buffer[4] = param.alpha[1];
  buffer[5] = param.alpha[2];
  buffer[6] = param.alpha[3];
  buffer[7] = param.alpha[4];
  buffer[8] = param.redo;

  Comm.comm.broadcast(buffer.begin(), buffer.end(), root);

  param.Rc       = buffer[0];
  param.C        = buffer[1];
  param.sg       = buffer[2];
  param.alpha[0] = buffer[3];
  param.alpha[1] = buffer[4];
  param.alpha[2] = buffer[5];
  param.alpha[3] = buffer[6];
  param.alpha[4] = buffer[7];
  param.redo     = buffer[8] == 0.0 ? 0 : 1;
#endif
}

calcSmallDeterminant()

VALUE qmcplusplus::calcSmallDeterminant ( size_t  n, const VALUE *  table_matrix, const int *  it, const size_t  nb_cols  )

inline

Definition at line 282 of file SmallMatrixDetCalculator.h.

References evaluate(), and n.

Referenced by MultiDiracDeterminant::buildTableMatrix_calculateRatios_impl(), and TestSmallMatrixDetCalculator< T >::customized_evaluate().

{
  switch (n)
  {
  case 1:
    return CustomizedMatrixDet<1>::evaluate(table_matrix, it, nb_cols);
  case 2:
    return CustomizedMatrixDet<2>::evaluate(table_matrix, it, nb_cols);
  case 3:
    return CustomizedMatrixDet<3>::evaluate(table_matrix, it, nb_cols);
  case 4:
    return CustomizedMatrixDet<4>::evaluate(table_matrix, it, nb_cols);
  case 5:
    return CustomizedMatrixDet<5>::evaluate(table_matrix, it, nb_cols);
  default:
    throw std::runtime_error("calculateSmallDeterminant only handles the number of excitations <= 5.");
  }
}

cancel()

void qmcplusplus::cancel ( CT &  r )

inline

Definition at line 74 of file CommUtilities.h.

{}

castCUDAType()

CUDATypeMap<T> qmcplusplus::castCUDAType

(

T

var

)

Definition at line 53 of file CUDATypeMapping.hpp.

Referenced by qmcplusplus::cuBLAS::getrf_batched(), and qmcplusplus::cuBLAS::getri_batched().

{
  return reinterpret_cast<CUDATypeMap<T>>(var);
}

casthipblasType()

hipblasTypeMap<T> qmcplusplus::casthipblasType

(

T

var

)

Definition at line 48 of file hipblasTypeMapping.hpp.

{
  return reinterpret_cast<hipblasTypeMap<T>>(var);
}

ceil() [1/2]

MakeReturn<UnaryNode<FnCeil, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::ceil ( const Vector< T1, C1 > &  l )

inline

Definition at line 56 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by ECPComponentBuilder::buildL2(), ECPComponentBuilder::buildSO(), SpinDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::calculateDerivedParameters(), SHOSetBuilder::createSPOSet(), FreeOrbitalBuilder::createSPOSetFromXML(), ECPComponentBuilder::doBreakUp(), OptimalGrid::Init(), HybridRepSetReader< SA >::initialize_hybridrep_atomic_centers(), FnCeil::operator()(), VMC::put(), CSVMC::put(), SpinDensity::put(), PairCorrEstimator::put(), EinsplineSetBuilder::ReadGvectors_ESHDF(), VMC::resetRun(), and SHOSetBuilder::update_basis_states().

{
  using Tree_t = UnaryNode<FnCeil, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

ceil() [2/2]

MakeReturn<UnaryNode<FnCeil, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::ceil ( const Expression< T1 > &  l )

inline

Definition at line 1403 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnCeil, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

CHECK() [1/10]

qmcplusplus::CHECK

(

oh.

lower_bound = =0

)

CHECK() [2/10]

CHECK

(

embt.em.

getNumEstimators() = =0

)

CHECK() [3/10]

CHECK

(

emi.

get_estimator_inputs).size( = =2

)

CHECK() [4/10]

CHECK

(

emn.

getNumEstimators() = =2

)

CHECK() [5/10]

qmcplusplus::CHECK

(

emnta.

getMainEstimator).getName( = ="LocalEnergyEstimator"

)

CHECK() [6/10]

CHECK

(

emi2.

get_estimator_inputs).size( = =2

)

CHECK() [7/10]

CHECK

(

emn2.

getNumEstimators() = =2

)

CHECK() [8/10]

qmcplusplus::CHECK

(

emnta2.

getMainEstimator).getName( = ="RMCLocalEnergyEstimator"

)

CHECK() [9/10]

qmcplusplus::CHECK

(

log_values

[0] = =ComplexApprox(std::complex< double >{ 5.603777579195571, -6.1586603331188225 })

)

Referenced by check_force_copy(), check_matrix(), OneBodyDensityMatricesTests< T >::checkData(), complex_test_case(), doSOECPotentialTest(), double_test_case(), fill_from_text(), MinTest::find_min(), getTestCaseForWeights(), if(), mpiTestFunctionWrapped(), TestFillBufferRngReal< T >::operator()(), TestFillVecRngReal< T >::operator()(), TestGetVecRngReal< T >::operator()(), TestFillBufferRngComplex< T >::operator()(), TestFillVecRngComplex< T >::operator()(), TestGetVecRngComplex< T >::operator()(), TEMPLATE_TEST_CASE(), test_C_diamond(), test_cartesian_ao(), TEST_CASE(), optimize::TEST_CASE(), qmcplusplus::testing::TEST_CASE(), TEST_CASE(), test_CoulombPBCAA_3p(), test_diamond_2x1x1_xml_input(), test_dirac_ao(), test_DiracDeterminant_delayed_update(), test_DiracDeterminant_first(), test_DiracDeterminant_second(), test_DiracDeterminantBatched_delayed_update(), test_DiracDeterminantBatched_first(), test_DiracDeterminantBatched_second(), test_distance_fcc_pbc_z_batched_APIs(), test_distance_pbc_z_batched_APIs(), test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), test_e2iphi(), test_EtOH_mw(), test_gemm(), test_gemv(), test_gemv_batched(), test_ger(), test_ger_batched(), test_HCN(), test_hcpBe_rotation(), test_He(), test_He_mw(), test_He_sto3g_xml_input(), test_inverse(), test_isnan(), test_J1_spline(), test_J3_polynomial3D(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), test_lcao_spinor(), test_lcao_spinor_excited(), test_lcao_spinor_ion_derivs(), test_LiH_msd(), test_Ne(), test_one_gemm(), test_one_gemv(), test_one_ger(), test_real_accumulator(), test_real_accumulator_basic(), test_real_accumulator_weights(), test_spline_bounds(), test_tiny_vector(), test_tiny_vector_size_two(), QMCDriverNewTestWrapper::testAdjustGlobalWalkerCount(), SpinDensityNewTests::testCopyConstructor(), MomentumDistributionTests::testCopyConstructor(), MagnetizationDensityTests::testCopyConstructor(), OneBodyDensityMatricesTests< T >::testCopyConstructor(), MagnetizationDensityTests::testData(), QMCDriverNewTestWrapper::testDetermineStepsPerBlock(), testDualAllocator(), OneBodyDensityMatricesTests< T >::testGenerateSamples(), OneBodyDensityMatricesTests< T >::testGenerateSamplesForSpinor(), MagnetizationDensityTests::testGrids(), MagnetizationDensityTests::testIntegrationFunctions(), EstimatorManagerNewTest::testReplaceMainEstimator(), and testTrialWaveFunction_diamondC_2x1x1().

CHECK() [10/10]

qmcplusplus::CHECK

(

log_values

[1] = =ComplexApprox(std::complex< double >{ 5.531331998282581, -8.805487075984523 })

)

check_force_copy()

void qmcplusplus::check_force_copy	(	ForceChiesaPBCAA &	force,
		ForceChiesaPBCAA &	force2
	)

Definition at line 86 of file test_force.cpp.

References ForceChiesaPBCAA::c, CHECK(), Matrix< T, Alloc >::cols(), ForceBase::getAddIonIon(), ForceChiesaPBCAA::getDistanceTableAAID(), ForceBase::getForcesIonIon(), ForceChiesaPBCAA::h, ForceChiesaPBCAA::m_exp, ForceChiesaPBCAA::N_basis, ForceChiesaPBCAA::NptclA, ForceChiesaPBCAA::NptclB, ForceChiesaPBCAA::NumSpeciesA, ForceChiesaPBCAA::NumSpeciesB, ForceChiesaPBCAA::Qat, ForceChiesaPBCAA::Qspec, ForceChiesaPBCAA::Rcut, REQUIRE(), Matrix< T, Alloc >::rows(), ForceChiesaPBCAA::Sinv, Matrix< T, Alloc >::size(), Vector< T, Alloc >::size(), ForceChiesaPBCAA::Zat, and ForceChiesaPBCAA::Zspec.

Referenced by TEST_CASE().

{
  CHECK(force2.Rcut == Approx(force.Rcut));
  REQUIRE(force2.m_exp == force.m_exp);
  REQUIRE(force2.N_basis == force.N_basis);
  REQUIRE(force2.getAddIonIon() == force.getAddIonIon());
  REQUIRE(force2.Sinv.size() == force.Sinv.size());
  std::cout << force.Sinv << std::endl;
  std::cout << force2.Sinv << std::endl;
  for (int i = 0; i < force2.Sinv.rows(); i++)
  {
    for (int j = 0; j < force2.Sinv.cols(); j++)
    {
      //std::cout << "Sinv " << i << "  " << j << " " << force2.Sinv(i,j) << " "  << force.Sinv(i,j) << std::endl;
      CHECK(force2.Sinv(i, j) == Approx(force.Sinv(i, j)));
    }
  }

  REQUIRE(force2.h.size() == force.h.size());
  for (int i = 0; i < force2.h.size(); i++)
  {
    CHECK(force2.h[i] == Approx(force.h[i]));
  }

  REQUIRE(force2.c.size() == force.c.size());
  for (int i = 0; i < force2.h.size(); i++)
  {
    CHECK(force2.c[i] == Approx(force.c[i]));
  }

  REQUIRE(force2.getDistanceTableAAID() == force.getDistanceTableAAID());
  REQUIRE(force2.NumSpeciesA == force.NumSpeciesA);
  REQUIRE(force2.NumSpeciesB == force.NumSpeciesB);
  REQUIRE(force2.NptclA == force.NptclA);
  REQUIRE(force2.NptclB == force.NptclB);
  REQUIRE(force2.Zat.size() == force.Zat.size());
  REQUIRE(force2.Qat.size() == force.Qat.size());
  REQUIRE(force2.Zspec.size() == force.Zspec.size());
  REQUIRE(force2.Qspec.size() == force.Qspec.size());

  REQUIRE(force2.getForcesIonIon().size() == force.getForcesIonIon().size());
}

check_matrix()

void qmcplusplus::check_matrix	(	Matrix< T1 > &	a,
		Matrix< T2 > &	b
	)

Definition at line 39 of file test_DiracDeterminant.cpp.

References CHECK(), Matrix< T, Alloc >::cols(), REQUIRE(), Matrix< T, Alloc >::rows(), and Matrix< T, Alloc >::size().

Referenced by test_DiracDeterminant_delayed_update(), test_DiracDeterminant_first(), and test_DiracDeterminant_second().

{
  REQUIRE(a.size() == b.size());
  for (int i = 0; i < a.rows(); i++)
  {
    for (int j = 0; j < a.cols(); j++)
    {
      CHECK(a(i, j) == ValueApprox(b(i, j)));
    }
  }
}

checkArray()

qmcplusplus::checkArray	(	real_pivot	,
		pivots	,
		8
	)

CHECKED_ELSE()

CHECKED_ELSE

(

check_matrix_result.

result

)

Definition at line 455 of file test_cuBLAS_LU.cpp.

References check_matrix_result.

Referenced by TEMPLATE_TEST_CASE(), TEST_CASE(), test_DiracDeterminantBatched_delayed_update(), test_DiracDeterminantBatched_first(), test_DiracDeterminantBatched_second(), test_inverse(), and testDualAllocator().

{ FAIL(check_matrix_result.result_message); }

checkMatrix()

CheckMatrixResult qmcplusplus::checkMatrix	(	M1 &	a_mat,
		M2 &	b_mat,
		const bool	check_all = false,
		std::optional< const double >	eps = std::nullopt
	)

This function checks equality a_mat and b_mat elements M1, M2 need to have their element type declared M1::value_type and have an operator(i,j) accessor.

I leave the c++14 template meta programming to insure this as an exercise for the reader. Or just enjoy the compiler error.

Parameters

[in]	a_mat	- reference matrix, if padded must be identical to b_mat, can be a smaller than b_mat in which case it is compared to upper left block of b_mat.
[in]	b_mat	- the matrix to check
[in]	check_all	- if true continue to check matrix elements after failure
[in]	eps	- add a tolerance for Catch Approx checks. Default to same as in Approx.

Definition at line 63 of file checkMatrix.hpp.

Referenced by TEMPLATE_TEST_CASE(), TEST_CASE(), test_DiracDeterminantBatched_delayed_update(), test_DiracDeterminantBatched_first(), test_DiracDeterminantBatched_second(), test_inverse(), and testDualAllocator().

{
  // This allows use to check a padded b matrix with a nonpadded a
  if (a_mat.rows() > b_mat.rows() || a_mat.cols() > b_mat.cols())
    return {false, "b_mat is too small for a_mat to be a checkable block"};
  std::stringstream error_msg;
  auto matrixElementError = [&error_msg](int i, int j, auto& a_mat, auto& b_mat) {
    error_msg << "checkMatrix found bad element at " << i << ":" << j << "  " << a_mat(i, j) << " != " << b_mat(i, j)
              << '\n';
  };
  bool all_elements_match = true;
  for (int i = 0; i < a_mat.rows(); i++)
    for (int j = 0; j < a_mat.cols(); j++)
    {
      bool approx_equality = approxEquality<typename M1::value_type>(a_mat(i, j), b_mat(i, j), eps);
      if (!approx_equality)
      {
        matrixElementError(i, j, a_mat, b_mat);
        all_elements_match = false;
        if (!check_all)
          return {false, error_msg.str()};
      }
    }
  return {all_elements_match, error_msg.str()};
}

checkRs() [1/2]

qmcplusplus::checkRs

(

mc_coords_rs.

positions

)

checkRs() [2/2]

qmcplusplus::checkRs

(

mc_coords_rsspins.

positions

)

checkShapeConsistency()

bool qmcplusplus::checkShapeConsistency ( hid_t  grp, const std::string &  aname, int  rank, hsize_t *  dims  )

inline

free function to check dimension

Parameters

grp	group id
aname	name of the dataspace
rank	rank of the multi-dimensional array
dims[rank]	size for each direction, return the actual size on file

Returns

true if the dims is the same as the dataspace

Definition at line 98 of file hdf_wrapper_functions.h.

References dims, is_same(), and rank.

{
  using TSpaceType = h5_space_type<T, 0>;

  std::vector<hsize_t> dims_in;
  if (getDataShape<T>(grp, aname, dims_in))
  {
    const int user_rank = rank - TSpaceType::added_rank();
    if (dims_in.size() != user_rank)
      throw std::runtime_error(aname + " dataspace rank does not match\n");

    bool is_same = true;
    for (int i = 0; i < user_rank; ++i)
    {
      is_same &= (dims_in[i] == dims[i]);
      dims[i] = dims_in[i];
    }
    return is_same;
  }
  else
    return false;
}

checkVec()

bool qmcplusplus::checkVec	(	T &	vec,
		T	expected_vec
	)

Definition at line 53 of file test_SpaceGridInput.cpp.

Referenced by TEST_CASE().

                                      {
  return vec == expected_vec;
}

cholesky()

Tensor<T, 3> qmcplusplus::cholesky ( const Tensor< T, 3 > &  a )

inline

Definition at line 950 of file TensorOps.h.

References sqrt().

Referenced by DMCUpdatePbyPL2::advanceWalker().

{
  Tensor<T, 3> L;
  T L00Inv;
  //L = T(0); // already done by default constructor
  L(0, 0) = sqrt(a(0, 0));
  L00Inv  = 1.0 / L(0, 0);
  L(1, 0) = a(1, 0) * L00Inv;
  L(2, 0) = a(2, 0) * L00Inv;
  L(1, 1) = sqrt(a(1, 1) - L(1, 0) * L(1, 0));
  L(2, 1) = (a(2, 1) - L(2, 0) * L(1, 0)) / L(1, 1);
  L(2, 2) = sqrt(a(2, 2) - (L(2, 0) * L(2, 0) + L(2, 1) * L(2, 1)));
  return L;
}

close()

hFile qmcplusplus::close

(

)

complex_test_case()

void qmcplusplus::complex_test_case

(

)

Definition at line 60 of file test_attrib_ops.cpp.

References OTCDot< T1, T2, D >::apply(), OTCDot_CC< T1, T2, D >::apply(), CHECK(), Dot(), Dot_CC(), REQUIRE(), Vector< T, Alloc >::resize(), and Vector< T, Alloc >::size().

{
  TinyVector<std::complex<double>, D> v1;

  v1          = std::complex<double>(2.0, 1.0);
  double val1 = OTCDot<double, double, D>::apply(v1, v1);
  CHECK(val1 == Approx(3.0 * D));

  double val1_cc = OTCDot_CC<double, double, D>::apply(v1, v1);
  CHECK(val1_cc == Approx(5.0 * D));


  ParticleAttrib<TinyVector<std::complex<double>, D>> PA1;
  PA1.resize(3);
  REQUIRE(PA1.size() == 3);

  // Whole array operation
  PA1 = std::complex<double>(1.0, 2.0);

  double val = Dot(PA1, PA1);
  CHECK(val == Approx(-3.0 * 3 * D));

  double val_cc = Dot_CC(PA1, PA1);
  CHECK(val_cc == Approx(5.0 * 3 * D));
}

compute_batch_parameters()

void compute_batch_parameters	(	int	sample_size,
		int	batch_size,
		int &	num_batches,
		int &	final_batch_size
	)

Compute number of batches and final batch size given the number of samples and a batch size.

Parameters

[in]	sample_size	number of samples to process.
[in]	batch_size	process samples in batch_size at a time (typically the number of walkers in a crowd).
[out]	num_batches	number of batches to use.
[out]	final_batch_size	the last batch size. May be smaller than batch_size if the number of samples is not a multiple of the batch size.

There may be cases where the batch size is zero. One cause is when the number of walkers per rank is less than the number of crowds.

Definition at line 207 of file QMCCostFunctionBatched.cpp.

References batch_size.

Referenced by QMCCostFunctionBatched::checkConfigurations(), QMCCostFunctionBatched::correlatedSampling(), and TEST_CASE().

{
  if (batch_size == 0)
    num_batches = 0;
  else
    num_batches = sample_size / batch_size;

  final_batch_size = batch_size;
  if (batch_size != 0 && sample_size % batch_size != 0)
  {
    num_batches += 1;
    final_batch_size = sample_size % batch_size;
  }
}

compute_norm()

T qmcplusplus::compute_norm ( const Vector< std::complex< T >> &  cG )

inline

Compute the norm of an orbital.

Parameters

cG	the plane wave coefficients

Returns

norm of the orbital

Definition at line 220 of file einspline_helper.hpp.

References real(), and sqrt().

Referenced by SplineSetReader< typename SA::SplineBase >::readOneOrbitalCoefs().

{
  T total_norm2(0);
#pragma omp parallel for reduction(+ : total_norm2)
  for (size_t ig = 0; ig < cG.size(); ++ig)
    total_norm2 += cG[ig].real() * cG[ig].real() + cG[ig].imag() * cG[ig].imag();
  return std::sqrt(total_norm2);
}

compute_phase()

void qmcplusplus::compute_phase ( const Array< std::complex< T >, 3 > &  in, const TinyVector< T2, 3 > &  twist, T &  phase_r, T &  phase_i  )

inline

Compute the phase factor for rotation.

The algorithm aims at balanced real and imaginary parts.

Parameters

in	the real space orbital value on a 3D grid
twist	k-point in reduced coordinates
phase_r	output real part of the phase
phase_i	output imaginary part of the phase

Definition at line 236 of file einspline_helper.hpp.

References TinyVector< T, D >::data(), qmcplusplus::Units::time::s, sincos(), and sqrt().

Referenced by fix_phase_rotate_c2c().

{
  const T two_pi  = -2.0 * M_PI;
  const size_t nx = in.size(0);
  const size_t ny = in.size(1);
  const size_t nz = in.size(2);

  const T nx_i = 1.0 / static_cast<T>(nx);
  const T ny_i = 1.0 / static_cast<T>(ny);
  const T nz_i = 1.0 / static_cast<T>(nz);

  T rNorm = 0.0, iNorm = 0.0, riNorm = 0.0;
#pragma omp parallel for reduction(+ : rNorm, iNorm, riNorm)
  for (size_t ix = 0; ix < nx; ++ix)
  {
    for (size_t iy = 0; iy < ny; ++iy)
    {
      const T rux = static_cast<T>(ix) * nx_i * twist[0];
      T s, c;
      T rsum = 0, isum = 0, risum = 0.0;
      const T ruy                            = static_cast<T>(iy) * ny_i * twist[1];
      const std::complex<T>* restrict in_ptr = in.data() + ix * ny * nz + iy * nz;
      for (size_t iz = 0; iz < nz; ++iz)
      {
        const T ruz = static_cast<T>(iz) * nz_i * twist[2];
        qmcplusplus::sincos(-two_pi * (rux + ruy + ruz), &s, &c);
        const T re = c * in_ptr[iz].real() - s * in_ptr[iz].imag();
        const T im = s * in_ptr[iz].real() + c * in_ptr[iz].imag();
        rsum += re * re;
        isum += im * im;
        risum += re * im;
      }
      rNorm += rsum;
      iNorm += isum;
      riNorm += risum;
    }
  }

  const T x   = (rNorm - iNorm) / riNorm;
  const T y   = 1.0 / std::sqrt(x * x + 4.0);
  const T phs = std::sqrt(0.5 - y);
  phase_r     = phs;
  phase_i     = (x < 0) ? std::sqrt(1.0 - phs * phs) : -std::sqrt(1.0 - phs * phs);
}

computeLogDet()

void qmcplusplus::computeLogDet ( const T *restrict  diag, int  n, const int *restrict  pivot, std::complex< T_FP > &  logdet  )

inline

Definition at line 100 of file DiracMatrix.h.

References log(), and n.

Referenced by DiracMatrixComputeOMPTarget< VALUE_FP >::computeInvertAndLog(), DiracMatrix< VALUE_FP >::computeInvertAndLog(), cuSolverInverter< T_FP >::invert_transpose(), and rocSolverInverter< T_FP >::invert_transpose().

{
  logdet = std::complex<T_FP>();
  for (size_t i = 0; i < n; i++)
    logdet += std::log(std::complex<T_FP>((pivot[i] == i + 1) ? diag[i] : -diag[i]));
}

computeLogDet_sycl() [1/4]

std::complex<T> qmcplusplus::computeLogDet_sycl	(	sycl::queue &	aq,
		int	n,
		int	lda,
		const TMAT *	a,
		const INDEX *	pivot,
		const std::vector< sycl::event > &	dependencies = {}
	)

computeLogDet_sycl() [2/4]

std::complex<T> qmcplusplus::computeLogDet_sycl	(	sycl::queue &	aq,
		int	n,
		int	lda,
		const TMAT *restrict	a,
		const INDEX *restrict	pivot,
		const std::vector< sycl::event > &	dependencies
	)

Definition at line 92 of file sycl_determinant_helper.cpp.

References qmcplusplus::Units::distance::A, lda, log(), and n.

{
  constexpr size_t COLBS = 128;

  std::complex<T> result{};
  {
    sycl::buffer<std::complex<T>, 1> abuff(&result, {1});
    aq.submit([&](sycl::handler& cgh) {
      cgh.depends_on(dependencies);

      size_t n_max = ((n + COLBS - 1) / COLBS) * COLBS;
      sycl::global_ptr<const TMAT> A{a};
      sycl::global_ptr<const INDEX> Pivot{pivot};
      cgh.parallel_for(sycl::range<1>{n_max}, sycl::reduction(abuff, cgh, {T{}, T{}}, std::plus<std::complex<T>>()),
                       [=](sycl::id<1> i, auto& sum) {
                         std::complex<T> val{};
                         if (i < n)
                           val = (Pivot[i] == i + 1) ? std::log(std::complex<T>(A[i * lda + i]))
                                                     : std::log(std::complex<T>(-A[i * lda + i]));
                         sum.combine(val);
                       });
    });
  } //synchronous
  return result;
}

computeLogDet_sycl() [3/4]

template std::complex<double> qmcplusplus::computeLogDet_sycl	(	sycl::queue &	aq,
		int	n,
		int	lda,
		const double *restrict	a,
		const std::int64_t *restrict	pivot,
		const std::vector< sycl::event > &	dependencies
	)

computeLogDet_sycl() [4/4]

template std::complex<double> qmcplusplus::computeLogDet_sycl	(	sycl::queue &	aq,
		int	n,
		int	lda,
		const std::complex< double > *restrict	a,
		const std::int64_t *restrict	pivot,
		const std::vector< sycl::event > &	dependencies
	)

computeRadialPhiBar()

void computeRadialPhiBar	(	ParticleSet *	targetP,
		ParticleSet *	sourceP,
		int	curOrb_,
		int	curCenter_,
		SPOSet *	Phi,
		Vector< QMCTraits::RealType > &	xgrid,
		Vector< QMCTraits::RealType > &	rad_orb,
		const CuspCorrectionParameters &	data
	)

Compute the radial part of the corrected wavefunction.

Definition at line 280 of file CuspCorrectionConstruction.cpp.

References OneMolecularOrbital::changeOrbital(), phiBar(), and Vector< T, Alloc >::size().

Referenced by applyCuspCorrection(), and TEST_CASE().

{
  OneMolecularOrbital phiMO(targetP, sourceP, Phi);
  phiMO.changeOrbital(curCenter_, curOrb_);
  CuspCorrection cusp(data);

  for (int i = 0; i < xgrid.size(); i++)
  {
    rad_orb[i] = phiBar(cusp, xgrid[i], phiMO);
  }
}

conj() [1/4]

float qmcplusplus::conj ( const float &  c )

inline

Workaround to allow conj on scalar to return real instead of complex.

Definition at line 96 of file complex_help.hpp.

Referenced by calcAngInt(), OneBodyDensityMatrices::calcDensity(), OneBodyDensityMatrices::calcDensityDrift(), OneBodyDensityMatrices::calcDensityDriftWithSpin(), OneBodyDensityMatrices::calcDensityWithSpin(), SOECPComponent::calculateProjector(), Quadrature3D< T >::CheckQuadratureRule(), RotatedSPOs::constructAntiSymmetricMatrix(), DensityMatrices1B::density_drift(), DensityMatrices1B::density_only(), derivYlmSpherical(), kSpaceJastrow::Equivalent(), kSpaceJastrow::evalGrad(), DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), SOECPComponent::evaluateOneExactSpinIntegration(), kSpaceJastrow::evaluateRatiosAlltoOne(), evaluateValueAndDerivative(), SOECPComponent::evaluateValueAndDerivatives(), QMCCostFunction::fillOverlapHamiltonianMatrices(), QMCCostFunctionBatched::fillOverlapHamiltonianMatrices(), DensityMatrices1B::generate_particle_basis(), DensityMatrices1B::generate_sample_ratios(), OneBodyDensityMatrices::generateParticleBasis(), OneBodyDensityMatrices::generateSampleRatios(), DensityMatrices1B::integrate(), DensityMatrices1B::normalize(), OneBodyDensityMatrices::normalizeBasis(), kSpaceJastrow::operator()(), kSpaceJastrow::ratio(), kSpaceJastrow::ratioGrad(), and DensityMatrices1B::test_overlap().

{ return c; }

conj() [2/4]

double qmcplusplus::conj ( const double &  c )

inline

Definition at line 97 of file complex_help.hpp.

{ return c; }

conj() [3/4]

std::complex<float> qmcplusplus::conj ( const std::complex< float > &  c )

inline

Definition at line 98 of file complex_help.hpp.

References conj().

{ return std::conj(c); }

conj() [4/4]

std::complex<double> qmcplusplus::conj ( const std::complex< double > &  c )

inline

Definition at line 99 of file complex_help.hpp.

Referenced by conj().

{ return std::conj(c); }

convert()

void qmcplusplus::convert	(	const PL &	lat,
		const PV &	pin,
		PV &	pout
	)

Definition at line 24 of file ParticleUtility.h.

Referenced by RadialOrbitalSetBuilder< COT >::finalize(), SPOSetInputInfo::put(), DiracMatrixComputeOMPTarget< VALUE_FP >::reset(), and OrbitalImages::write_orbital_xsf().

{
  if (pin.InUnit == pout.InUnit)
  {
    pout = pin;
    return;
  }
  if (pin.InUnit)
  {
    for (int i = 0; i < pin.size(); i++)
      pout[i] = lat.toCart(pin[i]);
    return;
  }
  else
  {
    for (int i = 0; i < pin.size(); i++)
      pout[i] = lat.toUnit(pin[i]);
    return;
  }
}

convert2Cart()

void qmcplusplus::convert2Cart	(	const PL &	lat,
		PV &	pin
	)

Definition at line 49 of file ParticleUtility.h.

{
  if (pin.InUnit)
  {
    PV tmp(pin.size());
    tmp        = pin;
    pin.InUnit = false;
    for (int i = 0; i < pin.size(); i++)
      pin[i] = lat.toCart(pin[i]);
  }
}

convert2Unit()

void qmcplusplus::convert2Unit	(	const PL &	lat,
		PV &	pin
	)

Definition at line 62 of file ParticleUtility.h.

{
  if (!pin.InUnit)
  {
    PV tmp(pin.size());
    tmp        = pin;
    pin.InUnit = true;
    for (int i = 0; i < pin.size(); i++)
      pin[i] = lat.toUnit(pin[i]);
  }
}

convert_ref_to_ptr_list()

static std::vector<T*> qmcplusplus::convert_ref_to_ptr_list ( const std::vector< std::reference_wrapper< T >> &  ref_list )

static

Definition at line 103 of file template_types.hpp.

{
  std::vector<T*> ptr_list;
  ptr_list.reserve(ref_list.size());
  for (auto& ref : ref_list)
    ptr_list.push_back(&ref.get());
  return ptr_list;
}

convert_to_ns()

FakeChronoClock::duration convert_to_ns

(

T

in

)

Definition at line 27 of file test_runtime_manager.cpp.

Referenced by TEST_CASE().

{
  return std::chrono::duration_cast<std::chrono::nanoseconds>(in);
}

convert_to_s()

double qmcplusplus::convert_to_s

(

T

in

)

Definition at line 46 of file test_timer.cpp.

Referenced by TEST_CASE().

{
  return std::chrono::duration_cast<std::chrono::duration<double>>(in).count();
}

convertPtrToRefVector()

static RefVector<T> qmcplusplus::convertPtrToRefVector ( const std::vector< T *> &  ptr_list )

static

Definition at line 92 of file template_types.hpp.

{
  RefVector<T> ref_list;
  ref_list.reserve(ptr_list.size());
  for (auto ptr : ptr_list)
    ref_list.push_back(*ptr);
  return ref_list;
}

convertPtrToRefVectorSubset()

static RefVector<T> qmcplusplus::convertPtrToRefVectorSubset ( const std::vector< T *> &  ptr_list, int  offset, int  len  )

static

Definition at line 140 of file template_types.hpp.

Referenced by QMCCostFunctionBatched::checkConfigurations(), and TEST_CASE().

{
  // check lower and upper bounds
  assert(offset >= 0);
  assert(offset + len <= ptr_list.size());

  RefVector<T> ref_list;
  ref_list.reserve(len);
  for (int i = offset; i < offset + len; i++)
    ref_list.push_back(*ptr_list[i]);

  return ref_list;
}

convertRefVectorToRefVectorSubset()

static RefVector<T> qmcplusplus::convertRefVectorToRefVectorSubset ( const RefVector< T > &  ref_list, int  offset, int  len  )

static

Definition at line 155 of file template_types.hpp.

{
  // check lower and upper bounds
  assert(offset >= 0);
  assert(offset + len <= ref_list.size());

  RefVector<T> sub_ref_list;
  sub_ref_list.reserve(len);
  for (int i = offset; i < offset + len; i++)
    sub_ref_list.push_back(ref_list[i]);

  return sub_ref_list;
}

convertStrToVec()

std::vector<T> qmcplusplus::convertStrToVec ( const std::string &  s )

inline

extract the contents of a string to a vector of something. separator is white spaces.

Definition at line 152 of file string_utils.h.

References qmcplusplus::Units::time::s.

{
  std::istringstream stream(s);
  std::vector<T> b;
  while (!stream.eof())
  {
    if (T t; stream >> t)
      b.push_back(t);
    else if (!stream.eof() && stream.fail())
    {
      std::ostringstream msg;
      msg << "Error parsing string '" << s << "' for type (type_info::name) " << typeid(T).name() << "." << std::endl;
      throw std::runtime_error(msg.str());
    }
  }
  return b;
}

convertToReal() [1/7]

void qmcplusplus::convertToReal ( const T1 &  in, T2 &  out  )

inline

generic conversion from type T1 to type T2 using implicit conversion

Definition at line 32 of file ConvertToReal.h.

Referenced by TWFFastDerivWrapper::calcJastrowRatioGrad(), SpaceWarpTransformation::computeSWT(), convertToReal(), PWRealOrbitalSet::evaluate_notranspose(), TrialWaveFunction::evaluateDeltaLogSetup(), DiracDeterminantWithBackflow::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), QMCHamiltonian::evaluateIonDerivs(), QMCHamiltonian::evaluateIonDerivsDeterministic(), QMCHamiltonian::evaluateIonDerivsDeterministicFast(), TWFFastDerivWrapper::evaluateJastrowRatio(), NonLocalECPComponent::evaluateOneWithForces(), BareKineticEnergy::evaluateWithIonDerivs(), DriftModifierUNR::getDrift(), getScaledDrift(), getScaledDriftL2(), getUnscaledDrift(), setScaledDrift(), setScaledDriftPbyPandNodeCorr(), and TEST_CASE().

{
  out = static_cast<T2>(in);
}

convertToReal() [2/7]

void qmcplusplus::convertToReal ( const std::complex< T1 > &  in, T2 &  out  )

inline

specialization of conversion from complex to real

Definition at line 40 of file ConvertToReal.h.

{
  out = in.real();
}

convertToReal() [3/7]

void qmcplusplus::convertToReal ( const TinyVector< T1, D > &  in, TinyVector< T2, D > &  out  )

inline

Definition at line 49 of file ConvertToReal.h.

References convertToReal().

{
  for (int i = 0; i < D; ++i)
    convertToReal(in[i], out[i]);
}

convertToReal() [4/7]

void qmcplusplus::convertToReal ( const Tensor< T1, D > &  in, Tensor< T2, D > &  out  )

inline

specialization for D tensory

Definition at line 57 of file ConvertToReal.h.

References convertToReal().

{
  for (int i = 0; i < D * D; ++i)
    convertToReal(in[i], out[i]);
}

convertToReal() [5/7]

void qmcplusplus::convertToReal ( const T1 *restrict  in, T2 *restrict  out, std::size_t  n  )

inline

generic function to convert arrays

Parameters

in	starting address of type T1
out	starting address of type T2
n	size of in/out

Definition at line 69 of file ConvertToReal.h.

References convertToReal(), and n.

{
  for (int i = 0; i < n; ++i)
    convertToReal(in[i], out[i]);
}

convertToReal() [6/7]

void qmcplusplus::convertToReal ( const Vector< T1 > &  in, Vector< T2 > &  out  )

inline

specialization for a vector

Definition at line 77 of file ConvertToReal.h.

References convertToReal(), Vector< T, Alloc >::data(), and Vector< T, Alloc >::size().

{
  convertToReal(in.data(), out.data(), in.size());
}

convertToReal() [7/7]

void qmcplusplus::convertToReal ( const Matrix< T1 > &  in, Matrix< T2 > &  out  )

inline

specialization for a vector

Definition at line 84 of file ConvertToReal.h.

References convertToReal(), Matrix< T, Alloc >::data(), and Matrix< T, Alloc >::size().

{
  convertToReal(in.data(), out.data(), in.size());
}

convertUPtrToPtrVector()

static std::vector<T*> qmcplusplus::convertUPtrToPtrVector ( const UPtrVector< T > &  uptr_list )

static

Definition at line 114 of file template_types.hpp.

{
  std::vector<T*> ptr_list;
  ptr_list.reserve(uptr_list.size());
  for (auto& uptr : uptr_list)
    ptr_list.push_back(uptr.get());
  return ptr_list;
}

convertUPtrToRefVector() [1/2]

static RefVector<T> qmcplusplus::convertUPtrToRefVector ( const UPtrVector< T > &  ptr_list )

static

convert a vector of std::unique_ptrs<T> to a refvector<T>

Definition at line 66 of file template_types.hpp.

Referenced by QMCCostFunctionBatched::correlatedSampling(), EstimatorManagerCrowd::get_operator_estimators(), EstimatorManagerCrowd::get_scalar_estimators(), SetupSFNBranch::operator()(), EstimatorManagerNew::reduceOperatorEstimators(), TEST_CASE(), and RandomNumberControl::write().

{
  RefVector<T> ref_list;
  ref_list.reserve(ptr_list.size());
  for (const UPtr<T>& ptr : ptr_list)
    ref_list.push_back(*ptr);
  return ref_list;
}

convertUPtrToRefVector() [2/2]

static RefVector<T2> qmcplusplus::convertUPtrToRefVector ( const UPtrVector< T > &  ptr_list )

static

convert a vector of std::unique_ptrs<T> to a refvector<T2> the static assert prevents ambiguity between this function and the above when T is a derived type of T2.

Definition at line 80 of file template_types.hpp.

{
  static_assert(!std::is_same_v<T2, T> && std::is_base_of_v<T2, T>);
  RefVector<T2> ref_list;
  ref_list.reserve(ptr_list.size());
  for (const UPtr<T>& ptr : ptr_list)
    ref_list.push_back(*ptr);
  return ref_list;
}

convertUPtrToRefVectorSubset()

static RefVector<T> qmcplusplus::convertUPtrToRefVectorSubset ( const UPtrVector< T > &  ptr_list, int  offset, int  len  )

static

Definition at line 125 of file template_types.hpp.

Referenced by CostFunctionCrowdData::get_h0_list(), CostFunctionCrowdData::get_h_list(), CostFunctionCrowdData::get_p_list(), and CostFunctionCrowdData::get_wf_list().

{
  // check lower and upper bounds
  assert(offset >= 0);
  assert(offset + len <= ptr_list.size());

  RefVector<T> ref_list;
  ref_list.reserve(len);
  for (int i = offset; i < offset + len; i++)
    ref_list.push_back(*ptr_list[i]);

  return ref_list;
}

convertValueToLog() [1/2]

std::complex<T> qmcplusplus::convertValueToLog ( const std::complex< T > &  logpsi )

inline

evaluate log(psi) as log(|psi|) and phase

Parameters

psi	real/complex value

Returns

complex<T>(log(|psi|), arg(psi))

The return value is always complex regardless of the type of psi. The sign of of a real psi value is represented in the complex part of the return value. The phase of std::log(complex) is in range [-pi, pi] defined in C++

Definition at line 85 of file OrbitalSetTraits.h.

References log().

Referenced by AGPDeterminant::acceptMove(), DiracDeterminantWithBackflow::acceptMove(), DiracDeterminant< DU_TYPE >::acceptMove(), MultiSlaterDetTableMethod::acceptMove(), MultiDiracDeterminant::acceptMove(), DiracDeterminantBatched< PL, VT, FPVT >::acceptMove(), TrialWaveFunction::calcRatioGrad(), TrialWaveFunction::calcRatioGradWithSpin(), MultiSlaterDetTableMethod::evaluate_vgl_impl(), LinearOrbital::evaluateLog(), MultiSlaterDetTableMethod::mw_accept_rejectMove(), and DiracDeterminantBatched< PL, VT, FPVT >::mw_accept_rejectMove().

{
  return std::log(logpsi);
}

convertValueToLog() [2/2]

std::complex<T> qmcplusplus::convertValueToLog ( const T  logpsi )

inline

Definition at line 91 of file OrbitalSetTraits.h.

References log().

{
  return std::log(std::complex<T>(logpsi));
}

Copy() [1/2]

void qmcplusplus::Copy ( const ParticleAttrib< TinyVector< std::complex< T >, D >> &  c, ParticleAttrib< TinyVector< T, D >> &  r  )

inline

Definition at line 203 of file ParticleAttribOps.h.

References real().

{
  for (int i = 0; i < c.size(); i++)
  {
    //r[i]=real(c[i]);
    for (int j = 0; j < D; j++)
      r[i][j] = c[i][j].real();
  }
}

Copy() [2/2]

void qmcplusplus::Copy ( const ParticleAttrib< TinyVector< T, D >> &  c, ParticleAttrib< TinyVector< T, D >> &  r  )

inline

Definition at line 214 of file ParticleAttribOps.h.

{
  r = c;
}

copy_with_complex_cast() [1/4]

void qmcplusplus::copy_with_complex_cast ( const std::complex< double > &  source, std::complex< double > &  dest  )

inline

Definition at line 101 of file complex_help.hpp.

Referenced by RotatedSPOs::exponentiate_antisym_matrix().

{ dest = source; }

copy_with_complex_cast() [2/4]

void qmcplusplus::copy_with_complex_cast ( const std::complex< double > &  source, double &  dest  )

inline

Definition at line 102 of file complex_help.hpp.

{ dest = source.real(); }

copy_with_complex_cast() [3/4]

void qmcplusplus::copy_with_complex_cast ( const std::complex< float > &  source, std::complex< float > &  dest  )

inline

Definition at line 103 of file complex_help.hpp.

{ dest = source; }

copy_with_complex_cast() [4/4]

void qmcplusplus::copy_with_complex_cast ( const std::complex< float > &  source, float &  dest  )

inline

Definition at line 104 of file complex_help.hpp.

{ dest = source.real(); }

copyGridUnrotatedForTest() [1/2]

void qmcplusplus::copyGridUnrotatedForTest

(

NonLocalECPComponent &

nlpp

)

Definition at line 153 of file test_ecp.cpp.

References NonLocalECPComponent::rrotsgrid_m, and NonLocalECPComponent::sgridxyz_m.

Referenced by TEST_CASE().

{ nlpp.rrotsgrid_m = nlpp.sgridxyz_m; }

copyGridUnrotatedForTest() [2/2]

void qmcplusplus::copyGridUnrotatedForTest

(

SOECPComponent &

sopp

)

Definition at line 154 of file test_ecp.cpp.

References SOECPComponent::rrotsgrid_m_, and SOECPComponent::sgridxyz_m_.

{ sopp.rrotsgrid_m_ = sopp.sgridxyz_m_; }

cos() [1/2]

MakeReturn<UnaryNode<FnCos, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::cos ( const Vector< T1, C1 > &  l )

inline

Definition at line 64 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by assignGaussRand(), QMCFiniteSize::build_spherical_grid(), CubicFormula(), LPQHI_BasisClass::dEminus_dk(), LPQHI_BasisClass::dEplus_dk(), derivYlmSpherical(), LPQHIBasis::Eminus(), LPQHISRCoulombBasis::Eminus(), LPQHI_BasisClass::Eminus(), LPQHISRCoulombBasis::Eminus_dG(), LPQHIBasis::Eplus(), LPQHISRCoulombBasis::Eplus(), LPQHI_BasisClass::Eplus(), LPQHISRCoulombBasis::Eplus_dG(), SpinorSet::evaluate_notranspose(), SpinorSet::evaluate_notranspose_spin(), SpinorSet::evaluate_spin(), SpinorSet::evaluateDetSpinorRatios(), SpinorSet::evaluateGradSource(), SpinorSet::evaluateValue(), SpinorSet::evaluateVGL(), SpinorSet::evaluateVGL_spin(), CoulombFunctor< T >::Fk(), generateRotationMatrix(), MagnetizationDensity::generateSpinIntegrand(), MPC::init_f_G(), SpaceGrid::initialize_rectilinear(), ChannelPotential::jl(), kSpaceJastrow::kSpaceJastrow(), SOECPComponent::matrixElementDecomposed(), SpinorSet::mw_evaluate_notranspose(), SpinorSet::mw_evaluateVGLandDetRatioGradsWithSpin(), SpinorSet::mw_evaluateVGLWithSpin(), FnCos::operator()(), KspaceEwaldTerm::operator()(), SFNBranch::phaseChanged(), SimpleFixedNodeBranch::phaseChanged(), Quadrature3D< T >::Quadrature3D(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runZeroVarianceTest(), sincos(), sMatrixElement(), SOECPComponent::sMatrixElements(), NESpaceGrid< REAL >::someMoreAxisGridStuff(), sph2cart(), kSpaceJastrow::StructureFactor(), TEST_CASE(), test_e2iphi(), EslerCoulomb3D::Xk(), CoulombFunctor< T >::Xk(), YukawaBreakup< T >::Xk(), DerivYukawaBreakup< T >::Xk(), Ylm(), and Ylm().

{
  using Tree_t = UnaryNode<FnCos, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

cos() [2/2]

MakeReturn<UnaryNode<FnCos, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::cos ( const Expression< T1 > &  l )

inline

Definition at line 1411 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnCos, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

cosh() [1/2]

MakeReturn<UnaryNode<FnHypCos, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::cosh ( const Vector< T1, C1 > &  l )

inline

Definition at line 72 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by FnHypCos::operator()().

{
  using Tree_t = UnaryNode<FnHypCos, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

cosh() [2/2]

MakeReturn<UnaryNode<FnHypCos, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::cosh ( const Expression< T1 > &  l )

inline

Definition at line 1419 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnHypCos, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

CplxDot()

std::complex<T> qmcplusplus::CplxDot ( const ParticleAttrib< TinyVector< std::complex< T >, D >> &  pa, const ParticleAttrib< TinyVector< std::complex< T >, D >> &  pb  )

inline

Definition at line 145 of file ParticleAttribOps.h.

References OTCDot< T1, T2, D >::cplx_apply().

Referenced by BareKineticEnergy::evaluate().

{
  std::complex<T> sum(0.0, 0.0);
  for (int i = 0; i < pa.size(); i++)
  {
    sum += OTCDot<T, T, D>::cplx_apply(pa[i], pb[i]);
  }
  return sum;
}

CplxSum()

std::complex<T> qmcplusplus::CplxSum ( const ParticleAttrib< std::complex< T >> &  pa )

inline

Definition at line 192 of file ParticleAttribOps.h.

Referenced by BareKineticEnergy::evaluate().

{
  std::complex<T> sum(0.0, 0.0);
  for (int i = 0; i < pa.size(); i++)
  {
    sum += pa[i];
  }
  return sum;
}

create()

hFile qmcplusplus::create

(

filename

)

Referenced by OneSplineOrbData::create(), and HybridRepSetReader< SA >::create_atomic_centers_Gspace().

create_C_pbc_particlesets()

void qmcplusplus::create_C_pbc_particlesets	(	ParticleSet &	elec,
		ParticleSet &	ions
	)

Definition at line 95 of file test_ion_derivs.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), ParticleSet::create(), ParticleSet::createSK(), qmcplusplus::Units::charge::e, ParticleSet::getSpeciesSet(), ParticleSet::R, ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

{
  ions.setName("ion0");
  ions.create({2});
  ions.R[0] = {0.1, 0.1, 0.1};
  ions.R[1] = {1.6865805750, 1.6865805750, 1.6865805750};
  ions.R[0][0] += -1e-5;
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("C");
  int pChargeIdx                = ion_species.addAttribute("charge");
  int iatnumber                 = ion_species.addAttribute("atomic_number");
  ion_species(pChargeIdx, pIdx) = 4;
  ion_species(iatnumber, pIdx)  = 6;

  elec.setName("e");
  elec.create({4, 4});
  elec.R[0] = {3.6006741306e+00, 1.0104445324e+00, 3.9141099719e+00};
  elec.R[1] = {2.6451694427e+00, 3.4448681473e+00, 5.8351296103e+00};
  elec.R[2] = {2.5458446692e+00, 4.5219372791e+00, 4.4785209995e+00};
  elec.R[3] = {2.8301650128e+00, 1.5351128324e+00, 1.5004137310e+00};
  elec.R[4] = {5.6422291182e+00, 2.9968904592e+00, 3.3039907052e+00};
  elec.R[5] = {2.6062992989e+00, 4.0493925313e-01, 2.5900053291e+00};
  elec.R[6] = {8.1001577415e-01, 9.7303865512e-01, 1.3901383112e+00};
  elec.R[7] = {1.6343332400e+00, 6.1895704609e-01, 1.2145253306e+00};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int dnIdx                  = tspecies.addSpecies("d");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(chargeIdx, dnIdx) = -1;
  tspecies(massIdx, dnIdx)   = 1.0;


  ions.resetGroups();
  elec.resetGroups();
  ions.createSK();
  elec.createSK();
  elec.addTable(elec);
  elec.addTable(ions);
  elec.update();
}

create_CN_Hamiltonian()

QMCHamiltonian& qmcplusplus::create_CN_Hamiltonian

(

HamiltonianFactory &

hf

)

Definition at line 141 of file test_ion_derivs.cpp.

References doc, HamiltonianFactory::getH(), Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), HamiltonianFactory::put(), and REQUIRE().

Referenced by TEST_CASE().

{
  //Incantation to build hamiltonian
  const char* hamiltonian_xml = R"(<hamiltonian name="h0" type="generic" target="e">
         <pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
         <pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
         <pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml" algorithm="non-batched">
           <pseudo elementType="C" href="C.ccECP.xml"/>
           <pseudo elementType="N" href="N.ccECP.xml"/>
         </pairpot>
         </hamiltonian>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(hamiltonian_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  hf.put(root);

  return *hf.getH();
}

create_CN_particlesets()

void qmcplusplus::create_CN_particlesets	(	ParticleSet &	elec,
		ParticleSet &	ions
	)

Definition at line 30 of file test_ion_derivs.cpp.

References ParticleSet::addTable(), doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), XMLParticleParser::readXML(), REQUIRE(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  const char* particles = R"(<tmp>
  <particleset name="ion0" size="2">
    <group name="C">
      <parameter name="charge">4</parameter>
      <parameter name="valence">2</parameter>
      <parameter name="atomicnumber">6</parameter>
    </group>
    <group name="N">
      <parameter name="charge">5</parameter>
      <parameter name="valence">3</parameter>
      <parameter name="atomicnumber">7</parameter>
    </group>
    <attrib name="position" datatype="posArray">
  0.0000000000e+00  0.0000000000e+00  0.0000000000e+00
  0.0000000000e+00  0.0000000000e+00  2.0786985865e+00
</attrib>
    <attrib name="ionid" datatype="stringArray">
 C N
</attrib>
  </particleset>
  <particleset name="e">
    <group name="u" size="5">
      <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
-0.55936725 -0.26942464 0.14459603
0.19146719 1.40287983 0.63931251
1.14805915 -0.52057335 3.49621107
0.28293870 -0.10273952 0.01707021
0.60626935 -0.25538121 1.75750740
</attrib>
    </group>
    <group name="d" size="4">
      <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
-0.47405939 0.59523171 -0.59778601
0.03150661 -0.27343474 0.56279442
-1.32648025 0.00970226 2.26944242
2.42944286 0.64884151 1.87505288
</attrib>
    </group>
  </particleset>
  </tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);
  xmlNodePtr part2 = xmlNextElementSibling(part1);

  XMLParticleParser parse_ions(ions);
  parse_ions.readXML(part1);

  XMLParticleParser parse_electrons(elec);
  parse_electrons.readXML(part2);
  ions.addTable(ions);
  elec.addTable(ions);
  elec.addTable(elec);
  elec.update();
  ions.update();
}

create_names()

static TimerNameList_t<TimerEnum> qmcplusplus::create_names ( std::string_view  myName )

static

Definition at line 47 of file TrialWaveFunction.cpp.

References suffixes.

{
  TimerNameList_t<TimerEnum> timer_names;
  std::string prefix = std::string("WaveFunction:").append(myName).append("::");
  for (std::size_t i = 0; i < suffixes.size(); ++i)
    timer_names.push_back({static_cast<TimerEnum>(i), prefix + suffixes[i]});
  return timer_names;
}

create_particle_gradient()

UPtrVector<ParticleSet::ParticleGradient> qmcplusplus::create_particle_gradient	(	int	nelec,
		int	nentry
	)

Definition at line 199 of file test_TrialWaveFunction_He.cpp.

Referenced by TEST_CASE().

{
  UPtrVector<ParticleSet::ParticleGradient> G_list;
  for (int i = 0; i < nentry; i++)
    G_list.emplace_back(std::make_unique<ParticleSet::ParticleGradient>(nelec));

  return G_list;
}

create_particle_laplacian()

UPtrVector<ParticleSet::ParticleLaplacian> qmcplusplus::create_particle_laplacian	(	int	nelec,
		int	nentry
	)

Definition at line 208 of file test_TrialWaveFunction_He.cpp.

Referenced by TEST_CASE().

{
  UPtrVector<ParticleSet::ParticleLaplacian> L_list;
  for (int i = 0; i < nentry; i++)
    L_list.emplace_back(std::make_unique<ParticleSet::ParticleLaplacian>(nelec));

  return L_list;
}

createBsplineComplex() [1/2]

std::unique_ptr<BsplineReader> qmcplusplus::createBsplineComplex	(	EinsplineSetBuilder *	e,
		bool	hybrid_rep,
		const std::string &	useGPU
	)

create a reader which handles complex (double size real) splines, C2R or C2C case spline storage and computation precision is ST

Definition at line 24 of file createBsplineComplex.cpp.

References app_summary(), qmcplusplus::Units::charge::e, OHMMS_PRECISION, OMPTARGET, and PlatformSelector< KIND >::selectPlatform().

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

{
  using RealType = OHMMS_PRECISION;
  std::unique_ptr<BsplineReader> aReader;

#if defined(QMC_COMPLEX)
  app_summary() << "    Using complex valued spline SPOs with complex " << SplineStoragePrecision<ST>::value
                << " precision storage (C2C)." << std::endl;
  if (CPUOMPTargetSelector::selectPlatform(useGPU) == PlatformKind::OMPTARGET)
  {
    app_summary() << "    Running OpenMP offload code path." << std::endl;
    if (hybrid_rep)
    {
      app_summary() << "    Using hybrid orbital representation." << std::endl;
      aReader = std::make_unique<HybridRepSetReader<HybridRepCplx<SplineC2COMPTarget<ST>>>>(e);
    }
    else
      aReader = std::make_unique<SplineSetReader<SplineC2COMPTarget<ST>>>(e);
  }
  else
  {
    app_summary() << "    Running on CPU." << std::endl;
    if (hybrid_rep)
    {
      app_summary() << "    Using hybrid orbital representation." << std::endl;
      aReader = std::make_unique<HybridRepSetReader<HybridRepCplx<SplineC2C<ST>>>>(e);
    }
    else
      aReader = std::make_unique<SplineSetReader<SplineC2C<ST>>>(e);
  }
#else //QMC_COMPLEX
  app_summary() << "    Using real valued spline SPOs with complex " << SplineStoragePrecision<ST>::value
                << " precision storage (C2R)." << std::endl;
  if (CPUOMPTargetSelector::selectPlatform(useGPU) == PlatformKind::OMPTARGET)
  {
    app_summary() << "    Running OpenMP offload code path." << std::endl;
    if (hybrid_rep)
    {
      app_summary() << "    Using hybrid orbital representation." << std::endl;
      aReader = std::make_unique<HybridRepSetReader<HybridRepCplx<SplineC2ROMPTarget<ST>>>>(e);
    }
    else
      aReader = std::make_unique<SplineSetReader<SplineC2ROMPTarget<ST>>>(e);
  }
  else
  {
    app_summary() << "    Running on CPU." << std::endl;
    if (hybrid_rep)
    {
      app_summary() << "    Using hybrid orbital representation." << std::endl;
      aReader = std::make_unique<HybridRepSetReader<HybridRepCplx<SplineC2R<ST>>>>(e);
    }
    else
      aReader = std::make_unique<SplineSetReader<SplineC2R<ST>>>(e);
  }
#endif
  return aReader;
}

createBsplineComplex() [2/2]

std::unique_ptr< BsplineReader > createBsplineComplex	(	EinsplineSetBuilder *	e,
		bool	use_single,
		bool	hybrid_rep,
		const std::string &	useGPU
	)

create a reader which handles complex (double size real) splines, C2R or C2C case spline storage and computation precision is double

Definition at line 83 of file createBsplineComplex.cpp.

References qmcplusplus::Units::charge::e.

{
  if (use_single)
    return createBsplineComplex<float>(e, hybrid_rep, useGPU);
  else
    return createBsplineComplex<double>(e, hybrid_rep, useGPU);
}

createBsplineReal() [1/2]

std::unique_ptr<BsplineReader> qmcplusplus::createBsplineReal	(	EinsplineSetBuilder *	e,
		bool	hybrid_rep,
		const std::string &	useGPU
	)

create a reader which handles real splines, R2R case spline storage and computation precision is ST

Definition at line 24 of file createBsplineReal.cpp.

References app_summary(), qmcplusplus::Units::charge::e, OMPTARGET, and PlatformSelector< KIND >::selectPlatform().

{
  app_summary() << "    Using real valued spline SPOs with real " << SplineStoragePrecision<ST>::value
                << " precision storage (R2R)." << std::endl;
  if (CPUOMPTargetSelector::selectPlatform(useGPU) == PlatformKind::OMPTARGET)
    app_summary() << "OpenMP offload has not been implemented to support real valued spline SPOs with real storage!"
                  << std::endl;
  app_summary() << "    Running on CPU." << std::endl;

  std::unique_ptr<BsplineReader> aReader;
  if (hybrid_rep)
  {
    app_summary() << "    Using hybrid orbital representation." << std::endl;
    aReader = std::make_unique<HybridRepSetReader<HybridRepReal<SplineR2R<ST>>>>(e);
  }
  else
    aReader = std::make_unique<SplineSetReader<SplineR2R<ST>>>(e);
  return aReader;
}

createBsplineReal() [2/2]

std::unique_ptr< BsplineReader > createBsplineReal	(	EinsplineSetBuilder *	e,
		bool	use_single,
		bool	hybrid_rep,
		const std::string &	useGPU
	)

create a reader which handles real splines, R2R case spline storage and computation precision is double

Definition at line 44 of file createBsplineReal.cpp.

References qmcplusplus::Units::charge::e.

Referenced by EinsplineSpinorSetBuilder::createSPOSetFromXML(), and EinsplineSetBuilder::createSPOSetFromXML().

{
  if (use_single)
    return createBsplineReal<float>(e, hybrid_rep, useGPU);
  else
    return createBsplineReal<double>(e, hybrid_rep, useGPU);
}

createDistanceTable() [1/2]

std::unique_ptr<DistanceTable> qmcplusplus::createDistanceTable ( ParticleSet &  s, std::ostream &  description  )

inline

Definition at line 43 of file createDistanceTable.h.

References createDistanceTableAA(), createDistanceTableAAOMPTarget(), DC_POS_OFFLOAD, and qmcplusplus::Units::time::s.

Referenced by ParticleSet::addTable().

{
  // during P-by-P move, the cost of single particle evaluation of distance tables
  // is determined by the number of source particles.
  // Thus the implementation selection is determined by the source particle set.
  if (s.getCoordinates().getKind() == DynamicCoordinateKind::DC_POS_OFFLOAD)
    return createDistanceTableAAOMPTarget(s, description);
  else
    return createDistanceTableAA(s, description);
}

createDistanceTable() [2/2]

std::unique_ptr<DistanceTable> qmcplusplus::createDistanceTable ( const ParticleSet &  s, ParticleSet &  t, std::ostream &  description  )

inline

Definition at line 60 of file createDistanceTable.h.

References createDistanceTableAB(), createDistanceTableABOMPTarget(), DC_POS_OFFLOAD, and qmcplusplus::Units::time::s.

{
  // during P-by-P move, the cost of single particle evaluation of distance tables
  // is determined by the number of source particles.
  // Thus the implementation selection is determined by the source particle set.
  if (s.getCoordinates().getKind() == DynamicCoordinateKind::DC_POS_OFFLOAD)
    return createDistanceTableABOMPTarget(s, t, description);
  else
    return createDistanceTableAB(s, t, description);
}

createDistanceTableAA()

std::unique_ptr< DistanceTable > createDistanceTableAA	(	ParticleSet &	s,
		std::ostream &	description
	)

Class to manage multiple DistanceTable objects.

Adding SymmetricDTD to the list, e.g., el-el distance table.

Date

2008-09-19 static data members are removed. DistanceTable::add functions are kept for compatibility only. New codes should use a member function of ParticleSet to add a distance table int ParticleSet::addTable(const ParticleSet& source)

Deprecated:

There is only one instance of the data memebers of DistanceTable in an application and the data are shared by many objects. Note that static data members and functions are used (based on singleton and factory patterns).

Todo:

DistanceTable should work as a factory, as well, to instantiate DistanceTable subject to different boundary conditions. Lattice/CrystalLattice.h and Lattice/CrystalLattice.cpp can be owned by DistanceTable to generically control the crystalline structure.

free function to create a distable table of s-s

Parameters

s	source/target particle set

Returns

index of the distance table with the name

Definition at line 27 of file createDistanceTableAA.cpp.

References qmcplusplus::ewaldref::DIM, OHMMS_DIM, OHMMS_PRECISION, qmcplusplus::Units::time::s, SUPERCELL_BULK, SUPERCELL_SLAB, and SUPERCELL_WIRE.

Referenced by createDistanceTable().

{
  using RealType = OHMMS_PRECISION;
  enum
  {
    DIM = OHMMS_DIM
  };
  const int sc = s.getLattice().SuperCellEnum;
  std::unique_ptr<DistanceTable> dt;
  std::ostringstream o;
  o << "  Distance table for similar particles (A-A):" << std::endl;
  o << "    source/target: " << s.getName() << std::endl;
  o << "    Using structure-of-arrays (SoA) data layout" << std::endl;

  if (sc == SUPERCELL_BULK)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic periodic cell in 3D." << std::endl;
      dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, PPPO + SOA_OFFSET>>(s);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 3D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, PPPG + SOA_OFFSET>>(s);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 3D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, PPPS + SOA_OFFSET>>(s);
      }
    }
  }
  else if (sc == SUPERCELL_SLAB)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic code for periodic cell in 2D." << std::endl;
      dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, PPNO + SOA_OFFSET>>(s);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 2D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, PPNG + SOA_OFFSET>>(s);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 2D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, PPNS + SOA_OFFSET>>(s);
      }
    }
  }
  else if (sc == SUPERCELL_WIRE)
  {
    o << "    Distance computations use periodic cell in one dimension." << std::endl;
    dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, SUPERCELL_WIRE + SOA_OFFSET>>(s);
  }
  else //open boundary condition
  {
    o << "    Distance computations use open boundary conditions in 3D." << std::endl;
    dt = std::make_unique<SoaDistanceTableAA<RealType, DIM, SUPERCELL_OPEN + SOA_OFFSET>>(s);
  }

  description << o.str() << std::endl;
  return dt;
}

createDistanceTableAAOMPTarget()

std::unique_ptr< DistanceTable > createDistanceTableAAOMPTarget	(	ParticleSet &	s,
		std::ostream &	description
	)

Adding SymmetricDTD to the list, e.g., el-el distance table.

Parameters

s	source/target particle set

Returns

index of the distance table with the name

Definition at line 27 of file createDistanceTableAAOMPTarget.cpp.

References qmcplusplus::ewaldref::DIM, OHMMS_DIM, OHMMS_PRECISION, qmcplusplus::Units::time::s, SUPERCELL_BULK, SUPERCELL_SLAB, and SUPERCELL_WIRE.

Referenced by createDistanceTable().

{
  using RealType = OHMMS_PRECISION;
  enum
  {
    DIM = OHMMS_DIM
  };
  const int sc = s.getLattice().SuperCellEnum;
  std::unique_ptr<DistanceTable> dt;
  std::ostringstream o;
  o << "  Distance table for similar particles (A-A):" << std::endl;
  o << "    source/target: " << s.getName() << std::endl;
  o << "    Using structure-of-arrays (SoA) data layout and OpenMP offload" << std::endl;

  if (sc == SUPERCELL_BULK)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic periodic cell in 3D." << std::endl;
      dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, PPPO + SOA_OFFSET>>(s);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 3D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, PPPG + SOA_OFFSET>>(s);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 3D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, PPPS + SOA_OFFSET>>(s);
      }
    }
  }
  else if (sc == SUPERCELL_SLAB)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic code for periodic cell in 2D." << std::endl;
      dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, PPNO + SOA_OFFSET>>(s);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 2D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, PPNG + SOA_OFFSET>>(s);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 2D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, PPNS + SOA_OFFSET>>(s);
      }
    }
  }
  else if (sc == SUPERCELL_WIRE)
  {
    o << "    Distance computations use periodic cell in one dimension." << std::endl;
    dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, SUPERCELL_WIRE + SOA_OFFSET>>(s);
  }
  else //open boundary condition
  {
    o << "    Distance computations use open boundary conditions in 3D." << std::endl;
    dt = std::make_unique<SoaDistanceTableAAOMPTarget<RealType, DIM, SUPERCELL_OPEN + SOA_OFFSET>>(s);
  }

  description << o.str() << std::endl;
  return dt;
}

createDistanceTableAB()

std::unique_ptr< DistanceTable > createDistanceTableAB	(	const ParticleSet &	s,
		ParticleSet &	t,
		std::ostream &	description
	)

free function create a distable table of s-t

Adding AsymmetricDTD to the list, e.g., el-el distance table.

Parameters

s	source/target particle set

Returns

index of the distance table with the name

Definition at line 27 of file createDistanceTableAB.cpp.

References qmcplusplus::ewaldref::DIM, ParticleSet::getLattice(), OhmmsElementBase::getName(), OHMMS_DIM, qmcplusplus::Units::time::s, SUPERCELL_BULK, SUPERCELL_SLAB, and SUPERCELL_WIRE.

Referenced by createDistanceTable().

{
  using RealType = ParticleSet::RealType;
  enum
  {
    DIM = OHMMS_DIM
  };
  const int sc = t.getLattice().SuperCellEnum;
  std::unique_ptr<DistanceTable> dt;
  std::ostringstream o;
  o << "  Distance table for dissimilar particles (A-B):" << std::endl;
  o << "    source: " << s.getName() << "  target: " << t.getName() << std::endl;
  o << "    Using structure-of-arrays (SoA) data layout" << std::endl;

  if (sc == SUPERCELL_BULK)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic periodic cell in 3D." << std::endl;
      dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, PPPO + SOA_OFFSET>>(s, t);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 3D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, PPPG + SOA_OFFSET>>(s, t);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 3D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, PPPS + SOA_OFFSET>>(s, t);
      }
    }
  }
  else if (sc == SUPERCELL_SLAB)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic code for periodic cell in 2D." << std::endl;
      dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, PPNO + SOA_OFFSET>>(s, t);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 2D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, PPNG + SOA_OFFSET>>(s, t);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 2D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, PPNS + SOA_OFFSET>>(s, t);
      }
    }
  }
  else if (sc == SUPERCELL_WIRE)
  {
    o << "    Distance computations use periodic cell in one dimension." << std::endl;
    dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, SUPERCELL_WIRE + SOA_OFFSET>>(s, t);
  }
  else //open boundary condition
  {
    o << "    Distance computations use open boundary conditions in 3D." << std::endl;
    dt = std::make_unique<SoaDistanceTableAB<RealType, DIM, SUPERCELL_OPEN + SOA_OFFSET>>(s, t);
  }

  description << o.str() << std::endl;
  return dt;
}

createDistanceTableABOMPTarget()

std::unique_ptr< DistanceTable > createDistanceTableABOMPTarget	(	const ParticleSet &	s,
		ParticleSet &	t,
		std::ostream &	description
	)

Adding AsymmetricDTD to the list, e.g., el-el distance table.

Parameters

s	source/target particle set

Returns

index of the distance table with the name

Definition at line 27 of file createDistanceTableABOMPTarget.cpp.

References qmcplusplus::ewaldref::DIM, ParticleSet::getLattice(), OhmmsElementBase::getName(), OHMMS_DIM, qmcplusplus::Units::time::s, SUPERCELL_BULK, SUPERCELL_SLAB, and SUPERCELL_WIRE.

Referenced by createDistanceTable().

{
  using RealType = ParticleSet::RealType;
  enum
  {
    DIM = OHMMS_DIM
  };
  const int sc = t.getLattice().SuperCellEnum;
  std::unique_ptr<DistanceTable> dt;
  std::ostringstream o;
  o << "  Distance table for dissimilar particles (A-B):" << std::endl;
  o << "    source: " << s.getName() << "  target: " << t.getName() << std::endl;
  o << "    Using structure-of-arrays (SoA) data layout and OpenMP offload" << std::endl;

  if (sc == SUPERCELL_BULK)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic periodic cell in 3D." << std::endl;
      dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, PPPO + SOA_OFFSET>>(s, t);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 3D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, PPPG + SOA_OFFSET>>(s, t);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 3D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, PPPS + SOA_OFFSET>>(s, t);
      }
    }
  }
  else if (sc == SUPERCELL_SLAB)
  {
    if (s.getLattice().DiagonalOnly)
    {
      o << "    Distance computations use orthorhombic code for periodic cell in 2D." << std::endl;
      dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, PPNO + SOA_OFFSET>>(s, t);
    }
    else
    {
      if (s.getLattice().WignerSeitzRadius > s.getLattice().SimulationCellRadius)
      {
        o << "    Distance computations use general periodic cell in 2D with corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, PPNG + SOA_OFFSET>>(s, t);
      }
      else
      {
        o << "    Distance computations use general periodic cell in 2D without corner image checks." << std::endl;
        dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, PPNS + SOA_OFFSET>>(s, t);
      }
    }
  }
  else if (sc == SUPERCELL_WIRE)
  {
    o << "    Distance computations use periodic cell in one dimension." << std::endl;
    dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, SUPERCELL_WIRE + SOA_OFFSET>>(s, t);
  }
  else //open boundary condition
  {
    o << "    Distance computations use open boundary conditions in 3D." << std::endl;
    dt = std::make_unique<SoaDistanceTableABOMPTarget<RealType, DIM, SUPERCELL_OPEN + SOA_OFFSET>>(s, t);
  }

  description << o.str() << std::endl;
  return dt;
}

createDriftModifier() [1/2]

DriftModifierBase * createDriftModifier	(	xmlNodePtr	cur,
		const Communicate *	myComm
	)

create DriftModifier

Definition at line 19 of file DriftModifierBuilder.cpp.

References ParameterSet::add(), Communicate::barrier_and_abort(), and ParameterSet::put().

Referenced by QMCDriver::process(), and QMCDriverNew::QMCDriverNew().

{
  std::string ModifierName("UNR");
  ParameterSet m_param;
  m_param.add(ModifierName, "drift_modifier");
  m_param.put(cur);
  if (ModifierName != "UNR")
    myComm->barrier_and_abort("createDriftModifier unknown drift_modifier " + ModifierName);
  DriftModifierBase* DriftModifier = new DriftModifierUNR;
  return DriftModifier;
}

createDriftModifier() [2/2]

DriftModifierBase * createDriftModifier	(	const std::string &	drift_modifier_str,
		QMCTraits::RealType	unr_a
	)

Definition at line 31 of file DriftModifierBuilder.cpp.

References lowerCase().

{
  std::string dm_str(lowerCase(drift_modifier_str));
  if (dm_str != "unr")
    throw std::runtime_error("createDriftModifier unknown drift_modifier ");
  DriftModifierBase* DriftModifier = new DriftModifierUNR(unr_a);
  return DriftModifier;
}

createDynamicCoordinates()

std::unique_ptr< DynamicCoordinates > createDynamicCoordinates

(

const DynamicCoordinateKind

kind

)

create DynamicCoordinates based on kind

Definition at line 21 of file DynamicCoordinatesBuilder.cpp.

References DC_POS, and DC_POS_OFFLOAD.

{
  if (kind == DynamicCoordinateKind::DC_POS)
    return std::make_unique<RealSpacePositions>();
  else if (kind == DynamicCoordinateKind::DC_POS_OFFLOAD)
    return std::make_unique<RealSpacePositionsOMPTarget>();
  // dummy return
  return std::unique_ptr<RealSpacePositions>();
}

createElectronParticleSet()

std::unique_ptr< ParticleSet > createElectronParticleSet

(

const SimulationCell &

simulation_cell

)

Definition at line 24 of file test_hamiltonian_factory.cpp.

References SpeciesSet::addAttribute(), and SpeciesSet::addSpecies().

Referenced by TEST_CASE().

{
  auto qp = std::make_unique<ParticleSet>(simulation_cell);
  qp->setName("e");
  qp->create({2});
  qp->R[0][0] = 1.0;
  qp->R[0][1] = 2.0;
  qp->R[0][2] = 3.0;
  qp->R[1][0] = 0.0;
  qp->R[1][1] = 1.1;
  qp->R[1][2] = 2.2;

  SpeciesSet& tspecies     = qp->getSpeciesSet();
  int upIdx                = tspecies.addSpecies("u");
  int massIdx              = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx) = 1.0;

  return qp;
}

createGlobalTimer()

NewTimer & createGlobalTimer	(	const std::string &	myname,
		timer_levels	mylevel
	)

Definition at line 51 of file TimerManager.cpp.

References getGlobalTimerManager().

Referenced by TrialWaveFunction::addComponent(), QMCHamiltonian::addOperator(), applyCuspCorrection(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), qmcplusplus::ewaldref::ewaldEnergy(), QMCMain::execute(), generateCuspInfo(), and QMCMain::runQMC().

{
  return *getGlobalTimerManager().createTimer(myname, mylevel);
}

createSpline4RbyVs_temp()

std::unique_ptr<OneDimCubicSpline<T> > qmcplusplus::createSpline4RbyVs_temp	(	const LRHandlerBase *	aLR,
		T	rcut,
		const LinearGrid< T > &	agrid
	)

Definition at line 137 of file LRCoulombSingleton.cpp.

References LRHandlerBase::evaluate(), LinearGrid< T, CT >::makeClone(), and OneDimGridBase< T, CT >::size().

Referenced by LRCoulombSingleton::createSpline4RbyVs().

{
  using func_type = OneDimCubicSpline<T>;
  const int ng = agrid.size();
  std::vector<T> v(ng);
  T r = agrid[0];
  //check if the first point is not zero
  v[0] = (r > std::numeric_limits<T>::epsilon()) ? r * aLR->evaluate(r, 1.0 / r) : 0.0;
  for (int ig = 1; ig < ng - 1; ig++)
  {
    r     = agrid[ig];
    v[ig] = r * aLR->evaluate(r, 1.0 / r);
  }
  v[0]      = 2.0 * v[1] - v[2];
  v[ng - 1] = 0.0;
  auto V0   = std::make_unique<func_type>(agrid.makeClone(), v);
  T deriv   = (v[1] - v[0]) / (agrid[1] - agrid[0]);
  V0->spline(0, deriv, ng - 1, 0.0);
  return V0;
}

createSpline4RbyVsDeriv_temp()

std::unique_ptr<OneDimCubicSpline<T> > qmcplusplus::createSpline4RbyVsDeriv_temp	(	const LRHandlerBase *	aLR,
		T	rcut,
		const LinearGrid< T > &	agrid
	)

Definition at line 161 of file LRCoulombSingleton.cpp.

References LRHandlerBase::evaluate(), LinearGrid< T, CT >::makeClone(), OneDimGridBase< T, CT >::size(), and LRHandlerBase::srDf().

Referenced by LRCoulombSingleton::createSpline4RbyVsDeriv().

{
  using func_type = OneDimCubicSpline<T>;
  int ng = agrid.size();
  std::vector<T> v(ng);
  T r = agrid[0];
  //check if the first point is not zero
  v[0] = (r > std::numeric_limits<T>::epsilon()) ? r * aLR->evaluate(r, 1.0 / r) : 0.0;
  T v_val(0.0);
  T v_deriv(0.0);

  for (int ig = 1; ig < ng - 1; ig++)
  {
    r       = agrid[ig];
    v_val   = aLR->evaluate(r, 1.0 / r);
    v_deriv = aLR->srDf(r, 1 / r);

    v[ig] = v_val + v_deriv * r;
  }
  v[0]      = 2.0 * v[1] - v[2];
  v[ng - 1] = 0.0;
  auto dV0  = std::make_unique<func_type>(agrid.makeClone(), v);
  T deriv   = (v[1] - v[0]) / (agrid[1] - agrid[0]);
  dV0->spline(0, deriv, ng - 1, 0.0);
  return dV0;
}

createSYCLInOrderQueueOnDefaultDevice()

sycl::queue createSYCLInOrderQueueOnDefaultDevice

(

)

create an in-order queue using the default device

Definition at line 20 of file SYCLruntime.cpp.

References getSYCLDefaultDeviceDefaultQueue(), and queue.

Referenced by DelayedUpdateSYCL< T, T_FP >::DelayedUpdateSYCL().

{
  return sycl::queue(getSYCLDefaultDeviceDefaultQueue().get_context(), getSYCLDefaultDeviceDefaultQueue().get_device(),
                     sycl::property::queue::in_order());
}

createSYCLQueueOnDefaultDevice()

sycl::queue createSYCLQueueOnDefaultDevice

(

)

create a out-of-order queue using the default device

Definition at line 26 of file SYCLruntime.cpp.

References getSYCLDefaultDeviceDefaultQueue(), and queue.

{
  return sycl::queue(getSYCLDefaultDeviceDefaultQueue().get_context(), getSYCLDefaultDeviceDefaultQueue().get_device());
}

createWalkerController()

WalkerControlBase * createWalkerController	(	int	nwtot,
		Communicate *	comm,
		xmlNodePtr	cur,
		bool	reconfig = false
	)

function to create WalkerControlBase or its derived class

Parameters

current

number of walkers

set of parameters

Definition at line 28 of file WalkerControlFactory.cpp.

References ParameterSet::add(), app_log(), comm, omp_get_max_threads(), ParameterSet::put(), WalkerControlBase::set_method(), WalkerControlBase::setMinMax(), and Communicate::size().

Referenced by SimpleFixedNodeBranch::initWalkerController(), and SimpleFixedNodeBranch::resetRun().

{
  app_log() << "  Creating WalkerController: target  number of walkers = " << nwtot << std::endl;
  ///set of parameters
  int nmax = 0;
  std::string reconfigopt("no");
  ParameterSet m_param;
  m_param.add(nwtot, "targetWalkers");
  m_param.add(nwtot, "targetwalkers");
  m_param.add(nmax, "max_walkers");
  m_param.add(reconfigopt, "reconfiguration");
  m_param.put(cur);
  //if(nmax<0) nmax=2*nideal;
  //if(nmin<0) nmin=nideal/2;
  WalkerControlBase* wc = 0;
  int ncontexts         = comm->size();
  if (reconfigopt != "no" && reconfigopt != "runwhileincorrect")
    throw std::runtime_error("Reconfiguration is currently broken and gives incorrect results. Use dynamic "
                             "population control by setting reconfiguration=\"no\" or removing the reconfiguration "
                             "option from the DMC input section. If accessing the broken reconfiguration code path "
                             "is still desired, set reconfiguration to \"runwhileincorrect\" instead of \"yes\".");
  //bool fixw             = (reconfig || reconfigopt == "yes" || reconfigopt == "pure");
  bool fixw = (reconfig || reconfigopt == "runwhileincorrect");
  if (fixw)
  {
    int nwloc = std::max(omp_get_max_threads(), nwtot / ncontexts);
    nwtot     = nwloc * ncontexts;
  }
#if defined(HAVE_MPI)
  if (ncontexts > 1)
  {
    if (fixw)
    {
      app_log() << "  Using WalkerReconfigurationMPI for population control." << std::endl;
      wc = new WalkerReconfigurationMPI(comm);
    }
    else
    {
      app_log() << "  Using WalkerControlMPI for dynamic population control." << std::endl;
      wc = new WalkerControlMPI(comm);
    }
  }
  else
#endif
  {
    if (fixw)
    {
      app_log() << "  Using WalkerReconfiguration for population control." << std::endl;
      wc = new WalkerReconfiguration(comm);
    }
    else
    {
      app_log() << "  Using WalkerControlBase for dynamic population control." << std::endl;
      wc = new WalkerControlBase(comm);
    }
  }
  wc->set_method(fixw);
  wc->setMinMax(nwtot, nmax);
  return wc;
}

cross()

TinyVector<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::cross ( const TinyVector< T1, D > &  lhs, const TinyVector< T2, D > &  rhs  )

inline

Definition at line 200 of file TinyVector.h.

Referenced by OTCross< TinyVector< T1, 3 >, TinyVector< T2, 3 > >::apply(), and LatticeAnalyzer< T, 3 >::calcSimulationCellRadius().

{
  return OTCross<TinyVector<T1, D>, TinyVector<T2, D>>::apply(lhs, rhs);
}

CUDAallocator_device_mem_allocated()

std::atomic<size_t> qmcplusplus::CUDAallocator_device_mem_allocated

(

0

)

cudaErrorCheck() [1/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(dev_lu.data(), lu.data(), sizeof(decltype(lu)::value_type) *lu.size(), cudaMemcpyHostToDevice, hstream)	,
		"cudaMemcpyAsync failed copying log_values to device"
	)

Referenced by qmcplusplus::compute::add_delay_list_save_sigma_VGL_batched(), CUDAManagedAllocator< T >::allocate(), OMPallocator< Value >::allocate(), CUDAAllocator< T_FP >::allocate(), CUDAHostAllocator< T_FP >::allocate(), CUDALockedPageAllocator< T, ULPHA >::allocate(), qmcplusplus::compute::applyW_batched(), qmcplusplus::compute::calcGradients_batched(), qmcplusplus::compute::BLAS::copy_batched(), qmcplusplus::compute::copyAinvRow_saveGL_batched(), CUDAAllocator< T_FP >::copyDeviceToDevice(), CUDAAllocator< T_FP >::copyFromDevice(), CUDAAllocator< T_FP >::copyToDevice(), CUDADeviceManager::CUDADeviceManager(), CUDAfill_n(), CUDAHandles::CUDAHandles(), cuSolverInverter< T_FP >::cuSolverInverter(), CUDAManagedAllocator< T >::deallocate(), OMPallocator< Value >::deallocate(), CUDAAllocator< T_FP >::deallocate(), CUDAHostAllocator< T_FP >::deallocate(), CUDALockedPageAllocator< T, ULPHA >::deallocate(), Queue< PlatformKind::CUDA >::enqueueD2H(), Queue< PlatformKind::CUDA >::enqueueH2D(), qmcplusplus::compute::BLAS::gemv_batched(), qmcplusplus::compute::BLAS::ger_batched(), DelayedUpdateCUDA< T, T_FP >::getInvRow(), DelayedUpdateCUDA< T, T_FP >::initializeInv(), cuSolverInverter< T_FP >::invert_transpose(), rocSolverInverter< T_FP >::invert_transpose(), DiracMatrixComputeCUDA< VALUE_FP >::invert_transpose(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog_stride(), DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), Queue< PlatformKind::CUDA >::Queue(), rocSolverInverter< T_FP >::rocSolverInverter(), ScopedProfiler::ScopedProfiler(), Queue< PlatformKind::CUDA >::sync(), TEST_CASE(), DelayedUpdateCUDA< T, T_FP >::updateInvMat(), CUDAHandles::~CUDAHandles(), cuSolverInverter< T_FP >::~cuSolverInverter(), Queue< PlatformKind::CUDA >::~Queue(), rocSolverInverter< T_FP >::~rocSolverInverter(), and ScopedProfiler::~ScopedProfiler().

cudaErrorCheck() [2/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(dev_lu2.data(), lu2.data(), sizeof(decltype(lu2)::value_type) *lu2.size(), cudaMemcpyHostToDevice, hstream)	,
		"cudaMemcpyAsync failed copying log_values to device"
	)

cudaErrorCheck() [3/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(dev_lus.data(), lus.data(), sizeof(decltype(lus)::value_type) *lus.size(), cudaMemcpyHostToDevice, hstream)	,
		"cudaMemcpyAsync failed copying log_values to device"
	)

cudaErrorCheck() [4/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(dev_pivots.data(), pivots.data(), sizeof(int) *pivots.size(), cudaMemcpyHostToDevice, hstream)	,
		"cudaMemcpyAsync failed copying log_values to device"
	)

cudaErrorCheck() [5/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(log_values.data(), dev_log_values.data(), sizeof(std::complex< double >) *2, cudaMemcpyDeviceToHost, hstream)	,
		"cudaMemcpyAsync failed copying log_values from device"
	)

cudaErrorCheck() [6/12]

cudaErrorCheck	(	cudaStreamSynchronize(hstream)	,
		"cudaStreamSynchronize failed!"
	)

cudaErrorCheck() [7/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(devM_vec.data(), M_vec.data(), sizeof(decltype(M_vec)::value_type) *M_vec.size(), cudaMemcpyHostToDevice, hstream)	,
		"cudaMemcpyAsync failed copying M to device"
	)

cudaErrorCheck() [8/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(devM2_vec.data(), M2_vec.data(), sizeof(decltype(M2_vec)::value_type) *M2_vec.size(), cudaMemcpyHostToDevice, hstream)	,
		"cudaMemcpyAsync failed copying M2 to device"
	)

cudaErrorCheck() [9/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(devMs.data(), Ms.data(), sizeof(decltype(Ms)::value_type) *Ms.size(), cudaMemcpyHostToDevice, hstream)	,
		"cudaMemcpyAsync failed copying Ms to device"
	)

cudaErrorCheck() [10/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(M_vec.data(), devM_vec.data(), sizeof(decltype(M_vec)::value_type) *M_vec.size(), cudaMemcpyDeviceToHost, hstream)	,
		"cudaMemcpyAsync failed copying invM from device"
	)

cudaErrorCheck() [11/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(M2_vec.data(), devM2_vec.data(), sizeof(decltype(M2_vec)::value_type) *M2_vec.size(), cudaMemcpyDeviceToHost, hstream)	,
		"cudaMemcpyAsync failed copying invM from device"
	)

cudaErrorCheck() [12/12]

qmcplusplus::cudaErrorCheck	(	cudaMemcpyAsync(pivots.data(), dev_pivots.data(), sizeof(int) *pivots.size(), cudaMemcpyDeviceToHost, hstream)	,
		"cudaMemcpyAsync failed copying pivots from device"
	)

CUDAfill_n()

void CUDAfill_n	(	T *	ptr,
		size_t	n,
		const T &	value
	)

fill device memory with a given value.

Parameters

ptr	pointer to device memory
n	size of type T elemements desired value. Due to cudaMemset limitation. Only filling 0 is supported.

this function is only intended to prevent NaN in containers when device memory segments are allocated. do not use outside allocators.

Definition at line 20 of file CUDAfill.cpp.

References cudaErrorCheck(), cudaMemset, and n.

Referenced by qmc_allocator_traits< qmcplusplus::CUDAAllocator< T > >::fill_n().

{
  if (value != T())
    throw std::runtime_error("CUDAfill_n doesn't support fill non T() values!");
  // setting 0 value on each byte should be 0 for int, float and double.
  cudaErrorCheck(cudaMemset(ptr, 0, n * sizeof(T)), "Memset failed in CUDAfill_n!");
}

CUDAfill_n< double >()

template void CUDAfill_n< double >	(	double *	ptr,
		size_t	n,
		const double &	value
	)

CUDAfill_n< float >()

template void CUDAfill_n< float >	(	float *	ptr,
		size_t	n,
		const float &	value
	)

CUDAfill_n< int >()

template void CUDAfill_n< int >	(	int *	ptr,
		size_t	n,
		const int &	value
	)

CUDAfill_n< size_t >()

template void CUDAfill_n< size_t >	(	size_t *	ptr,
		size_t	n,
		const size_t &	value
	)

CUDAfill_n< std::complex< double > >()

template void CUDAfill_n< std::complex< double > >	(	std::complex< double > *	ptr,
		size_t	n,
		const std::complex< double > &	value
	)

CUDAfill_n< std::complex< float > >()

template void CUDAfill_n< std::complex< float > >	(	std::complex< float > *	ptr,
		size_t	n,
		const std::complex< float > &	value
	)

delete_iter()

void qmcplusplus::delete_iter ( IT  first, IT  last  )

inline

delete the pointers in [first,last)

Definition at line 22 of file IteratorUtility.h.

Referenced by SPOSetInfo::clear(), SPOSetInfoSimple< qmcplusplus::SHOState >::clear(), DensityMatrices1B::finalize(), TraceSamples< std::complex< TraceReal > >::finalize(), QMCCostFunction::getConfigurations(), QMCCostFunctionBatched::getConfigurations(), CloneManager::~CloneManager(), CSUpdateBase::~CSUpdateBase(), EnergyDensityEstimator::~EnergyDensityEstimator(), QMCCostFunction::~QMCCostFunction(), QMCCostFunctionBase::~QMCCostFunctionBase(), SPOSetInfo::~SPOSetInfo(), and SPOSetInfoSimple< qmcplusplus::SHOState >::~SPOSetInfoSimple().

{
  while (first != last)
  {
    if (*first)
      delete *first;
    ++first;
  }
}

derivYlmSpherical()

void qmcplusplus::derivYlmSpherical ( const int  l, const int  m, const TinyVector< T, 3 > &  r, std::complex< T > &  theta_deriv, std::complex< T > &  phi_deriv, const bool  conj  )

inline

calculate the derivative of a Ylm with respect to theta and phi param[in] l: angular momentum param[in] m: magnetic quantum number param[in] r: cartesian position align with [z,x,y].

note: MUST BE UNIT VECTOR to be consistent with Ylm above param[out] theta_deriv: derivative of Ylm with respect to theta param[out] phi_deriv: derivative of Ylm with respect to phi param[in] conj: true if we are taking derivatives of conj(Ylm)

Definition at line 115 of file Ylm.h.

References acos(), atan2(), conj(), cos(), qmcplusplus::Units::distance::m, sin(), sqrt(), tan(), and Ylm().

Referenced by sphericalHarmonicGrad(), and TEST_CASE().

{
  T theta                = std::acos(r[0]);
  T phi                  = std::atan2(r[2], r[1]);
  std::complex<T> emiphi = std::complex<T>(std::cos(phi), -std::sin(phi));
  theta_deriv            = static_cast<T>(m) / std::tan(theta) * Ylm(l, m, r);
  theta_deriv += std::sqrt(static_cast<T>((l - m) * (l + m + 1))) * emiphi * Ylm(l, m + 1, r);
  phi_deriv = std::complex<T>(0.0, static_cast<T>(m)) * Ylm(l, m, r);
  if (conj)
  {
    theta_deriv = std::conj(theta_deriv);
    phi_deriv   = std::conj(phi_deriv);
  }
}

det() [1/4]

Tensor<T, D>::Type_t qmcplusplus::det ( const Tensor< T, D > &  a )

inline

Definition at line 838 of file TensorOps.h.

Referenced by DiracDeterminant< DU_TYPE >::acquireResource(), MultiDiracDeterminant::acquireResource(), DiracDeterminantBatched< PL, VT, FPVT >::acquireResource(), EinsplineSetBuilder::AnalyzeTwists2(), SlaterDetBuilder::buildComponent(), WaveFunctionTester::checkGradientAtConfiguration(), MultiSlaterDetTableMethod::createResource(), MultiSlaterDetTableMethod::evaluateMultiDiracDeterminantDerivatives(), MultiSlaterDetTableMethod::evaluateMultiDiracDeterminantDerivativesWF(), qmcplusplus::ewaldref::ewaldSum(), ExpFitClass< M >::Fit(), ExpFitClass< M >::FitCusp(), EshdfFile::getPtvs(), SpaceGrid::initialize_rectilinear(), inverse(), SlaterDetWithBackflow::isOptimizable(), SlaterDet::isOptimizable(), qmcplusplus::ewaldref::madelungSum(), SlaterDetWithBackflow::makeClone(), MultiSlaterDetTableMethod::makeClone(), SlaterDet::makeClone(), MultiSlaterDetTableMethod::mw_accept_rejectMove(), DiracDeterminantBatched< PL, VT, FPVT >::mw_accept_rejectMove(), DiracDeterminantBatched< PL, VT, FPVT >::mw_calcRatio(), MultiSlaterDetTableMethod::mw_calcRatio(), DiracDeterminantBatched< PL, VT, FPVT >::mw_completeUpdates(), DiracDeterminantBatched< PL, VT, FPVT >::mw_evalGrad(), MultiSlaterDetTableMethod::mw_evalGrad_impl(), DiracDeterminantBatched< PL, VT, FPVT >::mw_evalGradWithSpin(), MultiDiracDeterminant::mw_evaluateDetsAndGradsForPtclMove(), MultiDiracDeterminant::mw_evaluateDetsForPtclMove(), DiracDeterminantBatched< PL, VT, FPVT >::mw_evaluateGL(), MultiDiracDeterminant::mw_evaluateGrads(), DiracDeterminantBatched< PL, VT, FPVT >::mw_evaluateLog(), DiracDeterminant< DU_TYPE >::mw_evaluateRatios(), DiracDeterminantBatched< PL, VT, FPVT >::mw_evaluateRatios(), DiracDeterminantBatched< PL, VT, FPVT >::mw_invertPsiM(), MultiSlaterDetTableMethod::mw_prepareGroup(), DiracDeterminant< DU_TYPE >::mw_ratioGrad(), MultiSlaterDetTableMethod::mw_ratioGrad(), DiracDeterminantBatched< PL, VT, FPVT >::mw_ratioGrad(), DiracDeterminantBatched< PL, VT, FPVT >::mw_ratioGradWithSpin(), DiracDeterminantBatched< PL, VT, FPVT >::mw_recompute(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), DiracDeterminant< DU_TYPE >::releaseResource(), DiracDeterminantBatched< PL, VT, FPVT >::releaseResource(), CrystalLattice< ST, 3 >::reset(), NESpaceGrid< REAL >::someMoreAxisGridStuff(), and TWF().

{
  // to implement the general case here
  return 0;
}

det() [2/4]

Tensor<T, 1>::Type_t qmcplusplus::det ( const Tensor< T, 1 > &  a )

inline

Definition at line 848 of file TensorOps.h.

{
  return a(0, 0);
}

det() [3/4]

Tensor<T, 2>::Type_t qmcplusplus::det ( const Tensor< T, 2 > &  a )

inline

Definition at line 857 of file TensorOps.h.

{
  return a(0, 0) * a(1, 1) - a(0, 1) * a(1, 0);
}

det() [4/4]

Tensor<T, 3>::Type_t qmcplusplus::det ( const Tensor< T, 3 > &  a )

inline

Definition at line 866 of file TensorOps.h.

{
  return a(0, 0) * (a(1, 1) * a(2, 2) - a(1, 2) * a(2, 1)) + a(0, 1) * (a(1, 2) * a(2, 0) - a(1, 0) * a(2, 2)) +
      a(0, 2) * (a(1, 0) * a(2, 1) - a(1, 1) * a(2, 0));
}

det_col_update()

void qmcplusplus::det_col_update ( T *restrict  pinv, const T *restrict  tv, int  m, int  colchanged, T  c_ratio, T *restrict  temp, T *restrict  rcopy  )

inline

Definition at line 89 of file determinant_operators.h.

References BLAS::cone, BLAS::copy(), BLAS::gemv(), BLAS::ger(), and qmcplusplus::Units::distance::m.

Referenced by InverseUpdateByColumn().

{
  const T cone(1);
  c_ratio = cone / c_ratio;
  BLAS::gemv('N', m, m, c_ratio, pinv, m, tv, 1, T(), temp, 1);
  temp[colchanged] = cone - c_ratio;
  BLAS::copy(m, pinv + colchanged, m, rcopy, 1);
  BLAS::ger(m, m, -1.0, temp, 1, rcopy, 1, pinv, m);
}

det_row_update()

void qmcplusplus::det_row_update ( T *restrict  pinv, const T *restrict  tv, int  m, int  rowchanged, T  c_ratio, T *restrict  temp, T *restrict  rcopy  )

inline

Definition at line 72 of file determinant_operators.h.

References BLAS::gemv(), BLAS::ger(), and qmcplusplus::Units::distance::m.

Referenced by InverseUpdateByRow().

{
  //const T ratio_inv(1.0/c_ratio);
  c_ratio = T(1) / c_ratio;
  BLAS::gemv('T', m, m, c_ratio, pinv, m, tv, 1, const_traits<T>::zero(), temp, 1);
  temp[rowchanged] = const_traits<T>::one() - c_ratio;
  memcpy(rcopy, pinv + m * rowchanged, m * sizeof(T));
  BLAS::ger(m, m, const_traits<T>::minus_one(), rcopy, 1, temp, 1, pinv, m);
}

Determinant()

T qmcplusplus::Determinant ( T *restrict  x, int  n, int  m, int *restrict  pivot  )

inline

determinant of a matrix

Parameters

x	starting address of an n-by-m matrix
n	rows
m	cols
pivot	integer pivot array

Returns

determinant

Definition at line 141 of file DeterminantOperators.h.

References LUFactorization(), qmcplusplus::Units::distance::m, and n.

Referenced by SmallMatrixDetCalculator< ValueType >::evaluate().

{
  T detvalue(1.0);
  LUFactorization(n, m, x, n, pivot);
  for (int i = 0, ip = 1; i < m; i++, ip++)
  {
    if (pivot[i] == ip)
      detvalue *= x[i * m + i];
    else
      detvalue *= -x[i * m + i];
  }
  return detvalue;
}

determineDefaultDeviceNum()

int qmcplusplus::determineDefaultDeviceNum ( int  num_devices, int  rank_id, int  num_ranks  )

inline

distribute MPI ranks among devices

the amount of MPI ranks for each device differs by 1 at maximum. larger id has more MPI ranks.

Definition at line 24 of file determineDefaultDeviceNum.h.

References num_ranks.

Referenced by CUDADeviceManager::CUDADeviceManager(), OMPDeviceManager::OMPDeviceManager(), and SYCLDeviceManager::SYCLDeviceManager().

{
  if (num_ranks < num_devices)
    num_devices = num_ranks;
  // ranks are equally distributed among devices
  int min_ranks_per_device = num_ranks / num_devices;
  int residual             = num_ranks % num_devices;
  int assigned_device_id;
  if (rank_id < min_ranks_per_device * (num_devices - residual))
    assigned_device_id = rank_id / min_ranks_per_device;
  else
    assigned_device_id = (rank_id + num_devices - residual) / (min_ranks_per_device + 1);
  return assigned_device_id;
}

DetRatioByColumn()

MatA::value_type qmcplusplus::DetRatioByColumn ( const MatA &  Minv, const VecB &  newv, int  colchanged  )

inline

determinant ratio with a column substitution

Parameters

Minv	inverse matrix
newv	column vector
colchanged	column index to be replaced

Returns

Definition at line 232 of file DeterminantOperators.h.

References qmcplusplus::simd::dot().

Referenced by MultiDiracDeterminant::evaluateDetsAndGradsForPtclMove(), MultiDiracDeterminant::evaluateDetsAndGradsForPtclMoveWithSpin(), MultiDiracDeterminant::evaluateDetsForPtclMove(), AGPDeterminant::ratio(), and AGPDeterminant::ratioDown().

{
  //use BLAS dot since the stride is not uniform
  return simd::dot(Minv.cols(), Minv.data() + colchanged, Minv.cols(), newv.data(), 1);
}

DetRatioByRow()

MatA::value_type qmcplusplus::DetRatioByRow ( const MatA &  Minv, const VecB &  newv, int  rowchanged  )

inline

determinant ratio with a row substitution

Parameters

Minv	inverse matrix
newv	row vector
rowchanged	row index to be replaced

Returns

Definition at line 219 of file DeterminantOperators.h.

References qmcplusplus::simd::dot().

Referenced by AGPDeterminant::ratio(), and AGPDeterminant::ratioUp().

{
  return simd::dot(Minv[rowchanged], newv.data(), Minv.cols());
  //return BLAS::dot(Minv.cols(),Minv[rowchanged],newv.data());
}

dev_infos()

std::vector<int, CUDAAllocator<int> > qmcplusplus::dev_infos

(

pivots.

size()

)

Referenced by TEST_CASE().

dev_log_values()

std::vector<StdComp, CUDAAllocator<StdComp> > qmcplusplus::dev_log_values

(

batch_size

)

Referenced by TEST_CASE().

dev_lu()

std::vector<StdComp, CUDAHostAllocator<StdComp> > qmcplusplus::dev_lu

(

lu.

size()

)

Referenced by TEST_CASE().

dev_lu2()

std::vector<StdComp, CUDAHostAllocator<StdComp> > qmcplusplus::dev_lu2

(

lu2.

size()

)

dev_lus()

std::vector<StdComp*, CUDAAllocator<StdComp*> > qmcplusplus::dev_lus

(

batch_size

)

Referenced by TEST_CASE().

dev_pivots()

std::vector< int, CUDAAllocator< int > > dev_pivots

(

pivots.

size()

)

Referenced by TEST_CASE().

devM2_vec()

std::vector<double, CUDAAllocator<double> > qmcplusplus::devM2_vec

(

M2_vec.

size()

)

devM_vec()

std::vector<double, CUDAAllocator<double> > qmcplusplus::devM_vec

(

M_vec.

size()

)

Referenced by TEST_CASE().

devMs()

std::vector<double*, CUDAAllocator<double*> > qmcplusplus::devMs

(

Ms.

size()

)

Referenced by TEST_CASE().

dlaplacian() [1/2]

T qmcplusplus::dlaplacian ( const TinyVector< T, D > &  g, const T  l, const TinyVector< T, D > &  gg, const T  gl, const T  ideriv  )

inline

Convenience function to compute .

Parameters

g	OHMMS_DIM dimensional vector for .
l	A number, representing .
gg	OHMMS_DIM dimensional vector containing .
gl	A number, representing
ideriv	A number, representing

Returns

A number corresponding to

Definition at line 51 of file BareKineticHelper.h.

References dot().

Referenced by BareKineticEnergy::evaluateWithIonDerivs().

{
  return gl + l * ideriv + 2.0 * dot(g, gg) + dot(g, g) * ideriv;
}

dlaplacian() [2/2]

T qmcplusplus::dlaplacian ( const TinyVector< std::complex< T >, D > &  g, const std::complex< T >  l, const TinyVector< std::complex< T >, D > &  gg, const std::complex< T >  gl, const std::complex< T >  ideriv  )

inline

Definition at line 57 of file BareKineticHelper.h.

References OTCDot< T1, T2, D >::apply().

{
  std::complex<T> l_times_ideriv                = l * ideriv;
  TinyVector<std::complex<T>, D> g_times_ideriv = g * ideriv;

  return gl.real() + l_times_ideriv.real() + 2.0 * OTCDot<T, T, D>::apply(g, gg) +
      OTCDot<T, T, D>::apply(g, g_times_ideriv);
}

DMCBatched::advanceWalkers< CoordsType::POS >()

template void qmcplusplus::DMCBatched::advanceWalkers< CoordsType::POS >	(	const StateForThread &	sft,
		Crowd &	crowd,
		DriverTimers &	timers,
		DMCTimers &	dmc_timers,
		ContextForSteps &	step_context,
		bool	recompute,
		bool	accumulate_this_step
	)

DMCBatched::advanceWalkers< CoordsType::POS_SPIN >()

template void qmcplusplus::DMCBatched::advanceWalkers< CoordsType::POS_SPIN >	(	const StateForThread &	sft,
		Crowd &	crowd,
		DriverTimers &	timers,
		DMCTimers &	dmc_timers,
		ContextForSteps &	step_context,
		bool	recompute,
		bool	accumulate_this_step
	)

doSOECPotentialTest()

void qmcplusplus::doSOECPotentialTest

(

bool

use_VPs

)

Definition at line 75 of file test_SOECPotential.cpp.

References SpeciesSet::addAttribute(), SOECPotential::addComponent(), TrialWaveFunction::addComponent(), SpeciesSet::addSpecies(), TestSOECPotential::addVPs(), Matrix< T, Alloc >::begin(), RadialJastrowBuilder::buildComponent(), CHECK(), Matrix< T, Alloc >::cols(), OHMMS::Controller, TestSOECPotential::copyGridUnrotatedForTest(), ParticleSet::create(), SOECPotential::createResource(), TrialWaveFunction::createResource(), ParticleSet::createSK(), TestSOECPotential::didGridChange(), doc, TestSOECPotential::evalFast(), qmcplusplus::testing::getParticularListener(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), lattice, SOECPotential::makeClone(), TrialWaveFunction::makeClone(), TestSOECPotential::mw_evaluateImpl(), TrialWaveFunction::mw_evaluateLog(), ParticleSet::mw_update(), qmcplusplus::hdf::num_walkers, okay, OMPTARGET, Libxml2Document::parseFromString(), ECPComponentBuilder::pp_so, ParticleSet::R, ECPComponentBuilder::read_pp_file(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), SOECPotential::setRandomGenerator(), ParticleSet::setSpinor(), ParticleSet::spins, and ParticleSet::update().

Referenced by TEST_CASE().

{
  using Real         = QMCTraits::RealType;
  using FullPrecReal = QMCTraits::FullPrecRealType;
  using Value        = QMCTraits::ValueType;
  using Pos          = QMCTraits::PosType;
  using testing::getParticularListener;

  Communicate* c = OHMMS::Controller;

  //Cell definition:

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = false; // periodic
  lattice.R.diagonal(20);
  lattice.LR_dim_cutoff = 15;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_uptr = std::make_unique<ParticleSet>(simulation_cell);
  ParticleSet& ions(*ions_uptr);
  ParticleSet& elec(*elec_uptr);
  ions.setName("ion0");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  int iatnumber                 = ion_species.addAttribute("atomic_number");
  ion_species(pChargeIdx, pIdx) = 0;
  ion_species(iatnumber, pIdx)  = 1;
  ions.createSK();

  elec.setName("e");
  elec.setSpinor(true);
  elec.create({2});
  elec.R[0]  = {0.138, -0.24, 0.216};
  elec.R[1]  = {-0.216, 0.24, -0.138};
  elec.spins = {0.2, 0.51};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();

  ions.resetGroups();
  elec.resetGroups();

  ParticleSet elec2(elec);
  elec2.update();

  RefVector<ParticleSet> ptcls{elec, elec2};
  RefVectorWithLeader<ParticleSet> p_list(elec, ptcls);
  ResourceCollection pset_res("test_pset_res");
  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);

  std::vector<Pos> kup, kdn;
  std::vector<Real> k2up, k2dn;
  QMCTraits::IndexType nelec = elec.getTotalNum();
  REQUIRE(nelec == 2);

  kup.resize(nelec);
  kup[0] = Pos(1, 1, 1);
  kup[1] = Pos(2, 2, 2);

  kdn.resize(nelec);
  kdn[0] = Pos(2, 2, 2);
  kdn[1] = Pos(1, 1, 1);

  auto spo_up = std::make_unique<FreeOrbital>("free_orb_up", kup);
  auto spo_dn = std::make_unique<FreeOrbital>("free_orb_dn", kdn);

  auto spinor_set = std::make_unique<SpinorSet>("free_orb_spinor");
  spinor_set->set_spos(std::move(spo_up), std::move(spo_dn));
  QMCTraits::IndexType norb = spinor_set->getOrbitalSetSize();
  REQUIRE(norb == 2);

  auto dd = std::make_unique<DiracDeterminantBatched<PlatformKind::OMPTARGET, QMCTraits::ValueType,
                                                     QMCTraits::QTFull::ValueType>>(std::move(spinor_set), 0, nelec);
  std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets;
  dirac_dets.push_back(std::move(dd));
  auto sd = std::make_unique<SlaterDet>(elec, std::move(dirac_dets));
  psi.addComponent(std::move(sd));

  //Add the two body jastrow, parameters from test_J2_bspline
  //adding jastrow will allow for adding WF parameter derivatives since FreeOrbital doesn't
  //support that
  const char* particles = R"(<tmp>
  <jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
      <correlation speciesA="u" speciesB="u" rcut="5" size="5">
      <coefficients id="uu" type="Array"> 0.02904699284 -0.1004179 -0.1752703883 -0.2232576505 -0.2728029201</coefficients>
        </correlation>
  </jastrow>
  </tmp>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();
  xmlNodePtr jas2 = xmlFirstElementChild(root);
  RadialJastrowBuilder jastrow(c, elec);
  psi.addComponent(jastrow.buildComponent(jas2));

  std::unique_ptr<TrialWaveFunction> psi_clone = psi.makeClone(elec2);
  RefVectorWithLeader<TrialWaveFunction> twf_list(psi, {psi, *psi_clone});
  ResourceCollection twf_res("test_twf_res");
  psi.createResource(twf_res);
  ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, twf_list);

  //Now we set up the SO ECP component.
  SOECPotential so_ecp(ions, elec, psi, false);
  ECPComponentBuilder ecp_comp_builder("test_read_soecp", c);
  okay = ecp_comp_builder.read_pp_file("so_ecp_test.xml");
  REQUIRE(okay);
  UPtr<SOECPComponent> so_ecp_comp = std::move(ecp_comp_builder.pp_so);
  so_ecp.addComponent(0, std::move(so_ecp_comp));
  UPtr<OperatorBase> so_ecp2_ptr = so_ecp.makeClone(elec2, *psi_clone);
  auto& so_ecp2                  = dynamic_cast<SOECPotential&>(*so_ecp2_ptr);

  StdRandom<FullPrecReal> rng(10101);
  StdRandom<FullPrecReal> rng2(10201);
  so_ecp.setRandomGenerator(&rng);
  so_ecp2.setRandomGenerator(&rng2);

  RefVector<OperatorBase> so_ecps{so_ecp, so_ecp2};
  RefVectorWithLeader<OperatorBase> o_list(so_ecp, so_ecps);
  if (use_VPs)
    testing::TestSOECPotential::addVPs(o_list, p_list);
  ResourceCollection so_ecp_res("test_so_ecp_res");
  so_ecp.createResource(so_ecp_res);
  ResourceCollectionTeamLock<OperatorBase> so_ecp_lock(so_ecp_res, o_list);

  testing::TestSOECPotential::copyGridUnrotatedForTest(so_ecp);
  testing::TestSOECPotential::copyGridUnrotatedForTest(so_ecp2);

  CHECK(!testing::TestSOECPotential::didGridChange(so_ecp));
  CHECK(!testing::TestSOECPotential::didGridChange(so_ecp2));

  int num_walkers = 2;
  int max_values  = 10;
  Matrix<Real> local_pots(num_walkers, max_values);
  Matrix<Real> local_pots2(num_walkers, max_values);
  std::vector<ListenerVector<Real>> listeners;
  listeners.emplace_back("sopotential", getParticularListener(local_pots));
  listeners.emplace_back("sopotential", getParticularListener(local_pots2));

  Matrix<Real> ion_pots(num_walkers, max_values);
  Matrix<Real> ion_pots2(num_walkers, max_values);
  std::vector<ListenerVector<Real>> ion_listeners;
  ion_listeners.emplace_back("sopotential", getParticularListener(ion_pots));
  ion_listeners.emplace_back("sopotential", getParticularListener(ion_pots2));

  ParticleSet::mw_update(p_list);
  TrialWaveFunction::mw_evaluateLog(twf_list, p_list);

  ListenerOption<Real> listener_opt{listeners, ion_listeners};
  testing::TestSOECPotential::mw_evaluateImpl(so_ecp, o_list, twf_list, p_list, listener_opt, true);

  //use single walker API to get reference value
  auto value = o_list[0].evaluateDeterministic(p_list[0]);

  //also check whether or not reference value from single_walker API is actually correct
  //this value comes directly from the reference code soecp_eval_reference.cpp
  CHECK(value == Approx(-3.530511241));

  CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(value));
  CHECK(std::accumulate(local_pots2.begin(), local_pots2.begin() + local_pots2.cols(), 0.0) == Approx(value));
  CHECK(std::accumulate(ion_pots.begin(), ion_pots.begin() + ion_pots.cols(), 0.0) == Approx(value));
  CHECK(std::accumulate(ion_pots2.begin(), ion_pots2.begin() + ion_pots2.cols(), 0.0) == Approx(value));

  //Now lets try out the fast implementation
  if (use_VPs)
  {
    value = 0.0;
    SOECPotential so_ecp_exact(ions, elec, psi, true);
    //srule is 0 for exact evaluation
    ECPComponentBuilder ecp_comp_builder("test_read_soecp", c, -1, -1, 0);
    okay = ecp_comp_builder.read_pp_file("so_ecp_test.xml");
    REQUIRE(okay);
    UPtr<SOECPComponent> so_ecp_comp = std::move(ecp_comp_builder.pp_so);
    so_ecp_exact.addComponent(0, std::move(so_ecp_comp));
    testing::TestSOECPotential::evalFast(so_ecp_exact, elec, value);
    CHECK(value == Approx(-3.530511241));
  }

  CHECK(!testing::TestSOECPotential::didGridChange(so_ecp));
  CHECK(!testing::TestSOECPotential::didGridChange(so_ecp2));

  elec.R[0] = {0.05, 0.0, -0.05};
  elec.update();
  testing::TestSOECPotential::mw_evaluateImpl(so_ecp, o_list, twf_list, p_list, listener_opt, true);

  CHECK(!testing::TestSOECPotential::didGridChange(so_ecp));
  CHECK(!testing::TestSOECPotential::didGridChange(so_ecp2));
  auto value2 = o_list[0].evaluateDeterministic(elec);

  CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(value2));
  // check the second walker which will be unchanged.
  CHECK(std::accumulate(local_pots2[1], local_pots2[1] + local_pots2.cols(), 0.0) == Approx(value));
}

Dot() [1/2]

T qmcplusplus::Dot ( const ParticleAttrib< TinyVector< T, D >> &  pa, const ParticleAttrib< TinyVector< T, D >> &  pb  )

inline

Definition at line 122 of file ParticleAttribOps.h.

References dot().

Referenced by DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), complex_test_case(), ACForce::compute_regularizer_f(), double_test_case(), BareKineticEnergy::evaluate(), BareKineticEnergy::evaluate_orig(), DiracDeterminantWithBackflow::evaluateDerivatives(), J1Spin< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivatives(), BareKineticEnergy::evaluateWithIonDerivs(), getDriftScale(), normalize(), WaveFunctionTester::runZeroVarianceTest(), TEST_CASE(), test_J3_polynomial3D(), and BackflowTransformation::testPbyP().

{
  T sum = 0;
  for (int i = 0; i < pa.size(); i++)
  {
    sum += dot(pa[i], pb[i]);
  }
  return sum;
}

Dot() [2/2]

T qmcplusplus::Dot ( const ParticleAttrib< TinyVector< std::complex< T >, D >> &  pa, const ParticleAttrib< TinyVector< std::complex< T >, D >> &  pb  )

inline

Definition at line 133 of file ParticleAttribOps.h.

References OTCDot< T1, T2, D >::apply().

{
  T sum = 0;
  for (int i = 0; i < pa.size(); i++)
  {
    sum += OTCDot<T, T, D>::apply(pa[i], pb[i]);
  }
  return sum;
}

dot() [1/16]

BinaryReturn<T1, T2, OpMultiply>::Type_t qmcplusplus::dot ( const TinyVector< T1, D > &  lhs, const TinyVector< T2, D > &  rhs  )

inline

Definition at line 190 of file TinyVector.h.

{
  return OTDot<TinyVector<T1, D>, TinyVector<T2, D>>::apply(lhs, rhs);
}

dot() [2/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const SymTensor< T1, D > &  lhs, const SymTensor< T2, D > &  rhs  )

inline

Definition at line 388 of file SymTensor.h.

{
  return OTDot<SymTensor<T1, D>, SymTensor<T2, D>>::apply(lhs, rhs);
}

dot() [3/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const SymTensor< T1, D > &  lhs, const Tensor< T2, D > &  rhs  )

inline

Definition at line 395 of file SymTensor.h.

{
  return OTDot<SymTensor<T1, D>, Tensor<T2, D>>::apply(lhs, rhs);
}

dot() [4/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const Tensor< T1, D > &  lhs, const SymTensor< T2, D > &  rhs  )

inline

Definition at line 402 of file SymTensor.h.

{
  return OTDot<Tensor<T1, D>, SymTensor<T2, D>>::apply(lhs, rhs);
}

dot() [5/16]

TinyVector<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const TinyVector< T1, D > &  lhs, const SymTensor< T2, D > &  rhs  )

inline

Definition at line 409 of file SymTensor.h.

{
  return OTDot<TinyVector<T1, D>, SymTensor<T2, D>>::apply(lhs, rhs);
}

dot() [6/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const Tensor< T1, D > &  lhs, const Tensor< T2, D > &  rhs  )

inline

Binary Operators.

Tensor-Tensor dot product

Parameters

lhs	a tensor
rhs	a tensor

Definition at line 414 of file Tensor.h.

{
  return OTDot<Tensor<T1, D>, Tensor<T2, D>>::apply(lhs, rhs);
}

dot() [7/16]

TinyVector<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const SymTensor< T1, D > &  lhs, const TinyVector< T2, D > &  rhs  )

inline

Definition at line 416 of file SymTensor.h.

{
  return OTDot<SymTensor<T1, D>, TinyVector<T2, D>>::apply(lhs, rhs);
}

dot() [8/16]

TinyVector<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const TinyVector< T1, D > &  lhs, const Tensor< T2, D > &  rhs  )

inline

Vector-Tensor dot product .

Parameters

lhs	a vector
rhs	a tensor

Definition at line 425 of file Tensor.h.

{
  return OTDot<TinyVector<T1, D>, Tensor<T2, D>>::apply(lhs, rhs);
}

dot() [9/16]

TinyVector<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const Tensor< T1, D > &  lhs, const TinyVector< T2, D > &  rhs  )

inline

Tensor-Vector dot product .

Parameters

lhs	a tensor
rhs	a vector

Definition at line 436 of file Tensor.h.

{
  return OTDot<Tensor<T1, D>, TinyVector<T2, D>>::apply(lhs, rhs);
}

dot() [10/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const AntiSymTensor< T1, D > &  lhs, const AntiSymTensor< T2, D > &  rhs  )

inline

Definition at line 520 of file AntiSymTensor.h.

Referenced by MomentumDistribution::accumulate(), NESpaceGrid< REAL >::accumulate(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), DMCBatched::advanceWalkers(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), EinsplineSetBuilder::AnalyzeTwists2(), DTD_BConds< T, 3, PPPO >::apply_bc(), DTD_BConds< T, D, SC >::apply_bc(), DTD_BConds< T, 3, PPPG >::apply_bc(), DTD_BConds< T, 2, PPPO >::apply_bc(), DTD_BConds< T, 2, SUPERCELL_WIRE >::apply_bc(), DTD_BConds< T, 3, PPNG >::apply_bc(), DTD_BConds< T, 3, PPNO >::apply_bc(), DTD_BConds< T, 3, SUPERCELL_WIRE >::apply_bc(), CrystalLattice< ST, 3 >::applyMinimumImage(), KContainer::BuildKLists(), LatticeAnalyzer< T, 3 >::calcSimulationCellRadius(), LatticeAnalyzer< T, 2 >::calcSimulationCellRadius(), LatticeAnalyzer< T, 3 >::calcSolidAngles(), LatticeAnalyzer< T, 2 >::calcSolidAngles(), SpinDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::calculateDerivedParameters(), NonLocalECPComponent::calculateProjector(), LatticeAnalyzer< T, 3 >::calcWignerSeitzRadius(), LatticeAnalyzer< T, 2 >::calcWignerSeitzRadius(), SpaceGrid::check_grid(), NESpaceGrid< REAL >::check_grid(), BsplineReader::check_twists(), DiracDeterminantBase::checkG(), QMCUpdateBase::checkLogAndGL(), QMCDriverNew::checkLogAndGL(), NaNguard::checkOneParticleGradients(), DiracDeterminantBatched< PL, VT, FPVT >::computeGL(), QMCDriverNew::computeLogGreensFunction(), StructFact::computeRhok(), kSpaceJastrow::copyFromBuffer(), SplineR2R< ST >::create_spline(), CountingGaussian::d_to_b(), dlaplacian(), Dot(), CrystalLattice< ST, 3 >::Dot(), double_test_case(), DiracDeterminantWithBackflow::dummyEvalLi(), kSpaceJastrow::Equivalent(), DiracDeterminantWithBackflow::evalGrad(), kSpaceJastrow::evalGrad(), LCAOrbitalBuilder::EvalPeriodicImagePhaseFactors(), MomentumEstimator::evaluate(), SpaceGrid::evaluate(), HarmonicExternalPotential::evaluate(), CountingGaussianRegion::evaluate(), PWBasis::evaluate(), CountingGaussian::evaluate(), Gvectors< ST, LT >::evaluate_KE(), FreeOrbital::evaluate_notranspose(), CountingGaussian::evaluate_print(), Gvectors< ST, LT >::evaluate_psi_r(), DTD_BConds< T, D, SC >::evaluate_rsquared(), GridExternalPotential::evaluate_sp(), HarmonicExternalPotential::evaluate_sp(), BareKineticEnergy::evaluate_sp(), CountingGaussian::evaluateDerivative_A(), CountingGaussian::evaluateDerivative_B(), DiracDeterminantWithBackflow::evaluateDerivatives(), RotatedSPOs::evaluateDerivatives(), MultiSlaterDetTableMethod::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), CountingGaussianRegion::evaluateDerivatives(), CountingJastrow< RegionType >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), CountingJastrow< RegionType >::evaluateExponents(), DiracDeterminantWithBackflow::evaluateLog(), MultiSlaterDetTableMethod::evaluateLog(), kSpaceJastrow::evaluateLog(), DiracDeterminant< DU_TYPE >::evaluateLog(), CountingGaussian::evaluateLog(), AGPDeterminant::evaluateLogAndStore(), BareKineticEnergy::evaluateOneBodyOpMatrix(), NonLocalECPComponent::evaluateOneBodyOpMatrixContribution(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv(), NonLocalECPComponent::evaluateOneWithForces(), BackflowTransformation::evaluatePbyP(), BackflowTransformation::evaluatePbyPAll(), BackflowTransformation::evaluatePbyPWithGrad(), kSpaceJastrow::evaluateRatiosAlltoOne(), CountingGaussianRegion::evaluateTemp(), CountingJastrow< RegionType >::evaluateTempExponents(), SoaAtomicBasisSet< ROT, SH >::evaluateV(), FreeOrbital::evaluateValue(), NonLocalECPComponent::evaluateValueAndDerivatives(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), FreeOrbital::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), qmcplusplus::ewaldref::ewaldEnergy(), extrap(), SkPot::FillFk(), KContainer::findApproxMMax(), found_shorter_base(), FreeOrbital::FreeOrbital(), DensityMatrices1B::generate_density_samples(), OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), DriftModifierUNR::getDrift(), getScaledDrift(), getScaledDriftL2(), Gvectors< ST, LT >::Gvectors(), MPC::init_f_G(), MPC::init_gvecs(), MPC::init_spline(), SpaceGrid::initialize_rectilinear(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::interpolate_buffer_vgl(), CrystalLattice< ST, 3 >::k_cart(), CountingGaussian::k_to_c(), CrystalLattice< ST, 3 >::k_unit(), kSpaceJastrow::kSpaceJastrow(), CrystalLattice< ST, 3 >::ksq(), laplacian(), QMCUpdateBase::logBackwardGF(), MomentumDistribution::MomentumDistribution(), BareKineticEnergy::mw_evaluatePerParticle(), NEReferencePoints::NEReferencePoints(), RspaceMadelungTerm::operator()(), KspaceMadelungTerm::operator()(), RspaceEwaldTerm::operator()(), KspaceEwaldTerm::operator()(), magLess::operator()(), kSpaceJastrow::operator()(), ReferencePoints::put(), SpinDensity::put(), MomentumEstimator::putSpecial(), Quadrature3D< T >::Quadrature3D(), kSpaceJastrow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), kSpaceJastrow::ratioGrad(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), CrystalLattice< ST, 3 >::reset(), SplineC2R< ST >::resize_kpoints(), SplineC2C< ST >::resize_kpoints(), SplineC2COMPTarget< ST >::resize_kpoints(), SplineC2ROMPTarget< ST >::resize_kpoints(), SOECPComponent::rotateQuadratureGrid(), NonLocalECPComponent::rotateQuadratureGrid(), EinsplineSetBuilder::set_metadata(), LRBreakupParameters< T, 3 >::SetLRCutoffs(), setScaledDriftPbyPandNodeCorr(), PWBasis::setTwistAngle(), kSpaceJastrow::setupGvecs(), NESpaceGrid< REAL >::someMoreAxisGridStuff(), kSpaceJastrow::StructureFactor(), RotatedSPOs::table_method_eval(), TEST_CASE(), test_tiny_vector(), CrystalLattice< ST, 3 >::toCart(), CrystalLattice< ST, 3 >::toUnit(), PWBasis::trimforecut(), DiracDeterminant< DU_TYPE >::updateAfterSweep(), and MultiSlaterDetTableMethod::updateBuffer().

{
  return OTDot<AntiSymTensor<T1, D>, AntiSymTensor<T2, D>>::apply(lhs, rhs);
}

dot() [11/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const AntiSymTensor< T1, D > &  lhs, const Tensor< T2, D > &  rhs  )

inline

Definition at line 527 of file AntiSymTensor.h.

{
  return OTDot<Tensor<T1, D>, Tensor<T2, D>>::apply(Tensor<T1, D>(lhs), rhs);
}

dot() [12/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const Tensor< T1, D > &  lhs, const AntiSymTensor< T2, D > &  rhs  )

inline

Definition at line 534 of file AntiSymTensor.h.

{
  return OTDot<Tensor<T1, D>, Tensor<T2, D>>::apply(lhs, Tensor<T2, D>(rhs));
}

dot() [13/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const AntiSymTensor< T1, D > &  lhs, const SymTensor< T2, D > &  rhs  )

inline

Definition at line 541 of file AntiSymTensor.h.

{
  return OTDot<Tensor<T1, D>, Tensor<T2, D>>::apply(Tensor<T1, D>(lhs), Tensor<T2, D>(rhs));
}

dot() [14/16]

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const SymTensor< T1, D > &  lhs, const AntiSymTensor< T2, D > &  rhs  )

inline

Definition at line 548 of file AntiSymTensor.h.

{
  return OTDot<Tensor<T1, D>, Tensor<T2, D>>::apply(Tensor<T1, D>(lhs), Tensor<T2, D>(rhs));
}

dot() [15/16]

TinyVector<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const TinyVector< T1, D > &  lhs, const AntiSymTensor< T2, D > &  rhs  )

inline

Definition at line 555 of file AntiSymTensor.h.

{
  return OTDot<TinyVector<T1, D>, AntiSymTensor<T2, D>>::apply(lhs, rhs);
}

dot() [16/16]

TinyVector<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::dot ( const AntiSymTensor< T1, D > &  lhs, const TinyVector< T2, D > &  rhs  )

inline

Definition at line 562 of file AntiSymTensor.h.

{
  return OTDot<AntiSymTensor<T1, D>, TinyVector<T2, D>>::apply(lhs, rhs);
}

Dot_CC()

double qmcplusplus::Dot_CC ( const ParticleAttrib< TinyVector< std::complex< double >, D >> &  pa, const ParticleAttrib< TinyVector< std::complex< double >, D >> &  pb  )

inline

Definition at line 158 of file ParticleAttribOps.h.

References OTCDot_CC< T1, T2, D >::apply().

Referenced by complex_test_case(), and ACForce::compute_regularizer_f().

{
  double sum = 0;
  for (int i = 0; i < pa.size(); i++)
  {
    sum += OTCDot_CC<double, double, D>::apply(pa[i], pb[i]);
  }
  return sum;
}

double_test_case()

void qmcplusplus::double_test_case

(

)

Definition at line 31 of file test_attrib_ops.cpp.

References CHECK(), Dot(), dot(), REQUIRE(), Vector< T, Alloc >::resize(), and Vector< T, Alloc >::size().

{
  TinyVector<double, D> v1;
  v1          = 2.0;
  double val1 = dot(v1, v1);
  CHECK(val1 == Approx(4.0 * D));


  ParticleAttrib<TinyVector<double, D>> PA1;
  PA1.resize(3);
  REQUIRE(PA1.size() == 3);

  // Whole array operation
  PA1 = 1.0;

  double val = Dot(PA1, PA1);
  CHECK(val == Approx(3 * 1.0 * D));
}

dual_device_mem_allocated()

std::atomic<size_t> qmcplusplus::dual_device_mem_allocated

(

0

)

embt()

testing::EstimatorManagerNewTest qmcplusplus::embt	(	ham	,
		c	,
		num_ranks
	)

emi()

EstimatorManagerInput qmcplusplus::emi

(

estimators_doc.

getRoot()

)

Referenced by QMCDriverFactory::createQMCDriver(), EstimatorManagerInput::EstimatorManagerInput(), EstimatorManagerNew::EstimatorManagerNew(), TEST_CASE(), and EstimatorManagerInputTests::testAppendFromXML().

emi2()

EstimatorManagerInput qmcplusplus::emi2

(

estimators_doc2.

getRoot()

)

estimateEquilibration()

int estimateEquilibration	(	const std::vector< RealType > &	vals,
		RealType	frac = 0.75
	)

estimate equilibration of block data

Assumes vals is an array to be averaged. This will estimate which, if any, of the data should be thrown out as equilibration data. Returns the index of the array to start averaging from. frac is the fraction of the data to average initially to help determine the equilibration

Definition at line 50 of file FSUtilities.cpp.

References getStats().

Referenced by SkParserHDF5::parse().

{
  int idx = int(frac * vals.size());
  RealType avg, err;
  getStats(vals, avg, err, idx);
  int c3, c2, c1;
  c3 = vals.size();
  c2 = vals.size();
  c1 = vals.size();
  for (int i = vals.size() - 2; i >= 0; i--)
  {
    if ((vals[i] - avg) * (vals[i + 1] - avg) < 0.0)
    {
      c3 = c2;
      c2 = c1;
      c1 = i;
    }
  }
  if (c3 > frac * vals.size())
    c3 = int(frac * vals.size());
  return c3;
}

evaluate() [1/3]

void qmcplusplus::evaluate ( Vector< T, C > &  lhs, const Op &  op, const Expression< RHS > &  rhs  )

inline

Definition at line 398 of file OhmmsVector.h.

References forEach(), and Vector< T, Alloc >::size().

{
  if (forEach(rhs, SizeLeaf(lhs.size()), AndCombine()))
  {
    // We get here if the vectors on the RHS are the same size as those on
    // the LHS.
    for (int i = 0; i < lhs.size(); ++i)
    {
      // The actual assignment operation is performed here.
      // PETE operator tags all define operator() to perform the operation.
      // (In this case op performs an assignment.) forEach is used
      // to compute the rhs value.  EvalLeaf1 gets the
      // values at each node using random access, and the tag
      // OpCombine tells forEach to use the operator tags in the expression
      // to combine values together.
      op(lhs[i], forEach(rhs, EvalLeaf1(i), OpCombine()));
    }
  }
  else
  {
    throw std::runtime_error("Error in evaluate: LHS and RHS don't conform in OhmmsVector.");
  }
}

evaluate() [2/3]

void qmcplusplus::evaluate ( Matrix< T, Alloc > &  lhs, const Op &  op, const Expression< RHS > &  rhs  )

inline

Definition at line 514 of file OhmmsMatrix.h.

References Matrix< T, Alloc >::cols(), forEach(), and Matrix< T, Alloc >::rows().

Referenced by assign(), calcSmallDeterminant(), CustomizedMatrixDet< 5 >::evaluate(), Hdispatcher::flex_evaluate(), ParticleSet::loadWalker(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), MultiDiracDeterminant::mw_updateRatios(), operator &=(), operator%=(), operator*=(), operator+=(), operator-=(), operator/=(), operator<<=(), operator>>=(), operator^=(), operator|=(), and ParticleSet::update().

{
  if (forEach(rhs, SizeLeaf2(lhs.rows(), lhs.cols()), AndCombine()))
  {
    // We get here if the vectors on the RHS are the same size as those on
    // the LHS.
    for (int i = 0; i < lhs.rows(); ++i)
    {
      for (int j = 0; j < lhs.cols(); ++j)
      {
        op(lhs(i, j), forEach(rhs, EvalLeaf2(i, j), OpCombine()));
      }
    }
  }
  else
  {
    throw std::runtime_error("Error in evaluate: LHS and RHS don't conform in OhmmsMatrix.");
  }
}

evaluate() [3/3]

void qmcplusplus::evaluate ( ParticleAttrib< T > &  lhs, const Op &  op, const Expression< RHS > &  rhs  )

inline

Definition at line 896 of file ParticleAttrib.cpp.

References forEach(), and Vector< T, Alloc >::size().

{
  if (forEach(rhs, SizeLeafPA(lhs.size()), AndCombine()))
  {
    // We get here if the vectors on the RHS are the same size as those on
    // the LHS.
    for (int i = 0; i < lhs.size(); ++i)
    {
      // The actual assignment operation is performed here.
      // PETE operator tags all define operator() to perform the operation.
      // (In this case op performs an assignment.) forEach is used
      // to compute the rhs value.  EvalLeaf1 gets the
      // values at each node using random access, and the tag
      // OpCombine tells forEach to use the operator tags in the expression
      // to combine values together.
      op(lhs[i], forEach(rhs, EvalLeaf1(i), OpCombine()));
    }
  }
  else
  {
    throw std::runtime_error("Error in evaluate: LHS and RHS don't conform in ParticleAttrib.");
  }
}

evaluateForPhi0Body()

RealType qmcplusplus::evaluateForPhi0Body	(	RealType	phi0,
		ValueVector &	pos,
		ValueVector &	ELcurr,
		ValueVector &	ELideal,
		CuspCorrection &	cusp,
		OneMolecularOrbital &	phiMO,
		ValGradLap	phiAtRc,
		RealType	etaAtZero,
		RealType	ELorigAtRc,
		RealType	Z
	)

Definition at line 453 of file CuspCorrectionConstruction.cpp.

References CuspCorrectionParameters::alpha, CuspCorrectionParameters::C, CuspCorrection::cparam, evalX(), getCurrentLocalEnergy(), getELchi2(), getZeff(), ValGradLap::grad, ValGradLap::lap, phiBar(), CuspCorrectionParameters::Rc, CuspCorrectionParameters::sg, ValGradLap::val, and X2alpha().

Referenced by minimizeForPhiAtZero().

{
  cusp.cparam.sg = phi0 > 0.0 ? 1.0 : -1.0;
  cusp.cparam.C  = (phiAtRc.val * phi0 < 0.0) ? 1.5 * phiAtRc.val : 0.0;
  TinyVector<ValueType, 5> X;
  evalX(phiAtRc.val, phiAtRc.grad, phiAtRc.lap, cusp.cparam.Rc, Z, cusp.cparam.C, phi0, etaAtZero, X);
  X2alpha(X, cusp.cparam.Rc, cusp.cparam.alpha);
  RealType Zeff = getZeff(Z, etaAtZero, phiBar(cusp, 0.0, phiMO));
  getCurrentLocalEnergy(pos, Zeff, cusp.cparam.Rc, ELorigAtRc, cusp, phiMO, ELcurr);
  RealType chi2 = getELchi2(ELcurr, ELideal);
  return chi2;
}

evalX()

void evalX	(	RealType	valRc,
		GradType	gradRc,
		ValueType	lapRc,
		RealType	Rc,
		RealType	Z,
		RealType	C,
		RealType	valAtZero,
		RealType	eta0,
		TinyVector< ValueType, 5 > &	X
	)

Evaluate various orbital quantities that enter as constraints on the correction.

Parameters

valRc	orbital value at Rc
gradRc	orbital gradient at Rc
lapRc	orbital laplacian at Rc
Rc	cutoff radius
Z	nuclear charge
C	offset to keep correction to a single sign
valAtZero	orbital value at zero
eta0	value of non-corrected pieces of the orbital at zero
X	output

Definition at line 330 of file CuspCorrectionConstruction.cpp.

References abs(), qmcplusplus::Units::charge::C, and log().

Referenced by evaluateForPhi0Body().

{
  X[0] = std::log(std::abs(valRc - C));
  X[1] = gradRc[0] / (valRc - C);
  X[2] = (lapRc - 2.0 * gradRc[0] / Rc) / (valRc - C);
  X[3] = -Z * (valAtZero + eta0) / (valAtZero - C);
  X[4] = std::log(std::abs(valAtZero - C));
}

exp() [1/2]

MakeReturn<UnaryNode<FnExp, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::exp ( const Vector< T1, C1 > &  l )

inline

Definition at line 80 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by SelfHealingOverlap::accumulate(), SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), VMCBatched::advanceWalkers(), DMCBatched::advanceWalkers(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), AtomicOrbitals< ST >::AtomicOrbitals(), SFNBranch::branchWeight(), SimpleFixedNodeBranch::branchWeight(), SFNBranch::branchWeightBare(), SimpleFixedNodeBranch::branchWeightBare(), SimpleFixedNodeBranch::branchWeightTau(), QMCUpdateBase::checkLogAndGL(), QMCDriverNew::checkLogAndGL(), chid(), chiu(), CSUpdateBase::computeSumRatio(), LogToValue< T >::convert(), LogToValue< std::complex< T > >::convert(), QMCCostFunction::correlatedSampling(), QMCCostFunctionBatched::correlatedSampling(), GaussianCombo< T >::BasicGaussian::df(), YukawaBreakup< T >::df(), GaussianTimesRN< T >::BasicGaussian::df(), GenericSTO< T >::df(), RadialSTO< T >::df(), DerivYukawaBreakup< T >::df(), ExpFitClass< M >::eval(), ComplexExpFitClass< M >::eval(), EwaldHandler3D::evaldYkgstrain(), SelfHealingOverlapLegacy::evaluate(), GaussianCombo< T >::BasicGaussian::evaluate(), GaussianTimesRN< T >::BasicGaussian::evaluate(), GenericSTO< T >::evaluate(), ShortRangeCuspFunctor< T >::evaluate(), RadialSTO< T >::evaluate(), CountingGaussianRegion::evaluate(), CountingGaussian::evaluate(), ScaledPadeFunctor< T >::evaluate(), SHOSet::evaluate_check(), SHOSet::evaluate_d0(), CountingGaussian::evaluate_print(), EwaldHandler3D::evaluate_vlr_k(), ShortRangeCuspFunctor< T >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatios(), J1OrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), TwoBodyJastrow< FT >::evaluateRatiosAlltoOne(), kSpaceJastrow::evaluateRatiosAlltoOne(), J1Spin< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), CountingGaussianRegion::evaluateTemp(), EwaldHandler3D::evalYkgstrain(), RotatedSPOs::exponentiate_antisym_matrix(), GaussianTimesRN< T >::BasicGaussian::f(), GaussianCombo< T >::BasicGaussian::f(), GenericSTO< T >::f(), RadialSTO< T >::f(), SkPot::FillFk(), EwaldHandler3D::fillFk(), DensityMatrices1B::generate_density_samples(), OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), LogGridLight< T >::getCL(), OptimalGrid::Init(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), OptimalGrid::InitRatio(), EwaldHandler3D::lrDf(), BackflowBuilder::makeShortRange_twoBody(), TwoBodyJastrow< FT >::mw_calcRatio(), TwoBodyJastrow< FT >::mw_evaluateRatios(), J1OrbitalSoA< FT >::mw_evaluateRatios(), TwoBodyJastrow< FT >::mw_ratioGrad(), OneBodyDensityMatrices::OneBodyDensityMatrices(), KspaceMadelungTerm::operator()(), YukawaBreakup< T >::operator()(), FnExp::operator()(), KspaceEwaldTerm::operator()(), DerivYukawaBreakup< T >::operator()(), OptimalGrid2::OptimalGrid2(), orbd(), orbu(), QMCFixedSampleLinearOptimizeBatched::previous_linear_methods_run(), ExampleHeComponent::ratio(), LatticeGaussianProduct::ratio(), kSpaceJastrow::ratio(), TwoBodyJastrow< FT >::ratio(), J1Spin< FT >::ratio(), J1OrbitalSoA< FT >::ratio(), JeeIOrbitalSoA< FT >::ratio(), CountingJastrow< RegionType >::ratio(), ExampleHeComponent::ratioGrad(), LatticeGaussianProduct::ratioGrad(), kSpaceJastrow::ratioGrad(), TwoBodyJastrow< FT >::ratioGrad(), CountingJastrow< RegionType >::ratioGrad(), JeeIOrbitalSoA< FT >::ratioGrad(), J1OrbitalSoA< FT >::ratioGrad(), J1Spin< FT >::ratioGrad(), CuspCorrection::Rr(), QMCFixedSampleLinearOptimize::run(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runZeroVarianceTest(), LogGridLight< T >::set(), LogGrid< T, CT >::set(), LogGridZero< T, CT >::set(), DensityMatrices1B::set_state(), EwaldHandlerQuasi2D::slab_vsr_k0(), EwaldHandlerQuasi2D::slabFunc(), EwaldHandler3D::srDf(), TEST_CASE(), test_DiracDeterminant_delayed_update(), test_DiracDeterminant_second(), test_DiracDeterminantBatched_delayed_update(), test_DiracDeterminantBatched_second(), TWF(), SHOSetBuilder::update_basis_states(), CSUpdateBase::updateCSWalkers(), DescentEngine::updateParameters(), Wso(), YukawaBreakup< T >::Xk(), DerivYukawaBreakup< T >::Xk(), and Ylm().

{
  using Tree_t = UnaryNode<FnExp, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

exp() [2/2]

MakeReturn<UnaryNode<FnExp, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::exp ( const Expression< T1 > &  l )

inline

Definition at line 1427 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnExp, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

expectedReferencePoints()

auto qmcplusplus::expectedReferencePoints

(

)

Definition at line 107 of file test_ReferencePoints.cpp.

Referenced by TEST_CASE().

{
  typename NEReferencePoints::Points expected_reference_points;
  if constexpr (std::is_same_v<NEReferencePoints::Real, double>)
    expected_reference_points = {
        {"a1", {3.37316107749939, 3.37316107749939, 0}},
        {"a2", {0, 3.37316107749939, 3.37316107749939}},
        {"a3", {3.37316107749939, 0, 3.37316107749939}},
        {"cmmm", {-3.37316107749939, -3.37316107749939, -3.37316107749939}},
        {"cmmp", {0, -3.37316107749939, 0}},
        {"cmpm", {-3.37316107749939, 0, 0}},
        {"cmpp", {0, 0, 3.37316107749939}},
        {"cpmm", {0, 0, -3.37316107749939}},
        {"cpmp", {3.37316107749939, 0, 0}},
        {"cppm", {0, 3.37316107749939, 0}},
        {"cppp", {3.37316107749939, 3.37316107749939, 3.37316107749939}},
        {"f1m", {-1.686580538749695, -1.686580538749695, 0}},
        {"f1p", {1.686580538749695, 1.686580538749695, 0}},
        {"f2m", {0, -1.686580538749695, -1.686580538749695}},
        {"f2p", {0, 1.686580538749695, 1.686580538749695}},
        {"f3m", {-1.686580538749695, 0, -1.686580538749695}},
        {"f3p", {1.686580538749695, 0, 1.686580538749695}},
        {"ion1", {0, 0, 0}},
        {"ion2", {1.686580538749695, 1.686580538749695, 1.686580538749695}},
        {"r1", {3.37316107749939, 3.37316107749939, 0}},
        {"r2", {0, 3.37316107749939, 3.37316107749939}},
        {"r3", {3.37316107749939, 0, 3.37316107749939}},
        {"zero", {0, 0, 0}},
    };
  else
    expected_reference_points = {
        {"a1", {3.37316115, 3.37316115, 0}},
        {"a2", {0, 3.37316115, 3.37316115}},
        {"a3", {3.37316115, 0, 3.37316115}},
        {"cmmm", {-3.37316115, -3.37316115, -3.37316115}},
        {"cmmp", {0, -3.37316115, 0}},
        {"cmpm", {-3.37316115, 0, 0}},
        {"cmpp", {0, 0, 3.37316115}},
        {"cpmm", {0, 0, -3.37316115}},
        {"cpmp", {3.37316115, 0, 0}},
        {"cppm", {0, 3.37316115, 0}},
        {"cppp", {3.37316115, 3.37316115, 3.37316115}},
        {"f1m", {-1.686580575, -1.686580575, 0}},
        {"f1p", {1.686580575, 1.686580575, 0}},
        {"f2m", {0, -1.686580575, -1.686580575}},
        {"f2p", {0, 1.686580575, 1.686580575}},
        {"f3m", {-1.686580575, 0, -1.686580575}},
        {"f3p", {1.686580575, 0, 1.686580575}},
        {"ion1", {0, 0, 0}},
        {"ion2", {1.68658058, 1.68658058, 1.68658058}},
        {"r1", {3.37316115, 3.37316115, 0}},
        {"r2", {0, 3.37316115, 3.37316115}},
        {"r3", {3.37316115, 0, 3.37316115}},
        {"zero", {0, 0, 0}},
    };
  return expected_reference_points;
}

extractCoefficientsID()

std::string extractCoefficientsID

(

xmlNodePtr

cur

)

return the id of the first coefficients. If not found, return an emtpy string

Definition at line 33 of file OptimizableFunctorBase.cpp.

References getXMLAttributeValue().

Referenced by BackflowBuilder::addOneBody(), BackflowBuilder::addTwoBody(), RadialJastrowBuilder::createJ1(), RadialJastrowBuilder::createJ2(), BackflowBuilder::makeShortRange_twoBody(), and eeI_JastrowBuilder::putkids().

{
  xmlNodePtr xmlCoefs = cur->xmlChildrenNode;
  while (xmlCoefs != NULL)
  {
    std::string cname((const char*)xmlCoefs->name);
    if (cname == "coefficients")
      return getXMLAttributeValue(xmlCoefs, "id");
    xmlCoefs = xmlCoefs->next;
  }
  return "";
}

extrap() [1/2]

double qmcplusplus::extrap ( int  N, TinyVector< double, 3 >  g_124  )

inline

Definition at line 129 of file MPC.cpp.

References qmcplusplus::Units::distance::A, dot(), inverse(), and qmcplusplus::Units::force::N.

Referenced by MPC::init_f_G().

{
  Tensor<double, 3> A, Ainv;
  double N1inv2             = 1.0 / (double)(N * N);
  double N2inv2             = 1.0 / (double)((2 * N) * (2 * N));
  double N4inv2             = 1.0 / (double)((4 * N) * (4 * N));
  A(0, 0)                   = 1.0;
  A(0, 1)                   = N1inv2;
  A(0, 2)                   = N1inv2 * N1inv2;
  A(1, 0)                   = 1.0;
  A(1, 1)                   = N2inv2;
  A(1, 2)                   = N2inv2 * N2inv2;
  A(2, 0)                   = 1.0;
  A(2, 1)                   = N4inv2;
  A(2, 2)                   = N4inv2 * N4inv2;
  Ainv                      = inverse(A);
  TinyVector<double, 3> abc = dot(Ainv, g_124);
  return abc[0];
}

extrap() [2/2]

double qmcplusplus::extrap ( int  N, TinyVector< double, 2 >  g_12  )

inline

Definition at line 150 of file MPC.cpp.

References qmcplusplus::Units::distance::A, dot(), inverse(), and qmcplusplus::Units::force::N.

{
  Tensor<double, 2> A, Ainv;
  double N1inv2             = 1.0 / (double)(N * N);
  double N2inv2             = 1.0 / (double)((2 * N) * (2 * N));
  A(0, 0)                   = 1.0;
  A(0, 1)                   = N1inv2;
  A(1, 0)                   = 1.0;
  A(1, 1)                   = N2inv2;
  Ainv                      = inverse(A);
  TinyVector<double, 2> abc = dot(Ainv, g_12);
  return abc[0];
}

fakeMainScalarSamples()

embt qmcplusplus::fakeMainScalarSamples

(

)

fakeSomeOperatorEstimatorSamples()

embt qmcplusplus::fakeSomeOperatorEstimatorSamples

(

c->

rank()

)

fill_from_text()

void qmcplusplus::fill_from_text	(	int	num_opt_crowds,
		FillData &	fd
	)

Definition at line 147 of file test_QMCCostFunctionBatched.cpp.

References CHECK(), comm, OHMMS::Controller, LinearMethodTestSupport::costFn, FillData::derivRecords, FillData::energy_new, QMCCostFunctionBase::ENERGY_NEW, QMCCostFunctionBatched::fillOverlapHamiltonianMatrices(), LinearMethodTestSupport::getDerivRecords(), LinearMethodTestSupport::getHDerivRecords(), LinearMethodTestSupport::getRecordsOnNode(), LinearMethodTestSupport::getSumValue(), ham, FillData::ham_gold, FillData::HDerivRecords, qmcplusplus::Units::force::N, FillData::numParam, FillData::numSamples, FillData::ovlp_gold, FillData::reweight, QMCCostFunctionBase::REWEIGHT, LinearMethodTestSupport::set_samples_and_param(), FillData::sum_e_wgt, QMCCostFunctionBase::SUM_E_WGT, FillData::sum_esq_wgt, QMCCostFunctionBase::SUM_ESQ_WGT, FillData::sum_wgt, and QMCCostFunctionBase::SUM_WGT.

Referenced by TEST_CASE().

{
  std::vector<int> walkers_per_crowd(num_opt_crowds, 1);

  using Return_rt = qmcplusplus::QMCTraits::RealType;

  Communicate* comm = OHMMS::Controller;

  testing::LinearMethodTestSupport lin(walkers_per_crowd, comm);

  int numSamples = fd.numSamples;
  int numParam   = fd.numParam;
  lin.set_samples_and_param(numSamples, numParam);

  std::vector<Return_rt>& SumValue           = lin.getSumValue();
  SumValue[QMCCostFunctionBase::SUM_WGT]     = fd.sum_wgt;
  SumValue[QMCCostFunctionBase::SUM_E_WGT]   = fd.sum_e_wgt;
  SumValue[QMCCostFunctionBase::SUM_ESQ_WGT] = fd.sum_esq_wgt;

  auto& RecordsOnNode = lin.getRecordsOnNode();
  for (int iw = 0; iw < numSamples; iw++)
  {
    RecordsOnNode(iw, QMCCostFunctionBase::REWEIGHT)   = fd.reweight[iw];
    RecordsOnNode(iw, QMCCostFunctionBase::ENERGY_NEW) = fd.energy_new[iw];
  }

  auto& derivRecords = lin.getDerivRecords();
  derivRecords       = fd.derivRecords;

  auto& HDerivRecords = lin.getHDerivRecords();
  HDerivRecords       = fd.HDerivRecords;

  int N = numParam + 1;
  Matrix<Return_rt> ham(N, N);
  Matrix<Return_rt> ovlp(N, N);
  lin.costFn.fillOverlapHamiltonianMatrices(ham, ovlp);

  for (int iw = 0; iw < numParam; iw++)
  {
    for (int iw2 = 0; iw2 < numParam; iw2++)
    {
      //app_log() << "iw = " << iw << " iw2 = " << iw2 << " ovlp = " << ovlp(iw,iw2) << " " << ovlp_gold(iw,iw2);
      //app_log() << " ham = " << ham(iw,iw2) << " " << ham_gold(iw,iw2) << std::endl;
      CHECK(ovlp(iw, iw2) == Approx(fd.ovlp_gold(iw, iw2)));
      CHECK(ham(iw, iw2) == Approx(fd.ham_gold(iw, iw2)));
    }
  }
}

fillIdentityMatrix()

void qmcplusplus::fillIdentityMatrix

(

Matrix< T > &

m

)

Definition at line 26 of file createTestMatrix.h.

References qmcplusplus::Units::distance::m.

Referenced by TEMPLATE_TEST_CASE(), and TEST_CASE().

{
  std::fill(m.begin(), m.end(), T(0));
  for (int i = 0; i < m.cols(); i++)
    m(i, i) = 1.0;
}

find_reduced_basis()

void qmcplusplus::find_reduced_basis ( TinyVector< TinyVector< T, 3 >, 3 > &  rb )

inline

Definition at line 243 of file LatticeAnalyzer.h.

References found_shorter_base().

Referenced by DTD_BConds< T, 3, PPPG >::DTD_BConds(), and DTD_BConds< T, 3, PPPG+SOA_OFFSET >::DTD_BConds().

{
  int maxIter = 10000;

  for (int count = 0; count < maxIter; count++)
  {
    TinyVector<TinyVector<T, 3>, 3> saved(rb);
    bool changed = false;
    for (int i = 0; i < 3; ++i)
    {
      rb[i]   = 0.0;
      changed = found_shorter_base(rb);
      rb[i]   = saved[i];
      if (changed)
        break;
    }
    if (!changed && !found_shorter_base(rb))
      return;
  }

  throw std::runtime_error("Reduced basis not found in allowed number of iterations. "
                           "Check unit cell or contact a developer.");
}

fix_phase_rotate()

void qmcplusplus::fix_phase_rotate ( const Array< std::complex< T >, 3 > &  e2pi, Array< std::complex< T >, 3 > &  in, Array< T, 3 > &  out  )

inline

rotate the state after 3dfft

Definition at line 285 of file einspline_helper.hpp.

References atan2(), Array< T, D, ALLOC >::data(), real(), and sincos().

{
  const int nx = e2pi.size(0);
  const int ny = e2pi.size(1);
  const int nz = e2pi.size(2);
  T rNorm = 0.0, iNorm = 0.0;
  //#pragma omp parallel for reduction(+:rNorm,iNorm)
  for (int ix = 0; ix < nx; ix++)
  {
    T rpart = 0.0, ipart = 0.0;
    const std::complex<T>* restrict p_ptr = e2pi.data() + ix * ny * nz;
    std::complex<T>* restrict in_ptr      = in.data() + ix * ny * nz;
    for (int iyz = 0; iyz < ny * nz; ++iyz)
    {
      in_ptr[iyz] *= p_ptr[iyz];
      rpart += in_ptr[iyz].real() * in_ptr[iyz].real();
      ipart += in_ptr[iyz].imag() * in_ptr[iyz].imag();
    }
    rNorm += rpart;
    iNorm += ipart;
  }

  //#pragma omp parallel
  {
    T arg = std::atan2(iNorm, rNorm);
    T phase_i, phase_r;
    qmcplusplus::sincos(0.125 * M_PI - 0.5 * arg, &phase_i, &phase_r);
    //#pragma omp for
    for (int ix = 0; ix < nx; ix++)
    {
      const std::complex<T>* restrict in_ptr = in.data() + ix * ny * nz;
      T* restrict out_ptr                    = out.data() + ix * ny * nz;
      for (int iyz = 0; iyz < ny * nz; iyz++)
        out_ptr[iyz] = phase_r * in_ptr[iyz].real() - phase_i * in_ptr[iyz].imag();
    }
  }
}

fix_phase_rotate_c2c() [1/2]

void qmcplusplus::fix_phase_rotate_c2c ( const Array< std::complex< T >, 3 > &  in, Array< std::complex< T1 >, 3 > &  out, const TinyVector< T2, 3 > &  twist  )

inline

Definition at line 130 of file einspline_helper.hpp.

References compute_phase().

Referenced by OneSplineOrbData::fft_spline().

{
  const int nx = in.size(0);
  const int ny = in.size(1);
  const int nz = in.size(2);
  T phase_r, phase_i;

  compute_phase(in, twist, phase_r, phase_i);

#pragma omp parallel for
  for (int ix = 0; ix < nx; ++ix)
  {
    const std::complex<T>* restrict in_ptr = in.data() + ix * ny * nz;
    std::complex<T1>* restrict out_ptr     = out.data() + ix * ny * nz;
    for (int iy = 0; iy < ny; ++iy)
      for (int iz = 0; iz < nz; ++iz)
      {
        *out_ptr = std::complex<T1>(static_cast<T1>(phase_r * in_ptr->real() - phase_i * in_ptr->imag()),
                                    static_cast<T1>(phase_i * in_ptr->real() + phase_r * in_ptr->imag()));
        ++out_ptr;
        ++in_ptr;
      }
  }
}

fix_phase_rotate_c2c() [2/2]

void qmcplusplus::fix_phase_rotate_c2c ( const Array< std::complex< T >, 3 > &  in, Array< T1, 3 > &  out_r, Array< T1, 3 > &  out_i, const TinyVector< T2, 3 > &  twist, T &  phase_r, T &  phase_i  )

inline

Definition at line 158 of file einspline_helper.hpp.

References compute_phase(), and Array< T, D, ALLOC >::data().

{
  const int nx = in.size(0);
  const int ny = in.size(1);
  const int nz = in.size(2);

  compute_phase(in, twist, phase_r, phase_i);

#pragma omp parallel for
  for (size_t ix = 0; ix < nx; ++ix)
    for (size_t iy = 0; iy < ny; ++iy)
    {
      const size_t offset                    = ix * ny * nz + iy * nz;
      const std::complex<T>* restrict in_ptr = in.data() + offset;
      T1* restrict r_ptr                     = out_r.data() + offset;
      T1* restrict i_ptr                     = out_i.data() + offset;
      for (size_t iz = 0; iz < nz; ++iz)
      {
        r_ptr[iz] = static_cast<T1>(phase_r * in_ptr[iz].real() - phase_i * in_ptr[iz].imag());
        i_ptr[iz] = static_cast<T1>(phase_i * in_ptr[iz].real() + phase_r * in_ptr[iz].imag());
      }
    }
}

fix_phase_rotate_c2r()

void qmcplusplus::fix_phase_rotate_c2r ( Array< std::complex< T >, 3 > &  in, Array< T1, 3 > &  out, const TinyVector< T2, 3 > &  twist, T &  phase_r, T &  phase_i  )

inline

rotate the state after 3dfft

First, add the eikr phase factor. Then, rotate the phase of the orbitals so that neither the real part nor the imaginary part are very near zero. This sometimes happens in crystals with high symmetry at special k-points.

Definition at line 70 of file einspline_helper.hpp.

References Array< T, D, ALLOC >::data(), qmcplusplus::Units::time::s, sincos(), and sqrt().

Referenced by OneSplineOrbData::fft_spline().

{
  const T two_pi = -2.0 * M_PI;
  const int nx   = in.size(0);
  const int ny   = in.size(1);
  const int nz   = in.size(2);
  T nx_i         = 1.0 / static_cast<T>(nx);
  T ny_i         = 1.0 / static_cast<T>(ny);
  T nz_i         = 1.0 / static_cast<T>(nz);

  T rNorm = 0.0, iNorm = 0.0, riNorm = 0.0;
#pragma omp parallel for reduction(+ : rNorm, iNorm, riNorm)
  for (int ix = 0; ix < nx; ix++)
  {
    T s, c;
    std::complex<T>* restrict in_ptr = in.data() + ix * ny * nz;
    T rux                            = static_cast<T>(ix) * nx_i * twist[0];
    for (int iy = 0; iy < ny; iy++)
    {
      T ruy = static_cast<T>(iy) * ny_i * twist[1];
      for (int iz = 0; iz < nz; iz++)
      {
        T ruz = static_cast<T>(iz) * nz_i * twist[2];
        qmcplusplus::sincos(-two_pi * (rux + ruy + ruz), &s, &c);
        std::complex<T> eikr(c, s);
        *in_ptr *= eikr;
        rNorm += in_ptr->real() * in_ptr->real();
        iNorm += in_ptr->imag() * in_ptr->imag();
        riNorm += in_ptr->real() * in_ptr->imag();
        ++in_ptr;
      }
    }
  }

  const T x   = (rNorm - iNorm) / riNorm;
  const T y   = 1.0 / std::sqrt(x * x + 4.0);
  const T phs = std::sqrt(0.5 - y);
  phase_r     = phs;
  phase_i     = (x < 0) ? std::sqrt(1.0 - phs * phs) : -std::sqrt(1.0 - phs * phs);

#pragma omp parallel for
  for (int ix = 0; ix < nx; ix++)
  {
    const std::complex<T>* restrict in_ptr = in.data() + ix * ny * nz;
    T1* restrict out_ptr                   = out.data() + ix * ny * nz;
    for (int iy = 0; iy < ny; iy++)
      for (int iz = 0; iz < nz; iz++)
      {
        *out_ptr = static_cast<T1>(phase_r * in_ptr->real() - phase_i * in_ptr->imag());
        ++in_ptr;
        ++out_ptr;
      }
  }
}

flat_idx()

size_t qmcplusplus::flat_idx ( const int  i, const int  a, const int  n  )

inline

Definition at line 153 of file SmallMatrixDetCalculator.h.

References n.

Referenced by CustomizedMatrixDet< 1 >::evaluate(), CustomizedMatrixDet< 2 >::evaluate(), CustomizedMatrixDet< 3 >::evaluate(), CustomizedMatrixDet< 4 >::evaluate(), and CustomizedMatrixDet< 5 >::evaluate().

{ return a + i * n; }

floor() [1/2]

MakeReturn<UnaryNode<FnFloor, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::floor ( const Vector< T1, C1 > &  l )

inline

Definition at line 96 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by SpinDensityNew::accumulate(), NESpaceGrid< REAL >::accumulate(), DTD_BConds< T, 3, PPPG >::apply_bc(), DTD_BConds< T, 3, PPNG >::apply_bc(), SpaceGrid::check_grid(), NESpaceGrid< REAL >::check_grid(), MagnetizationDensity::computeBin(), DTD_BConds< T, 3, PPPG+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPNG+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPPG+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPNG+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPPG+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, PPNG+SOA_OFFSET >::computeDistancesOffload(), SplineR2R< ST >::convertPos(), NESpaceGrid< REAL >::copyToSoA(), ECPComponentBuilder::doBreakUp(), MPC::evalLR(), DensityEstimator::evaluate(), SpinDensity::evaluate(), SpaceGrid::evaluate(), qmcplusplus::ewaldref::ewaldEnergy(), KContainer::findApproxMMax(), CubicBsplineGrid< T, LINEAR_1DGRID, PBC_CONSTRAINTS >::getGridPoint(), CubicBsplineGrid< T, LINEAR_1DGRID, FIRSTDERIV_CONSTRAINTS >::getGridPoint(), getSplineBound(), SpaceGrid::initialize_rectilinear(), FnFloor::operator()(), parseGridInput(), qmcplusplus::simd::remainder(), OptimalGrid::ReverseMap(), OptimalGrid2::ReverseMap(), CenterGrid::ReverseMap(), LogGrid::ReverseMap(), ClusterGrid::ReverseMap(), kSpaceJastrow::setupGvecs(), OneDimCubicSplineLinearGrid< T >::splint(), CrystalLattice< ST, 3 >::toUnit_floor(), and EshdfFile::writeQboxElectrons().

{
  using Tree_t = UnaryNode<FnFloor, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

floor() [2/2]

MakeReturn<UnaryNode<FnFloor, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::floor ( const Expression< T1 > &  l )

inline

Definition at line 1443 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnFloor, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

fmod() [1/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::fmod ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 327 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by FnFmod::operator()().

{
  typedef BinaryNode<FnFmod, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

fmod() [2/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::fmod ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 577 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnFmod, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

fmod() [3/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::fmod ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 827 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnFmod, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

fmod() [4/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::fmod ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1053 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnFmod, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

fmod() [5/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::fmod ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1254 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnFmod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

fmod() [6/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::fmod ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1674 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnFmod, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

fmod() [7/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::fmod ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1900 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnFmod, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

fmod() [8/8]

MakeReturn< BinaryNode<FnFmod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::fmod ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2101 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnFmod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

for()

qmcplusplus::for

(

)

Referenced by SlaterDetBuilder::createMSDFast(), SkAllEstimator::evaluate(), ForceChiesaPBCAA::initBreakup(), StressPBC::initBreakup(), CoulombPBCAB::initBreakup(), CountingGaussian::makeClone(), WaveFunctionTester::runRatioTest(), WalkerControlMPI::swapWalkersSimple(), TEST_CASE(), BackflowTransformation::testDeriv(), DiracDeterminantWithBackflow::testGG(), DiracDeterminantWithBackflow::testGGG(), and BackflowTransformation::transformOnly().

forEach()

ForEach<Expr, FTag, CTag>::Type_t qmcplusplus::forEach ( const Expr &  e, const FTag &  f, const CTag &  c  )

inline

Definition at line 87 of file ForEach.h.

References ForEach< Expr, FTag, CTag >::apply(), and qmcplusplus::Units::charge::e.

Referenced by evaluate().

{
  return ForEach<Expr, FTag, CTag>::apply(e, f, c);
}

found_shorter_base()

bool qmcplusplus::found_shorter_base ( TinyVector< TinyVector< T, 3 >, 3 > &  rb )

inline

Definition at line 208 of file LatticeAnalyzer.h.

References dot(), and sqrt().

Referenced by find_reduced_basis().

{
  const T eps = 10.0 * std::numeric_limits<T>::epsilon();
  int imax    = 0;
  T r2max     = dot(rb[0], rb[0]);
  for (int i = 1; i < 3; i++)
  {
    T r2 = dot(rb[i], rb[i]);
    if ((r2 - r2max) > eps)
    {
      r2max = r2;
      imax  = i;
    }
  }

  T rmax = std::sqrt(r2max);
  T tol  = 4.0 * rmax * eps; // Error propagation for x^2

  TinyVector<TinyVector<T, 3>, 4> rb_new;
  rb_new[0] = rb[0] + rb[1] - rb[2];
  rb_new[1] = rb[0] + rb[2] - rb[1];
  rb_new[2] = rb[1] + rb[2] - rb[0];
  rb_new[3] = rb[0] + rb[1] + rb[2];
  for (int i = 0; i < 4; ++i)
  {
    T r2 = dot(rb_new[i], rb_new[i]);
    if ((r2 - r2max) < -tol)
    {
      rb[imax] = rb_new[i];
      return true;
    }
  }
  return false;
}

FracPart()

TinyVector<T, 3> qmcplusplus::FracPart ( const TinyVector< T, 3 > &  twist )

inline

Definition at line 80 of file EinsplineSetBuilderCommon.cpp.

References IntPart().

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), and EinsplineSetBuilder::TileIons().

{
  return twist - IntPart(twist);
}

gauss_random_vals()

std::vector<double> qmcplusplus::gauss_random_vals

(

size_test *3+(size_test *3) % 2+

size_test

)

generateCuspInfo()

void generateCuspInfo	(	Matrix< CuspCorrectionParameters > &	info,
		const ParticleSet &	targetPtcl,
		const ParticleSet &	sourcePtcl,
		const LCAOrbitalSet &	lcao,
		const std::string &	id,
		Communicate &	Comm
	)

Definition at line 661 of file CuspCorrectionConstruction.cpp.

References abs(), SpeciesSet::addAttribute(), app_log(), broadcastCuspInfo(), LCAOrbitalSet::C, OneMolecularOrbital::changeOrbital(), Matrix< T, Alloc >::cols(), CuspCorrection::cparam, createGlobalTimer(), FairDivideLow(), SPOSet::getOrbitalSetSize(), ParticleSet::getSpeciesSet(), ParticleSet::GroupID, LCAOrbitalSet::isIdentity(), LCAOrbitalSet::isOMPoffload(), minimizeForRc(), LCAOrbitalSet::myBasisSet, OneMolecularOrbital::phi(), Communicate::rank(), Matrix< T, Alloc >::rows(), Communicate::size(), splitPhiEta(), timer_level_fine, and timer_level_medium.

Referenced by LCAOrbitalBuilder::createSPOSetFromXML().

{
  const int num_centers      = info.rows();
  const int orbital_set_size = info.cols();
  using RealType             = QMCTraits::RealType;

  NewTimer& cuspCreateTimer = createGlobalTimer("CuspCorrectionConstruction::createCuspParameters", timer_level_medium);
  NewTimer& splitPhiEtaTimer = createGlobalTimer("CuspCorrectionConstruction::splitPhiEta", timer_level_fine);
  NewTimer& computeTimer     = createGlobalTimer("CuspCorrectionConstruction::computeCorrection", timer_level_fine);

  ScopedTimer createCuspTimerWrapper(cuspCreateTimer);

  LCAOrbitalSet phi("phi", std::unique_ptr<LCAOrbitalSet::basis_type>(lcao.myBasisSet->makeClone()),
                    lcao.getOrbitalSetSize(), lcao.isIdentity(), lcao.isOMPoffload());

  LCAOrbitalSet eta("eta", std::unique_ptr<LCAOrbitalSet::basis_type>(lcao.myBasisSet->makeClone()),
                    lcao.getOrbitalSetSize(), lcao.isIdentity(), lcao.isOMPoffload());

  std::vector<bool> corrCenter(num_centers, "true");

  using GridType = OneDimGridBase<RealType>;
  int npts       = 500;

  // Parallelize correction of MO's across MPI ranks
  std::vector<int> offset;
  FairDivideLow(orbital_set_size, Comm.size(), offset);

  int start_mo = offset[Comm.rank()];
  int end_mo   = offset[Comm.rank() + 1];
  app_log() << "  Number of molecular orbitals to compute correction on this rank: " << end_mo - start_mo << std::endl;

// Specify dynamic scheduling explicitly for load balancing.   Each iteration should take enough
// time that scheduling overhead is not an issue.
#pragma omp parallel for schedule(dynamic) collapse(2)
  for (int center_idx = 0; center_idx < num_centers; center_idx++)
  {
    for (int mo_idx = start_mo; mo_idx < end_mo; mo_idx++)
    {
      ParticleSet localTargetPtcl(targetPtcl);
      ParticleSet localSourcePtcl(sourcePtcl);

      LCAOrbitalSet local_phi("local_phi", std::unique_ptr<LCAOrbitalSet::basis_type>(phi.myBasisSet->makeClone()),
                              phi.getOrbitalSetSize(), phi.isIdentity(), phi.isOMPoffload());

      LCAOrbitalSet local_eta("local_eta", std::unique_ptr<LCAOrbitalSet::basis_type>(eta.myBasisSet->makeClone()),
                              eta.getOrbitalSetSize(), eta.isIdentity(), eta.isOMPoffload());

#pragma omp critical
      app_log() << "   Working on MO: " << mo_idx << " Center: " << center_idx << std::endl;

      {
        ScopedTimer local_timer(splitPhiEtaTimer);

        *local_eta.C = *lcao.C;
        *local_phi.C = *lcao.C;
        splitPhiEta(center_idx, corrCenter, local_phi, local_eta);
      }

      bool corrO = false;
      auto& cref(*(local_phi.C));
      for (int ip = 0; ip < cref.cols(); ip++)
      {
        if (std::abs(cref(mo_idx, ip)) > 0)
        {
          corrO = true;
          break;
        }
      }

      if (corrO)
      {
        OneMolecularOrbital etaMO(&localTargetPtcl, &localSourcePtcl, &local_eta);
        etaMO.changeOrbital(center_idx, mo_idx);

        OneMolecularOrbital phiMO(&localTargetPtcl, &localSourcePtcl, &local_phi);
        phiMO.changeOrbital(center_idx, mo_idx);

        SpeciesSet& tspecies(localSourcePtcl.getSpeciesSet());
        int iz     = tspecies.addAttribute("charge");
        RealType Z = tspecies(iz, localSourcePtcl.GroupID[center_idx]);

        RealType Rc_max = 0.2;
        RealType rc     = 0.1;

        RealType dx = rc * 1.2 / npts;
        ValueVector pos(npts);
        ValueVector ELideal(npts);
        ValueVector ELcurr(npts);
        for (int i = 0; i < npts; i++)
        {
          pos[i] = (i + 1.0) * dx;
        }

        RealType eta0 = etaMO.phi(0.0);
        ValueVector ELorig(npts);
        CuspCorrection cusp(info(center_idx, mo_idx));
        {
          ScopedTimer local_timer(computeTimer);
          minimizeForRc(cusp, phiMO, Z, rc, Rc_max, eta0, pos, ELcurr, ELideal);
        }
        // Update shared object.  Each iteration accesses a different element and
        // this is an array (no bookkeeping data to update), so no synchronization
        // is necessary.
        info(center_idx, mo_idx) = cusp.cparam;
      }
    }
  }

  for (int root = 0; root < Comm.size(); root++)
  {
    int start_mo = offset[root];
    int end_mo   = offset[root + 1];
    for (int mo_idx = start_mo; mo_idx < end_mo; mo_idx++)
    {
      for (int center_idx = 0; center_idx < num_centers; center_idx++)
      {
        broadcastCuspInfo(info(center_idx, mo_idx), Comm, root);
      }
    }
  }
}

generatePSetTimerNames()

static const TimerNameList_t<PSetTimers> qmcplusplus::generatePSetTimerNames ( std::string &  obj_name )

static

Definition at line 47 of file ParticleSet.cpp.

References PS_accept, PS_donePbyP, PS_dt_move, PS_loadWalker, PS_mw_copy, PS_newpos, and PS_update.

{
  return {{PS_newpos, "ParticleSet:" + obj_name + "::computeNewPosDT"},
          {PS_donePbyP, "ParticleSet:" + obj_name + "::donePbyP"},
          {PS_accept, "ParticleSet:" + obj_name + "::acceptMove"},
          {PS_loadWalker, "ParticleSet:" + obj_name + "::loadWalker"},
          {PS_update, "ParticleSet:" + obj_name + "::update"},
          {PS_dt_move, "ParticleSet:" + obj_name + "::dt_move"},
          {PS_mw_copy, "ParticleSet:" + obj_name + "::mw_copy"}};
}

generateRandomRotationMatrix()

QMCTraits::TensorType qmcplusplus::generateRandomRotationMatrix ( RandomBase< QMCTraits::FullPrecRealType > &  rng )

inline

Create a random 3D rotation matrix using a random generator.

Definition at line 25 of file RandomRotationMatrix.h.

Referenced by NonLocalECPotential::evalIonDerivsImpl(), SOECPotential::evaluateImpl(), NonLocalECPotential::evaluateImpl(), NonLocalECPotential::evaluateOneBodyOpMatrix(), NonLocalECPotential::evaluateOneBodyOpMatrixForceDeriv(), SOECPotential::evaluateValueAndDerivatives(), NonLocalECPotential::evaluateValueAndDerivatives(), SOECPotential::mw_evaluateImpl(), and NonLocalECPotential::mw_evaluateImpl().

{
  auto rng1 = rng();
  auto rng2 = rng();
  auto rng3 = rng();
  return generateRotationMatrix<QMCTraits::RealType>(rng1, rng2, rng3);
  // The order of evaluation of function arguments is unspecified by the standard.
  // The following code will cause failures in the deterministic tests.
  // return generateRotationMatrix<QMCTraits::RealType>(rng(), rng(), rng());
}

generateRotationMatrix()

Tensor<T, 3> qmcplusplus::generateRotationMatrix ( T  rng1, T  rng2, T  rng3  )

inline

Create a random 3D rotation matrix from three random numbers.

Each input random number should be in the range [0,1). See the script Numerics/tests/derive_random_rotation.py for more information about the algorithm.

Definition at line 27 of file RotationMatrix3D.h.

References cos(), sin(), and sqrt().

{
  // The angular values for a random rotation matrix
  // phi : 0 to 2*pi
  // psi : 0 to 2*pi
  // cth : -1 to 1  (cth = cos(theta))
  T phi(TWOPI * rng1);
  T psi(TWOPI * rng2);
  T cth(1.0 - 2 * rng3);
  T sph(std::sin(phi)), cph(std::cos(phi));
  T sth(std::sqrt(1.0 - cth * cth));
  T sps(std::sin(psi)), cps(std::cos(psi));
  // clang-format off
  return Tensor<T,3>( cph * cth * cps - sph * sps,
                      sph * cth * cps + cph * sps,
                     -sth * cps,
                     -cph * cth * sps - sph * cps,
                     -sph * cth * sps + cph * cps,
                      sth * sps,
                      cph * sth,
                      sph * sth,
                      cth);
  // clang-format on
}

get_first_address()

T* qmcplusplus::get_first_address ( ParticleAttrib< TinyVector< T, D >> &  a )

inline

Definition at line 96 of file ParticleAttrib.h.

Referenced by WalkerConfigurations::putConfigurations(), HDFWalkerInput_0_4::read_hdf5(), HDFWalkerInput_0_4::read_hdf5_scatter(), and HDFWalkerInput_0_4::read_phdf5().

{
  return &(a[0][0]);
}

get_gridinfo_from_posgrid()

void get_gridinfo_from_posgrid	(	const std::vector< PosType > &	posgridlist,
		const IndexType &	axis,
		RealType &	lx,
		RealType &	rx,
		RealType &	dx,
		IndexType &	Nx
	)

Definition at line 6 of file FSUtilities.cpp.

Referenced by SkParserBase::compute_grid().

{
  std::vector<RealType> kx;
  kx.resize(posgridlist.size());

  for (IndexType i = 0; i < posgridlist.size(); i++)
    kx[i] = posgridlist[i][axis];

  std::vector<RealType>::iterator it;

  std::sort(kx.begin(), kx.end());

  it = std::unique(kx.begin(), kx.end());

  lx = *(kx.begin());
  rx = *(it - 1);
  Nx = it - kx.begin();
  dx = (rx - lx) / RealType(Nx - 1);
}

get_h5_datatype()

hid_t qmcplusplus::get_h5_datatype ( const T &  )

inline

map C types to hdf5 native types bool is explicit removed due to the fact that it is implementation-dependant

Referenced by h5d_append(), h5d_check_type(), h5d_read(), and h5d_write().

get_last_address()

T* qmcplusplus::get_last_address ( ParticleAttrib< TinyVector< T, D >> &  a )

inline

Definition at line 102 of file ParticleAttrib.h.

Referenced by WalkerConfigurations::putConfigurations().

{
  return &(a[0][0]) + D * a.size();
}

get_leaf_name()

std::string qmcplusplus::get_leaf_name

(

const std::string &

stack_name

)

Definition at line 219 of file TimerManager.cpp.

Referenced by TimerManager< qmcplusplus::TimerType< CLOCK > >::output_timing(), and TimerManager< qmcplusplus::TimerType< CLOCK > >::print_stack().

{
  int pos = stack_name.find_last_of(TIMER_STACK_SEPARATOR);
  if (pos == std::string::npos)
    return stack_name;

  return stack_name.substr(pos + 1, stack_name.length() - pos);
}

get_level()

int qmcplusplus::get_level

(

const std::string &

stack_name

)

Definition at line 209 of file TimerManager.cpp.

Referenced by TimerManager< qmcplusplus::TimerType< CLOCK > >::collate_stack_profile(), TimerManager< qmcplusplus::TimerType< CLOCK > >::output_timing(), and TimerManager< qmcplusplus::TimerType< CLOCK > >::print_stack().

{
  int level = 0;
  for (int i = 0; i < stack_name.length(); i++)
    if (stack_name[i] == TIMER_STACK_SEPARATOR)
      level++;

  return level;
}

get_two_species_particleset()

ParticleSet qmcplusplus::get_two_species_particleset

(

const SimulationCell &

simulation_cell

)

Definition at line 59 of file test_J2_derivatives.cpp.

References SpeciesSet::addSpecies(), ParticleSet::addTable(), ParticleSet::create(), ParticleSet::getSpeciesSet(), ParticleSet::R, ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({2, 2});

  elec.R[0] = {1.0, 0.0, 0.0};
  elec.R[1] = {1.1, 1.0, 0.1};
  elec.R[2] = {0.9, 0.8, 1.0};
  elec.R[3] = {0.9, 0.5, 1.1};

  SpeciesSet& tspecies = elec.getSpeciesSet();
  int upIdx            = tspecies.addSpecies("u");
  int downIdx          = tspecies.addSpecies("d");
  elec.resetGroups();

  elec.addTable(elec);
  elec.update();

  return elec;
}

getCUDAdeviceMemAllocated()

size_t qmcplusplus::getCUDAdeviceMemAllocated ( )

inline

Definition at line 35 of file CUDAallocator.hpp.

References CUDAallocator_device_mem_allocated.

Referenced by print_mem().

{ return CUDAallocator_device_mem_allocated; }

getCurrentLocalEnergy()

void getCurrentLocalEnergy	(	const ValueVector &	pos,
		RealType	Zeff,
		RealType	Rc,
		RealType	originalELatRc,
		CuspCorrection &	cusp,
		OneMolecularOrbital &	phiMO,
		ValueVector &	ELcurr
	)

Compute effective local energy at vector of points.

Parameters

pos	input vector of radial distances
Zeff	effective charge from getZeff
Rc	cutoff radius
originalELatRc	Local energy at the center from the uncorrected orbital
cusp	cusp correction parameters
phiMO	uncorrected orbital (S-orbitals on this center only)
ELcurr	output local energy at each distance in pos

Definition at line 374 of file CuspCorrectionConstruction.cpp.

References CuspCorrection::d2pr(), CuspCorrection::dpr(), qmcplusplus::Units::charge::e, OneMolecularOrbital::phi_vgl(), phiBar(), and CuspCorrection::Rr().

Referenced by evaluateForPhi0Body().

{
  // assert(pos.size() == ELcurr.size());
  ValueType val;
  GradType grad;
  ValueType lap;
  phiMO.phi_vgl(Rc, val, grad, lap);
  RealType dE = originalELatRc - (-0.5 * lap / val - Zeff / Rc);
  for (int i = 0; i < pos.size(); i++)
  {
    RealType r = pos[i];
    // prevent NaN's if phiBar is zero
    RealType offset = 1e-12;
    if (r <= Rc)
    {
      RealType dp = cusp.dpr(r);
      ELcurr[i]   = -0.5 * cusp.Rr(r) * (2.0 * dp / r + cusp.d2pr(r) + dp * dp) / (offset + phiBar(cusp, r, phiMO)) -
          Zeff / r + dE;
    }
    else
    {
      phiMO.phi_vgl(pos[i], val, grad, lap);
      ELcurr[i] = -0.5 * lap / val - Zeff / r + dE;
    }
  }
}

getDataShape()

bool qmcplusplus::getDataShape ( hid_t  grp, const std::string &  aname, std::vector< IT > &  sizes_out  )

inline

free template function to read the (user) dimension and shape of the dataset.

The dimensions contributed by T is excluded.

Template Parameters

T	data type supported by h5_space_type

Parameters

grp	group id
aname	name of the dataspace
sizes_out	sizes of each direction. For a scalar, sizes_out.size() == 0

Returns

true if sizes_out is extracted successfully

For example, if the data on the file is Matrix<TinyVector<std::complex<double>, 3>> The dataset on the file has a rank of 2 (matrix) + 1 (TinyVector) + 1 (std::complex) + 0 (double) = 4 getDataShape<TinyVector<std::complex<double>, 3>> only returns the first 2 dimension getDataShape<std::complex<double>> only returns the first 3 dimension getDataShape<double> returns all the 4 dimension

Definition at line 45 of file hdf_wrapper_functions.h.

References rank.

{
  using TSpaceType = h5_space_type<T, 0>;
  TSpaceType TSpace;

  hid_t h1        = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  hid_t dataspace = H5Dget_space(h1);
  int rank        = H5Sget_simple_extent_ndims(dataspace);

  bool success = false;
  if (h1 >= 0 && dataspace >= 0 && rank >= 0)
  {
    // check if the rank is sufficient to hold the data type
    if (rank < TSpaceType::rank)
      throw std::runtime_error(aname + " dataset is too small for the requested data type");
    else
    {
      std::vector<hsize_t> sizes_in(rank);
      int status_n = H5Sget_simple_extent_dims(dataspace, sizes_in.data(), NULL);

      // check if the lowest dimensions match the data type
      int user_rank   = rank - TSpaceType::added_rank();
      bool size_match = true;
      for (int dim = user_rank, dim_type = 0; dim < rank; dim++, dim_type++)
        if (sizes_in[dim] != TSpace.dims[dim_type])
          size_match = false;
      if (!size_match)
        throw std::runtime_error("The lower dimensions (container element type) of " + aname +
                                 " dataset do not match the requested data type");
      else
      {
        // save the sizes of each directions excluding dimensions contributed by the data type
        sizes_out.resize(user_rank);
        for (int dim = 0; dim < user_rank; dim++)
          sizes_out[dim] = static_cast<IT>(sizes_in[dim]);
        success = true;
      }
    }
  }

  H5Sclose(dataspace);
  H5Dclose(h1);
  return success;
}

getDriftScale()

T qmcplusplus::getDriftScale ( T  tau, const ParticleAttrib< TinyVector< TG, D >> &  ga  )

inline

Definition at line 24 of file DriftOperators.h.

References Dot(), and sqrt().

Referenced by setScaledDrift().

{
  T vsq = Dot(ga, ga);
  return (vsq < std::numeric_limits<T>::epsilon()) ? tau : ((-1.0 + std::sqrt(1.0 + 2.0 * tau * vsq)) / vsq);
}

getDualDeviceMemAllocated()

size_t qmcplusplus::getDualDeviceMemAllocated ( )

inline

Definition at line 34 of file DualAllocator.hpp.

References dual_device_mem_allocated.

{ return dual_device_mem_allocated; }

getELchi2()

RealType getELchi2	(	const ValueVector &	ELcurr,
		const ValueVector &	ELideal
	)

Sum of squares difference between the current and ideal local energies This is the objective function to be minimized.

Parameters

Elcurr	current local energy
Elideal	ideal local energy

Definition at line 432 of file CuspCorrectionConstruction.cpp.

Referenced by evaluateForPhi0Body().

{
  assert(ELcurr.size() == ELideal.size());

  RealType chi2 = 0.0;
  for (int i = 0; i < ELcurr.size(); i++)
  {
    RealType diff = ELcurr[i] - ELideal[i];
    chi2 += diff * diff;
  }
  return chi2;
}

getGlobalTimerManager()

TimerManager< NewTimer > & getGlobalTimerManager

(

)

Definition at line 44 of file TimerManager.cpp.

Referenced by createGlobalTimer(), main(), and QMCMain::QMCMain().

{
  if (!global_timer_manager)
    global_timer_manager = std::make_unique<TimerManager<NewTimer>>();
  return *global_timer_manager;
}

getIdealLocalEnergy()

void getIdealLocalEnergy	(	const ValueVector &	pos,
		RealType	Z,
		RealType	Rc,
		RealType	ELorigAtRc,
		ValueVector &	ELideal
	)

Ideal local energy at a vector of points.

Parameters

pos	input vector of radial distances
Z	nuclear charge
Rc	cutoff radius where the correction meets the actual orbital
ELorigAtRc	local energy at Rc. beta0 is adjusted to make energy continuous at Rc
ELideal	- output the ideal local energy at pos values

Definition at line 317 of file CuspCorrectionConstruction.cpp.

References getOneIdealLocalEnergy().

Referenced by minimizeForPhiAtZero().

{
  // assert(pos.size() == ELideal.size()
  RealType beta0 = 0.0;
  RealType tmp   = getOneIdealLocalEnergy(Rc, Z, beta0);
  beta0          = (ELorigAtRc - tmp) / (Z * Z);
  for (int i = 0; i < pos.size(); i++)
  {
    ELideal[i] = getOneIdealLocalEnergy(pos[i], Z, beta0);
  }
}

getOffloadDevicePtr()

T* qmcplusplus::getOffloadDevicePtr

(

T *

host_ptr

)

Definition at line 38 of file OMPallocator.hpp.

Referenced by OMPallocator< Value >::allocate(), and OMPallocator< Value >::deallocate().

{
  T* device_ptr;
  PRAGMA_OFFLOAD("omp target data use_device_ptr(host_ptr)") { device_ptr = host_ptr; }
  return device_ptr;
}

getOMPdeviceMemAllocated()

size_t qmcplusplus::getOMPdeviceMemAllocated ( )

inline

Definition at line 35 of file OMPallocator.hpp.

References OMPallocator_device_mem_allocated.

Referenced by print_mem().

{ return OMPallocator_device_mem_allocated; }

getOneIdealLocalEnergy()

RealType getOneIdealLocalEnergy	(	RealType	r,
		RealType	Z,
		RealType	beta0
	)

Ideal local energy at one point.

Parameters

r	input radial distance
Z	nuclear charge
beta0	adjustable parameter to make energy continuous at Rc

Definition at line 303 of file CuspCorrectionConstruction.cpp.

Referenced by getIdealLocalEnergy().

{
  RealType beta[7] = {3.25819, -15.0126, 33.7308, -42.8705, 31.2276, -12.1316, 1.94692};
  RealType idealEL = beta0;
  RealType r1      = r * r;
  for (int i = 0; i < 7; i++)
  {
    idealEL += beta[i] * r1;
    r1 *= r;
  }
  return idealEL * Z * Z;
}

getOriginalLocalEnergy()

RealType getOriginalLocalEnergy	(	const ValueVector &	pos,
		RealType	Zeff,
		RealType	Rc,
		OneMolecularOrbital &	phiMO,
		ValueVector &	Elorig
	)

Local energy from uncorrected orbital.

Parameters

pos	input vector of radial distances
Zeff	nuclear charge
Rc	cutoff radius
phiMO	uncorrected orbital (S-orbitals on this center only)
ELorig	output local energy at each distance in pos

Return is value of local energy at zero. This is the value needed for subsequent computations. The routine can be called with an empty vector of positions to get just this value.

Definition at line 408 of file CuspCorrectionConstruction.cpp.

References OneMolecularOrbital::phi_vgl().

Referenced by minimizeForPhiAtZero().

{
  // assert(pos.size() == ELorig.size());

  ValueType val;
  GradType grad;
  ValueType lap;
  for (int i = 0; i < pos.size(); i++)
  {
    RealType r = pos[i];
    phiMO.phi_vgl(r, val, grad, lap);
    ELorig[i] = -0.5 * lap / val - Zeff / r;
  }

  phiMO.phi_vgl(Rc, val, grad, lap);
  return -0.5 * lap / val - Zeff / Rc;
}

getRatioByColSubstitution() [1/3]

T qmcplusplus::getRatioByColSubstitution ( const T *restrict  pinv, const T *restrict  tc, int  m, int  colchanged  )

inline

evaluate the determinant ratio with a column substitution

Definition at line 140 of file determinant_operators.h.

References BLAS::dot(), and qmcplusplus::Units::distance::m.

{
  return BLAS::dot(m, pinv + colchanged, m, tc, 1);
}

getRatioByColSubstitution() [2/3]

MAT::value_type qmcplusplus::getRatioByColSubstitution ( const MAT &  pinv, const VV &  tc, int  colchanged  )

inline

Definition at line 146 of file determinant_operators.h.

References BLAS::dot().

{
  return BLAS::dot(pinv.cols(), pinv.data() + colchanged, pinv.cols(), tc.data(), 1);
}

getRatioByColSubstitution() [3/3]

MAT::value_type qmcplusplus::getRatioByColSubstitution ( const MAT &  refinv, const VV &  tcm, VV &  ratios, int  m, int  colchanged, int  r_replaced, IV &  ind  )

inline

evaluate the ratio with a column substitution and multiple row substitutions

Parameters

refinv	reference inverse(m,m)
tcm	new column whose size > m
ratios	ratios of the row substitutions with the column substitution
m	dimension
colchanged	ratio with a column substitution of refinv
r_replaced	row index for the excitations in ind
ind	indexes for the excited states (rows)

Returns

the ratio when a column is replaced for the refinv

Definition at line 164 of file determinant_operators.h.

References BLAS::dot(), and qmcplusplus::Units::distance::m.

{
  using value_type = typename MAT::value_type;
  //save the value of refinv(r,c)
  value_type old_v              = refinv(r_replaced, colchanged);
  value_type pinned             = tcm[r_replaced] * old_v;
  typename MAT::value_type res0 = BLAS::dot(m, refinv.data() + colchanged, m, tcm.data(), 1);
  for (int i = 0; i < ind.size(); ++i)
    ratios[i] = res0 - pinned + old_v * tcm[ind[i] + m];
  return res0;
}

getRatiosByRowSubstitution() [1/2]

void qmcplusplus::getRatiosByRowSubstitution ( const T *restrict  tm_new, const T *restrict  r_replaced, T *restrict  ratios, int  m, int  howmany  )

inline

Definition at line 106 of file determinant_operators.h.

References BLAS::gemv(), and qmcplusplus::Units::distance::m.

{
  BLAS::gemv('T', m, howmany, const_one(T()), tm_new, m, r_replaced, 1, T(), ratios, 1);
}

getRatiosByRowSubstitution() [2/2]

void qmcplusplus::getRatiosByRowSubstitution ( const T *restrict  tm_new, const T *restrict  r_replaced, T *restrict  ratios, int  m, const INDARRAY &  ind  )

inline

Definition at line 116 of file determinant_operators.h.

References BLAS::dot(), and qmcplusplus::Units::distance::m.

{
  for (int i = 0; i < ind.size(); ++i)
    ratios[i] = BLAS::dot(r_replaced, tm_new + ind[i] * m, m);
}

getRatiosByRowSubstitution_dummy()

void qmcplusplus::getRatiosByRowSubstitution_dummy ( const T *restrict  tm_new, const T *restrict  r_replaced, T *restrict  ratios, int  m, int  howmany  )

inline

Definition at line 127 of file determinant_operators.h.

References BLAS::dot(), and qmcplusplus::Units::distance::m.

{
  for (int i = 0; i < howmany; ++i)
    ratios[i] = BLAS::dot(r_replaced, tm_new + i * m, m);
}

getScaledDrift()

void qmcplusplus::getScaledDrift ( Tt  tau, const TinyVector< TG, D > &  qf, TinyVector< T, D > &  drift  )

inline

evaluate a drift with a real force

Parameters

tau	timestep
qf	quantum force
drift

Definition at line 36 of file DriftOperators.h.

References convertToReal(), dot(), and sqrt().

Referenced by DMCUpdatePbyPL2::advanceWalker(), and assignDrift().

{
  //We convert the complex gradient to real and temporarily store in drift.
  convertToReal(qf, drift);
  T vsq = dot(drift, drift);
  T sc  = (vsq < std::numeric_limits<T>::epsilon()) ? tau : ((-1.0 + std::sqrt(1.0 + 2.0 * tau * vsq)) / vsq);
  //Apply the umrigar scaled drift.
  drift *= sc;
}

getScaledDriftL2()

void qmcplusplus::getScaledDriftL2 ( Tt  tau, const TinyVector< TG, D > &  qf, const Tensor< T, D > &  Dmat, TinyVector< T, D > &  Kvec, TinyVector< T, D > &  drift  )

inline

evaluate a drift with a real force with rescaling for an L2 potential

Parameters

tau	timestep
qf	quantum force
drift

Definition at line 52 of file DriftOperators.h.

References convertToReal(), dot(), and sqrt().

Referenced by DMCUpdatePbyPL2::advanceWalker().

{
  //We convert the complex gradient to real and temporarily store in drift.
  convertToReal(qf, drift);
  //modify the bare drift in the presence of L2 potentials
  drift = dot(Dmat, drift) - Kvec;
  T vsq = dot(drift, drift);
  T sc  = (vsq < std::numeric_limits<T>::epsilon()) ? tau : ((-1.0 + std::sqrt(1.0 + 2.0 * tau * vsq)) / vsq);
  //Apply the umrigar scaled drift.
  drift *= sc;
}

getSplineBound()

void qmcplusplus::getSplineBound ( const T  x, const int  nmax, int &  ind, TRESIDUAL &  dx  )

inline

break x into the integer part and residual part and apply bounds

Parameters

x	input coordinate
nmax	input upper bound of the integer part
ind	output integer part
dx	output fractional part

x in the range of [0, nmax+1) will be split correctly. x < 0, ind = 0, dx = 0 x >= nmax+1, ind = nmax, dx = 1 - epsilon

Attention: nmax is not the number grid points but the maximum allowed grid index For example, ng is the number of grid point. the actual grid points indices are 0, 1, ..., ng - 1. In a periodic/anti periodic spline, set nmax = ng - 1 In a natural boundary spline, set nmax = ng - 2 because the end point should be excluded and the last grid point has an index ng - 2.

Definition at line 37 of file SplineBound.hpp.

References floor().

Referenced by BsplineFunctor< REAL >::evaluate(), BsplineFunctor< REAL >::evaluate_impl(), BsplineFunctor< REAL >::evaluateDerivatives(), BsplineFunctor< REAL >::evaluateV(), BsplineFunctor< REAL >::evaluateVGL(), and test_spline_bounds().

{
  // lower bound
  if (x < 0)
  {
    ind = 0;
    dx  = T(0);
  }
  else
  {
#if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_CLANG_COMPILER)
    T ipart = std::floor(x);
    dx      = x - ipart;
#else
    T ipart;
    dx = std::modf(x, &ipart);
#endif
    ind = static_cast<int>(ipart);
    // upper bound
    if (ind > nmax)
    {
      ind = nmax;
      dx  = T(1) - std::numeric_limits<T>::epsilon();
    }
  }
}

getSplinedSOPot()

QMCTraits::RealType qmcplusplus::getSplinedSOPot	(	SOECPComponent *	so_comp,
		int	l,
		double	r
	)

Definition at line 44 of file test_ecp.cpp.

References SOECPComponent::sopp_m_.

Referenced by TEST_CASE().

{ return so_comp->sopp_m_[l]->splint(r); }

getStats()

void getStats	(	const std::vector< RealType > &	vals,
		RealType &	avg,
		RealType &	err,
		int	start = 0
	)

Simpleaverage and error estimate.

input array of values to be averaged. returns avg and err. Can pass a start index to average from "start" to the end of the array

Definition at line 31 of file FSUtilities.cpp.

References n, and sqrt().

Referenced by QMCFiniteSize::calcLeadingOrderCorrections(), QMCFiniteSize::calcPotentialCorrection(), estimateEquilibration(), and SkParserHDF5::parse().

{
  avg   = 0.0;
  int n = 0;
  for (int i = start; i < vals.size(); i++)
  {
    avg += vals[i];
    n++;
  }
  avg /= n;
  err = 0.0;
  for (int i = start; i < vals.size(); i++)
  {
    err += (vals[i] - avg) * (vals[i] - avg);
  }
  err /= n;
  err = std::sqrt(err);
}

getSYCLDefaultDeviceDefaultQueue()

sycl::queue & getSYCLDefaultDeviceDefaultQueue

(

)

return a reference to the per-device default queue

Definition at line 18 of file SYCLruntime.cpp.

References SYCLDeviceManager::getDefaultDeviceDefaultQueue().

Referenced by SYCLSharedAllocator< T, ALIGN >::allocate(), SYCLAllocator< std::int64_t >::allocate(), SYCLHostAllocator< int >::allocate(), SYCLAllocator< std::int64_t >::copyDeviceToDevice(), SYCLAllocator< std::int64_t >::copyFromDevice(), SYCLAllocator< std::int64_t >::copyToDevice(), createSYCLInOrderQueueOnDefaultDevice(), createSYCLQueueOnDefaultDevice(), SYCLSharedAllocator< T, ALIGN >::deallocate(), SYCLAllocator< std::int64_t >::deallocate(), SYCLHostAllocator< int >::deallocate(), getSYCLdeviceFreeMem(), TEST_CASE(), and test_inverse().

{ return SYCLDeviceManager::getDefaultDeviceDefaultQueue(); }

getSYCLdeviceFreeMem()

size_t getSYCLdeviceFreeMem

(

)

query free memory on the default device

Definition at line 31 of file SYCLruntime.cpp.

References getSYCLDefaultDeviceDefaultQueue().

Referenced by print_mem().

{
  auto device = getSYCLDefaultDeviceDefaultQueue().get_device();
  if (device.has(sycl::aspect::ext_intel_free_memory))
    return getSYCLDefaultDeviceDefaultQueue().get_device().get_info<sycl::ext::intel::info::device::free_memory>();
  else
    return 0;
}

getSYCLdeviceMemAllocated()

size_t qmcplusplus::getSYCLdeviceMemAllocated ( )

inline

Definition at line 37 of file SYCLallocator.hpp.

References SYCLallocator_device_mem_allocated.

Referenced by print_mem().

{ return SYCLallocator_device_mem_allocated; }

getTestCaseForWeights()

auto qmcplusplus::getTestCaseForWeights	(	Real	value1,
		Real	value2,
		Real	value3
	)

just set the values to test the electron weights

Definition at line 309 of file test_bare_kinetic.cpp.

References CHECK().

Referenced by TEST_CASE().

{
  return [value1, value2,
          value3](RefVectorWithLeader<OperatorBase>& o_list, RefVectorWithLeader<TrialWaveFunction>& twf_list,
                  RefVectorWithLeader<ParticleSet>& p_list, Matrix<Real>& kinetic_energies,
                  std::vector<ListenerVector<Real>>& listeners, std::vector<ListenerVector<Real>>& ion_listeners) {
    auto& bare_ke = o_list[0];
    bare_ke.mw_evaluatePerParticle(o_list, twf_list, p_list, listeners, ion_listeners);
    CHECK(bare_ke.getValue() == Approx(value1));
    auto& bare_ke2 = o_list[1];
    CHECK(bare_ke2.getValue() == Approx(value1));
    // Check that the sum of the particle energies is consistent with the total.
    CHECK(std::accumulate(kinetic_energies.begin(), kinetic_energies.begin() + kinetic_energies.cols(), 0.0) ==
          Approx(bare_ke.getValue()));
    // check a single particle
    CHECK(std::accumulate(kinetic_energies[1], kinetic_energies[1] + kinetic_energies.cols(), 0.0) == Approx(value1));

    auto& elec  = p_list[0];
    elec.L[0]   = 2.0;
    elec.L[1]   = 1.0;
    auto& elec2 = p_list[1];
    elec2.L[0]  = 2.0;
    elec2.L[1]  = 1.0;

    bare_ke.mw_evaluatePerParticle(o_list, twf_list, p_list, listeners, ion_listeners);
    CHECK(std::accumulate(kinetic_energies.begin(), kinetic_energies.begin() + kinetic_energies.cols(), 0.0) ==
          Approx(bare_ke.getValue()));
    CHECK(std::accumulate(kinetic_energies[1], kinetic_energies[1] + kinetic_energies.cols(), 0.0) == Approx(value2));

    // test that mw_evaluatePerParticleWithToperator decays to mw_evaluatePerParticle
    // If mw_evaluatePerParticle follows the standard behavior in OperatorBase the Listner will not receive a report
    // and tis values will remain as in the previous check.
    elec.L[0]  = 1.0;
    elec.L[1]  = 0.0;
    elec2.L[0] = 1.0;
    elec2.L[1] = 0.0;

    bare_ke.mw_evaluatePerParticleWithToperator(o_list, twf_list, p_list, listeners, ion_listeners);
    CHECK(std::accumulate(kinetic_energies[1], kinetic_energies[1] + kinetic_energies.cols(), 0.0) == Approx(value3));
  };
}

getUnscaledDrift()

void qmcplusplus::getUnscaledDrift ( Tt  tau, const TinyVector< TG, D > &  qf, TinyVector< T, D > &  drift  )

inline

evaluate a drift with a real force and no rescaling

Parameters

tau	timestep
qf	quantum force
drift

Definition at line 70 of file DriftOperators.h.

References convertToReal().

{
  //We convert the complex gradient to real and temporarily store in drift.
  convertToReal(qf, drift);
  drift *= tau;
}

getZeff()

RealType getZeff	(	RealType	Z,
		RealType	etaAtZero,
		RealType	phiBarAtZero
	)

Effective nuclear charge to keep effective local energy finite at zero.

Parameters

Z	nuclear charge
etaAtZero	value of non-S orbitals at this center
phiBarAtZero	value of corrected orbital at zero

Definition at line 362 of file CuspCorrectionConstruction.cpp.

Referenced by evaluateForPhi0Body(), and minimizeForPhiAtZero().

{ return Z * (1.0 + etaAtZero / phiBarAtZero); }

h5d_append()

bool qmcplusplus::h5d_append ( hid_t  grp, const std::string &  aname, hsize_t &  current, hsize_t  ndims, const hsize_t *const  dims, const T *const  first, hsize_t  chunk_size = 1, hid_t  xfer_plist = H5P_DEFAULT  )

inline

Definition at line 399 of file hdf_wrapper_functions.h.

References dims, and get_h5_datatype().

Referenced by ObservableHelper::write(), TraceBuffer< TraceInt >::write_hdf(), and WalkerLogBuffer< WLog::Real >::writeHDF().

{
  //app_log()<<omp_get_thread_num()<<"  h5d_append  group = "<<grp<<"  name = "<<aname.c_str()<< std::endl;
  if (grp < 0)
    return true;
  hid_t h5d_type_id = get_h5_datatype(*first);
  hid_t dataspace;
  hid_t memspace;
  hid_t dataset = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  std::vector<hsize_t> max_dims(ndims);
  max_dims[0] = H5S_UNLIMITED;
  for (int d = 1; d < ndims; ++d)
    max_dims[d] = dims[d];
  herr_t ret = -1;
  if (dataset < 0) //missing create one
  {
    //set file pointer
    current = 0;
    // set max and chunk dims
    std::vector<hsize_t> chunk_dims(ndims);
    chunk_dims[0] = chunk_size;
    for (int d = 1; d < ndims; ++d)
      chunk_dims[d] = dims[d];
    // create a dataspace sized to the current buffer
    dataspace = H5Screate_simple(ndims, dims, max_dims.data());
    // create dataset property list
    hid_t p = H5Pcreate(H5P_DATASET_CREATE);
    // set layout (chunked, contiguous)
    hid_t sl = H5Pset_layout(p, H5D_CHUNKED);
    // set chunk size
    hid_t cs = H5Pset_chunk(p, ndims, chunk_dims.data());
    // create the dataset
    dataset = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, p, H5P_DEFAULT);
    // create memory dataspace, size of current buffer
    memspace = H5Screate_simple(ndims, dims, NULL);
    // write the data for the first time
    ret = H5Dwrite(dataset, h5d_type_id, memspace, dataspace, xfer_plist, first);
    // update the "file pointer"
    current = dims[0];

    //app_log()<<"  creating dataset"<< std::endl;
    //if(dataspace<0) app_log()<<"    dataspace could not be created"<< std::endl;
    //else            app_log()<<"    dataspace creation successful"<< std::endl;
    //if(p<0)         app_log()<<"    property list could not be created"<< std::endl;
    //else            app_log()<<"    property list creation successful"<< std::endl;
    //if(sl<0)        app_log()<<"    layout could not be set"<< std::endl;
    //else            app_log()<<"    layout set successfully"<< std::endl;
    //if(cs<0)        app_log()<<"    chunk size could not be set"<< std::endl;
    //else            app_log()<<"    chunk size set successfully"<< std::endl;
    //if(dataset<0)   app_log()<<"    dataset could not be created"<< std::endl;
    //else            app_log()<<"    dataset creation successful"<< std::endl;
    //if(memspace<0)  app_log()<<"    memspace could not be created"<< std::endl;
    //else            app_log()<<"    memspace creation successful"<< std::endl;
    //if(ret<0)       app_log()<<"    data could not be written"<< std::endl;
    //else            app_log()<<"    data write successful"<< std::endl;
    //H5Eprint(NULL);

    // close the property list
    H5Pclose(p);
  }
  else
  {
    // new end of file
    std::vector<hsize_t> start(ndims);
    std::vector<hsize_t> end(ndims);
    for (int d = 1; d < ndims; ++d)
    {
      start[d] = 0;
      end[d]   = dims[d];
    }
    start[0] = current;
    end[0]   = start[0] + dims[0];
    //extend the dataset (file)
    herr_t he = H5Dset_extent(dataset, end.data());
    //get the corresponding dataspace (filespace)
    dataspace = H5Dget_space(dataset);
    //set the extent
    herr_t hse = H5Sset_extent_simple(dataspace, ndims, end.data(), max_dims.data());
    //select hyperslab/slice of multidimensional data for appended write
    const std::vector<hsize_t> ones(ndims, 1);
    herr_t hsh = H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, start.data(), NULL, ones.data(), dims);
    //create memory space describing current data block
    memspace = H5Screate_simple(ndims, dims, NULL);
    //append the datablock to the dataset
    ret = H5Dwrite(dataset, h5d_type_id, memspace, dataspace, H5P_DEFAULT, first);
    // update the "file pointer"
    current = end[0];

    //app_log()<<"  appending to dataset"<< std::endl;
    //app_log()<<"      ndims = "<<ndims<< std::endl;
    //app_log()<<"      dims  = "<<dims[0]<<" "<<dims[1]<< std::endl;
    //app_log()<<"      start = "<<start[0]<<" "<<start[1]<< std::endl;
    //app_log()<<"      end   = "<<end[0]<<" "<<end[1]<< std::endl;
    //app_log()<<"      current = "<<current<<" "<<&current<< std::endl;
    //if(hse<0)       app_log()<<"    set_extent failed"<< std::endl;
    //else            app_log()<<"    set_extent successful"<< std::endl;
    //if(hsh<0)       app_log()<<"    select_hyperslab failed"<< std::endl;
    //else            app_log()<<"    select_hyperslab successful"<< std::endl;
    //if(he<0)        app_log()<<"    extend failed"<< std::endl;
    //else            app_log()<<"    extend successful"<< std::endl;
    //if(dataspace<0) app_log()<<"    dataspace could not be gotten"<< std::endl;
    //else            app_log()<<"    dataspace get successful"<< std::endl;
    //if(memspace<0)  app_log()<<"    memspace could not be created"<< std::endl;
    //else            app_log()<<"    memspace creation successful"<< std::endl;
    //if(ret<0)       app_log()<<"    data could not be written"<< std::endl;
    //else            app_log()<<"    data write successful"<< std::endl;
    //H5Eprint(NULL);
  }
  // cleanup
  H5Sclose(memspace);
  H5Sclose(dataspace);
  H5Dclose(dataset);
  return ret != -1;
}

h5d_check_existence()

bool qmcplusplus::h5d_check_existence ( hid_t  grp, const std::string &  aname  )

inline

Definition at line 136 of file hdf_wrapper_functions.h.

Referenced by h5data_proxy< T >::check_existence().

{
  if (grp < 0)
    return true;
  hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  if (h1 < 0)
  {
    H5Dclose(h1);
    return false;
  }
  H5Dclose(h1);
  return true;
}

h5d_check_type()

bool qmcplusplus::h5d_check_type ( hid_t  grp, const std::string &  aname  )

inline

Definition at line 151 of file hdf_wrapper_functions.h.

References get_h5_datatype().

{
  if (grp < 0)
    return true;
  hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  T temp(0);
  hid_t h5d_type_id = get_h5_datatype(temp);
  hid_t datatype    = H5Dget_type(h1);
  if (datatype == H5I_INVALID_HID)
    throw std::runtime_error(aname + " dataset either does not exist or there was an error determining its type.");
  htri_t equality_check = H5Tequal(datatype, h5d_type_id);
  H5Dclose(h1);
  switch (equality_check)
  {
  case 1:
    return true;
  case 0:
    return false;
  default:
    throw std::runtime_error("Type comparison attempted with an invalid type or nonexistent dataset " + aname);
  }
}

h5d_read() [1/3]

bool qmcplusplus::h5d_read ( hid_t  grp, const std::string &  aname, T *  first, hid_t  xfer_plist  )

inline

return true, if successful

Definition at line 123 of file hdf_wrapper_functions.h.

References get_h5_datatype().

Referenced by h5data_proxy< Vector< T > >::read(), h5data_proxy< std::vector< T > >::read(), h5data_proxy< T >::read(), h5data_proxy< boost::multi::array< T, 1, Alloc > >::read(), h5data_proxy< bool >::read(), h5data_proxy< Matrix< T > >::read(), h5data_proxy< accumulator_set< T > >::read(), h5data_proxy< boost::multi::array< T, 2, Alloc > >::read(), h5data_proxy< std::vector< bool > >::read(), h5data_proxy< Array< T, D > >::read(), h5data_proxy< boost::multi::array_ref< T, 1, Ptr > >::read(), h5data_proxy< double_hyperslab_proxy< CT, MAXDIM > >::read(), h5data_proxy< boost::multi::array_ref< T, 2, Ptr > >::read(), and h5data_proxy< hyperslab_proxy< CT, RANK > >::read().

{
  if (grp < 0)
    return true;
  hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  if (h1 < 0)
    return false;
  hid_t h5d_type_id = get_h5_datatype(*first);
  herr_t ret        = H5Dread(h1, h5d_type_id, H5S_ALL, H5S_ALL, xfer_plist, first);
  H5Dclose(h1);
  return ret != -1;
}

h5d_read() [2/3]

bool qmcplusplus::h5d_read	(	hid_t	grp,
		const std::string &	aname,
		hsize_t	ndims,
		const hsize_t *	gcounts,
		const hsize_t *	counts,
		const hsize_t *	offsets,
		T *	first,
		hid_t	xfer_plist
	)

return true, if successful

Definition at line 210 of file hdf_wrapper_functions.h.

References get_h5_datatype().

{
  if (grp < 0)
    return true;
  hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  if (h1 < 0)
    return false;
  //herr_t ret = H5Dread(h1, h5d_type_id, H5S_ALL, H5S_ALL, xfer_plist, first);

  hid_t dataspace = H5Dget_space(h1);
  hid_t memspace  = H5Screate_simple(ndims, counts, NULL);
  // According to the HDF5 manual (https://support.hdfgroup.org/HDF5/doc/RM/H5S/H5Sselect_hyperslab.htm)
  // , the fifth argument (count) means the number of hyper-slabs to select along each dimensions 
  // while the sixth argument (block) is the size of each hyper-slab.
  // To write a single hyper-slab of size counts in a dataset, we call
  // H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts);
  // The vector "ones" means we want to write one hyper-slab (block) along each dimensions.
  // The result is equivalent to calling 
  // H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, offsets, NULL, counts, NULL);
  // , but it implies writing count hyper-slabs along each dimension and each hyper-slab is of size one.
  const std::vector<hsize_t> ones(ndims, 1);
  herr_t ret      = H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts);

  hid_t h5d_type_id = get_h5_datatype(*first);
  ret               = H5Dread(h1, h5d_type_id, memspace, dataspace, xfer_plist, first);

  H5Sclose(dataspace);
  H5Sclose(memspace);

  H5Dclose(h1);
  return ret != -1;
}

h5d_read() [3/3]

bool qmcplusplus::h5d_read	(	hid_t	grp,
		const std::string &	aname,
		hsize_t	ndims,
		const hsize_t *	gcounts,
		const hsize_t *	counts,
		const hsize_t *	offsets,
		hsize_t	mem_ndims,
		const hsize_t *	mem_gcounts,
		const hsize_t *	mem_counts,
		const hsize_t *	mem_offsets,
		T *	first,
		hid_t	xfer_plist
	)

return true, if successful

Definition at line 302 of file hdf_wrapper_functions.h.

References get_h5_datatype().

{
  if (grp < 0)
    return true;
  hid_t h1 = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  if (h1 < 0)
    return false;

  hid_t dataspace = H5Dget_space(h1);
  if (ndims != H5Sget_simple_extent_ndims(dataspace))
    throw std::runtime_error(aname + " dataspace does not match ");
  // check gcounts???
  const std::vector<hsize_t> ones(std::max(ndims, mem_ndims), 1);
  herr_t ret = H5Sselect_hyperslab(dataspace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts);

  hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL);
  herr_t mem_ret = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts);

  hid_t h5d_type_id = get_h5_datatype(*first);
  ret               = H5Dread(h1, h5d_type_id, memspace, dataspace, xfer_plist, first);

  H5Sclose(dataspace);
  H5Sclose(memspace);

  H5Dclose(h1);
  return ret != -1;
}

h5d_write() [1/3]

bool qmcplusplus::h5d_write ( hid_t  grp, const std::string &  aname, hsize_t  ndims, const hsize_t *  dims, const T *  first, hid_t  xfer_plist  )

inline

Definition at line 175 of file hdf_wrapper_functions.h.

References dims, and get_h5_datatype().

Referenced by h5data_proxy< Vector< T > >::write(), h5data_proxy< std::vector< T > >::write(), h5data_proxy< T >::write(), h5data_proxy< boost::multi::array< T, 1, Alloc > >::write(), h5data_proxy< accumulator_set< T > >::write(), h5data_proxy< Matrix< T > >::write(), h5data_proxy< bool >::write(), h5data_proxy< boost::multi::array< T, 2, Alloc > >::write(), h5data_proxy< std::vector< bool > >::write(), h5data_proxy< Array< T, D > >::write(), h5data_proxy< boost::multi::array_ref< T, 1, Ptr > >::write(), h5data_proxy< double_hyperslab_proxy< CT, MAXDIM > >::write(), h5data_proxy< boost::multi::array_ref< T, 2, Ptr > >::write(), and h5data_proxy< hyperslab_proxy< CT, RANK > >::write().

{
  if (grp < 0)
    return true;
  hid_t h5d_type_id = get_h5_datatype(*first);
  hid_t h1          = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  herr_t ret        = -1;
  if (h1 < 0) //missing create one
  {
    hid_t dataspace = H5Screate_simple(ndims, dims, NULL);
    hid_t dataset   = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
    ret             = H5Dwrite(dataset, h5d_type_id, H5S_ALL, H5S_ALL, xfer_plist, first);
    H5Sclose(dataspace);
    H5Dclose(dataset);
  }
  else
  {
    ret = H5Dwrite(h1, h5d_type_id, H5S_ALL, H5S_ALL, H5P_DEFAULT, first);
  }
  H5Dclose(h1);
  return ret != -1;
}

h5d_write() [2/3]

bool qmcplusplus::h5d_write ( hid_t  grp, const std::string &  aname, hsize_t  ndims, const hsize_t *  gcounts, const hsize_t *  counts, const hsize_t *  offsets, const T *  first, hid_t  xfer_plist  )

inline

Definition at line 252 of file hdf_wrapper_functions.h.

References get_h5_datatype().

{
  if (grp < 0)
    return true;
  hid_t h5d_type_id = get_h5_datatype(*first);
  hid_t h1          = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  hid_t filespace, memspace;
  herr_t ret = -1;

  const std::vector<hsize_t> ones(ndims, 1);
  if (h1 < 0) //missing create one
  {
    hid_t dataspace = H5Screate_simple(ndims, gcounts, NULL);
    hid_t dataset   = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);

    hid_t filespace = H5Dget_space(dataset);
    ret             = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts);

    hid_t memspace = H5Screate_simple(ndims, counts, NULL);
    ret            = H5Dwrite(dataset, h5d_type_id, memspace, filespace, xfer_plist, first);

    H5Dclose(memspace);
    H5Sclose(filespace);
    H5Dclose(dataset);
    H5Sclose(dataspace);
  }
  else
  {
    filespace = H5Dget_space(h1);
    ret       = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts);

    memspace = H5Screate_simple(ndims, counts, NULL);
    ret      = H5Dwrite(h1, h5d_type_id, memspace, filespace, xfer_plist, first);

    H5Sclose(filespace);
    H5Dclose(memspace);
  }
  H5Dclose(h1);
  return ret != -1;
}

h5d_write() [3/3]

bool qmcplusplus::h5d_write ( hid_t  grp, const std::string &  aname, hsize_t  ndims, const hsize_t *  gcounts, const hsize_t *  counts, const hsize_t *  offsets, hsize_t  mem_ndims, const hsize_t *  mem_gcounts, const hsize_t *  mem_counts, const hsize_t *  mem_offsets, const T *  first, hid_t  xfer_plist  )

inline

Definition at line 342 of file hdf_wrapper_functions.h.

References get_h5_datatype().

{
  if (grp < 0)
    return true;
  std::cout << " h5d_write: " << mem_ndims << " " << *mem_gcounts << " " << *(mem_gcounts + 1) << " "
            << *(mem_gcounts + 2) << " " << *mem_counts << " " << *(mem_counts + 1) << " " << *(mem_counts + 2) << " "
            << *mem_offsets << " " << *(mem_offsets + 1) << " " << *(mem_offsets + 2) << " " << std::endl;
  hid_t h5d_type_id = get_h5_datatype(*first);
  hid_t h1          = H5Dopen(grp, aname.c_str(), H5P_DEFAULT);
  herr_t ret        = -1;

  const std::vector<hsize_t> ones(std::max(ndims, mem_ndims), 1);
  if (h1 < 0) //missing create one
  {
    hid_t dataspace = H5Screate_simple(ndims, gcounts, NULL);
    hid_t dataset   = H5Dcreate(grp, aname.c_str(), h5d_type_id, dataspace, H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);

    hid_t filespace = H5Dget_space(dataset);
    ret             = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts);

    hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL);
    ret            = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts);
    ret            = H5Dwrite(dataset, h5d_type_id, memspace, filespace, xfer_plist, first);

    H5Dclose(memspace);
    H5Sclose(filespace);
    H5Dclose(dataset);
    H5Sclose(dataspace);
  }
  else
  {
    hid_t filespace = H5Dget_space(h1);
    ret             = H5Sselect_hyperslab(filespace, H5S_SELECT_SET, offsets, NULL, ones.data(), counts);

    hid_t memspace = H5Screate_simple(mem_ndims, mem_gcounts, NULL);
    ret            = H5Sselect_hyperslab(memspace, H5S_SELECT_SET, mem_offsets, NULL, ones.data(), mem_counts);
    ret            = H5Dwrite(h1, h5d_type_id, memspace, filespace, xfer_plist, first);

    H5Sclose(filespace);
    H5Dclose(memspace);
  }
  H5Dclose(h1);
  return ret != -1;
}

has()

constexpr bool qmcplusplus::has

(

const R &

this_one

)

Definition at line 23 of file variant_help.hpp.

Referenced by MagnetizationDensityInput::MagnetizationDensityInputSection::checkParticularValidity(), and CustomTestInput::setFromStreamCustom().

{
  return std::holds_alternative<T>(this_one);
}

if()

if

(

c->

rank() = = 0

)

Definition at line 76 of file test_manager_mpi.cpp.

References CHECK(), EstimatorManagerNewTest::em, embt, EstimatorManagerNew::get_AverageCache(), and num_ranks.

Referenced by accum_sample(), ci_configuration2::calculateExcitations(), WalkerLogCollector::collect(), EnergyDensityEstimator::evaluate(), VirtualParticleSet::makeMoves(), EnergyDensityEstimator::put(), eeI_JastrowBuilder::putkids(), QMCDriverFactory::readSection(), SPOSetScanner::scan_path(), and EnergyDensityEstimator::set_ptcl().

  {
    double correct_value = (5.0 * num_ranks + 3.0) / (4 * (num_ranks - 1) + 5);
    CHECK(embt.em.get_AverageCache()[0] == Approx(correct_value));
    correct_value = (8.0 * num_ranks + 3.0) / (4 * (num_ranks - 1) + 5);
    CHECK(embt.em.get_AverageCache()[1] == Approx(correct_value));
    correct_value = (11.0 * num_ranks + 3.0) / (4 * (num_ranks - 1) + 5);
    CHECK(embt.em.get_AverageCache()[2] == Approx(correct_value));
    correct_value = (14.0 * num_ranks + 3.0) / (4 * (num_ranks - 1) + 5);
    CHECK(embt.em.get_AverageCache()[3] == Approx(correct_value));
  }

imag() [1/4]

float qmcplusplus::imag ( const float &  c )

inline

imaginary part of a scalar. Cannot be replaced by std::imag due to AFQMC specific needs.

Definition at line 91 of file complex_help.hpp.

Referenced by RotatedSPOs::buildOptVariables(), TrialWaveFunction::calcRatioGrad(), TrialWaveFunction::calcRatioGradWithSpin(), calcSOECP(), Quadrature3D< T >::CheckQuadratureRule(), WalkerLogCollector::collect(), WalkerLogBuffer< WLog::Real >::collect(), LogToValue< std::complex< T > >::convert(), kSpaceJastrow::evalGrad(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), TrialWaveFunction::evaluateDeltaLog(), kSpaceJastrow::evaluateDerivatives(), TrialWaveFunction::evaluateGL(), kSpaceJastrow::evaluateLog(), TrialWaveFunction::evaluateLog(), OneBodyDensityMatrices::evaluateMatrix(), RotatedSPOs::exponentiate_antisym_matrix(), ComplexExpFitClass< M >::Fit(), ComplexExpFitClass< M >::FitCusp(), TrialWaveFunction::getPhases(), RotatedSPOs::log_antisym_matrix(), main(), TrialWaveFunction::mw_accept_rejectMove(), TrialWaveFunction::mw_evaluateGL(), TrialWaveFunction::mw_evaluateLog(), OrthogExcluding(), kSpaceJastrow::ratioGrad(), WaveFunctionTester::runZeroVarianceTest(), test_C_diamond(), TEST_CASE(), test_diamond_2x1x1_xml_input(), test_gemm(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), test_one_gemm(), TrialWaveFunction::updateBuffer(), and OrbitalImages::write_orbital_xsf().

{ return 0; }

imag() [2/4]

double qmcplusplus::imag ( const double &  c )

inline

Definition at line 92 of file complex_help.hpp.

{ return 0; }

imag() [3/4]

float qmcplusplus::imag ( const std::complex< float > &  c )

inline

Definition at line 93 of file complex_help.hpp.

{ return c.imag(); }

imag() [4/4]

double qmcplusplus::imag ( const std::complex< double > &  c )

inline

Definition at line 94 of file complex_help.hpp.

{ return c.imag(); }

Include() [1/2]

bool qmcplusplus::Include ( int  i, int  j, int  k  )

inline

Definition at line 41 of file kSpaceJastrow.cpp.

Referenced by kSpaceJastrow::setupGvecs().

{
  if (i > 0)
    return true;
  else if (i == 0)
  {
    if (j > 0)
      return true;
    else if ((j == 0) && (k > 0))
      return true;
  }
  return false;
}

Include() [2/2]

bool qmcplusplus::Include ( int  i, int  j  )

inline

Definition at line 55 of file kSpaceJastrow.cpp.

{
  if (i > 0)
    return true;
  else if (i == 0)
  {
    if (j > 0)
      return true;
  }
  return false;
}

infos()

std::vector<int, CUDAHostAllocator<int> > qmcplusplus::infos	(	8	,
		1.	0
	)

Referenced by TEST_CASE().

init_string_output()

void qmcplusplus::init_string_output

(

)

Definition at line 33 of file test_output_manager.cpp.

References app_out, debug_out, err_out, infoDebug, infoError, infoLog, infoSummary, reset_string_output(), InfoStream::setStream(), and summary_out.

Referenced by TEST_CASE().

{
  infoSummary.setStream(&summary_out);
  infoLog.setStream(&app_out);
  infoError.setStream(&err_out);
  infoDebug.setStream(&debug_out);
  reset_string_output();
}

InputSection::setIfInInput< qmcplusplus::MagnetizationDensityInput::Integrator >()

template bool qmcplusplus::InputSection::setIfInInput< qmcplusplus::MagnetizationDensityInput::Integrator >	(	qmcplusplus::MagnetizationDensityInput::Integrator &	var,
		const std::string &	tag
	)

InputSection::setIfInInput< qmcplusplus::OneBodyDensityMatricesInput::Integrator >()

template bool qmcplusplus::InputSection::setIfInInput< qmcplusplus::OneBodyDensityMatricesInput::Integrator >	(	qmcplusplus::OneBodyDensityMatricesInput::Integrator &	var,
		const std::string &	tag
	)

InputSection::setIfInInput< ReferencePointsInput::Coord >()

template bool qmcplusplus::InputSection::setIfInInput< ReferencePointsInput::Coord >	(	ReferencePointsInput::Coord &	var,
		const std::string &	tag
	)

int2string()

std::string qmcplusplus::int2string ( const int &  i )

inline

Definition at line 119 of file string_utils.h.

Referenced by SpaceGrid::registerCollectables(), NESpaceGrid< REAL >::registerGrid(), SHOSetBuilder::report(), SHOSet::report(), and SHOSet::test_derivatives().

{
  std::stringstream ss;
  ss << i;
  return ss.str();
}

IntPart()

TinyVector<T, 3> qmcplusplus::IntPart ( const TinyVector< T, 3 > &  twist )

inline

Definition at line 74 of file EinsplineSetBuilderCommon.cpp.

References qmcplusplus::Units::charge::e.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), and FracPart().

{
  return TinyVector<T, 3>(round(twist[0] - 1.0e-6), round(twist[1] - 1.0e-6), round(twist[2] - 1.0e-6));
}

inverse() [1/4]

Tensor<T, D> qmcplusplus::inverse ( const Tensor< T, D > &  a )

inline

Definition at line 879 of file TensorOps.h.

Referenced by DTD_BConds< T, 3, PPPG >::DTD_BConds(), DTD_BConds< T, 3, PPPG+SOA_OFFSET >::DTD_BConds(), MultiDiracDeterminant::evaluateDetsAndGradsForPtclMove(), MultiDiracDeterminant::evaluateDetsAndGradsForPtclMoveWithSpin(), MultiDiracDeterminant::evaluateDetsForPtclMove(), qmcplusplus::ewaldref::ewaldEnergy(), qmcplusplus::ewaldref::ewaldSum(), extrap(), SpaceGrid::initialize_rectilinear(), qmcplusplus::ewaldref::madelungSum(), TinyVector< Real, OHMMS_DIM >::operator-(), NESpaceGrid< REAL >::processAxis(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), and CrystalLattice< ST, 3 >::reset().

{
  return Tensor<T, D>();
}

inverse() [2/4]

Tensor<T, 1> qmcplusplus::inverse ( const Tensor< T, 1 > &  a )

inline

Definition at line 888 of file TensorOps.h.

{
  return Tensor<T, 1>(1.0 / a(0, 0));
}

inverse() [3/4]

Tensor<T, 2> qmcplusplus::inverse ( const Tensor< T, 2 > &  a )

inline

Definition at line 897 of file TensorOps.h.

References det().

{
  T vinv = 1 / det(a);
  return Tensor<T, 2>(vinv * a(1, 1), -vinv * a(0, 1), -vinv * a(1, 0), vinv * a(0, 0));
}

inverse() [4/4]

Tensor<T, 3> qmcplusplus::inverse ( const Tensor< T, 3 > &  a )

inline

Definition at line 907 of file TensorOps.h.

References det().

{
  T vinv = 1 / det(a);
  //   return Tensor<T,3>(vinv*(a(1,1)*a(2,2)-a(1,2)*a(2,1)),
  //                      vinv*(a(1,2)*a(2,0)-a(1,0)*a(2,2)),
  //                      vinv*(a(1,0)*a(2,1)-a(1,1)*a(2,0)),
  //                      vinv*(a(2,1)*a(0,2)-a(2,2)*a(0,1)),
  //                      vinv*(a(2,2)*a(0,0)-a(2,0)*a(0,2)),
  //                      vinv*(a(2,0)*a(0,1)-a(2,1)*a(0,0)),
  //                      vinv*(a(0,1)*a(1,2)-a(0,2)*a(1,1)),
  //                      vinv*(a(0,2)*a(1,0)-a(0,0)*a(1,2)),
  //                      vinv*(a(0,0)*a(1,1)-a(0,1)*a(1,0)));
  return Tensor<T, 3>(vinv * (a(1, 1) * a(2, 2) - a(1, 2) * a(2, 1)), vinv * (a(2, 1) * a(0, 2) - a(2, 2) * a(0, 1)),
                      vinv * (a(0, 1) * a(1, 2) - a(0, 2) * a(1, 1)), vinv * (a(1, 2) * a(2, 0) - a(1, 0) * a(2, 2)),
                      vinv * (a(2, 2) * a(0, 0) - a(2, 0) * a(0, 2)), vinv * (a(0, 2) * a(1, 0) - a(0, 0) * a(1, 2)),
                      vinv * (a(1, 0) * a(2, 1) - a(1, 1) * a(2, 0)), vinv * (a(2, 0) * a(0, 1) - a(2, 1) * a(0, 0)),
                      vinv * (a(0, 0) * a(1, 1) - a(0, 1) * a(1, 0)));
  //   int i,j,i1,i2,j1,j2;
  //   int cyclic[]={1,2,0};
  //   for(i=0;i<3;i++){
  //     i1 = cyclic[i];
  //     i2 = cyclic[i1];
  //     for(j=0;j<3;j++){
  //       j1 = cyclic[j];
  //       j2 = cyclic[j1];
  //       x(i,j) = a(i1,j1)*a(i2,j2) - a(i1,j2)*a(i2,j1);
  //     }
  //  }
  //  typename T_t::Element_t
  //  detinv= 1.0e0/(a(0,0)*x(0,0)+a(1,0)*x(1,0)+a(2,0)*x(2,0));
  //  return detinv*x;
}

InverseUpdateByColumn()

void qmcplusplus::InverseUpdateByColumn ( Matrix< T, ALLOC > &  Minv, Vector< T, ALLOC > &  newcol, Vector< T, ALLOC > &  rvec, Vector< T, ALLOC > &  rvecinv, int  colchanged, T  c_ratio  )

inline

Definition at line 269 of file DeterminantOperators.h.

References Matrix< T, Alloc >::data(), Vector< T, Alloc >::data(), det_col_update(), and Matrix< T, Alloc >::rows().

Referenced by AGPDeterminant::acceptMove(), MultiDiracDeterminant::evaluateDetsAndGradsForPtclMove(), MultiDiracDeterminant::evaluateDetsAndGradsForPtclMoveWithSpin(), MultiDiracDeterminant::evaluateDetsForPtclMove(), MultiDiracDeterminant::evaluateForWalkerMove(), MultiDiracDeterminant::evaluateForWalkerMoveWithSpin(), MultiDiracDeterminant::evaluateGrads(), MultiDiracDeterminant::evaluateGradsWithSpin(), and AGPDeterminant::ratioDown().

{
  det_col_update(Minv.data(), newcol.data(), Minv.rows(), colchanged, c_ratio, rvec.data(), rvecinv.data());
  //int nrows=Minv.rows();
  //typename MatA::value_type ratio_inv=1.0/c_ratio;
  //for(int i=0; i<nrows; i++) {
  //  if(i == colchanged) continue;
  //  typename MatA::value_type temp = 0.0;
  //  for(int k=0; k<nrows; k++) temp += newcol[k]*Minv(k,i);
  //  temp *= -ratio_inv;
  //  for(int k=0; k<nrows; k++) Minv(k,i) += temp*Minv(k,colchanged);
  //}
  //for(int k=0; k<nrows; k++) Minv(k,colchanged) *= ratio_inv;
}

InverseUpdateByRow()

void qmcplusplus::InverseUpdateByRow ( Matrix< T, ALLOC > &  Minv, Vector< T, ALLOC > &  newrow, Vector< T, ALLOC > &  rvec, Vector< T, ALLOC > &  rvecinv, int  rowchanged, T  c_ratio  )

inline

update a inverse matrix by a row substitution

Parameters

Minv	in/out inverse matrix
newrow	row vector
rvec	workspace
rvecinv	workspace
rowchanged	row index to be replaced
c_ratio	determinant-ratio with the row replacement

Definition at line 247 of file DeterminantOperators.h.

References Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), Vector< T, Alloc >::data(), and det_row_update().

Referenced by AGPDeterminant::acceptMove(), and AGPDeterminant::ratioUp().

{
  //using gemv+ger
  det_row_update(Minv.data(), newrow.data(), Minv.cols(), rowchanged, c_ratio, rvec.data(), rvecinv.data());
  //int ncols=Minv.cols();
  //typename MatA::value_type ratio_inv=1.0/c_ratio;
  //for(int j=0; j<ncols; j++) {
  //  if(j == rowchanged) continue;
  //  typename MatA::value_type temp = 0.0;
  //  for(int k=0; k<ncols; k++) temp += newrow[k]*Minv(j,k);
  //  temp *= -ratio_inv;
  //  for(int k=0; k<ncols; k++) Minv(j,k) += temp*Minv(rowchanged,k);
  //}
  //for(int k=0; k<ncols; k++) Minv(rowchanged,k) *= ratio_inv;
}

Invert() [1/2]

T qmcplusplus::Invert ( T *restrict  x, int  n, int  m, T *restrict  work, int *restrict  pivot  )

inline

inverse a matrix

Parameters

x	starting address of an n-by-m matrix
n	rows
m	cols
work	workspace array
pivot	integer pivot array

Returns

determinant

Definition at line 118 of file DeterminantOperators.h.

References InvertLU(), LUFactorization(), qmcplusplus::Units::distance::m, and n.

Referenced by RotatedSPOs::evaluateDerivatives(), RotatedSPOs::evaluateDerivativesWF(), RotatedSPOs::evaluateDerivRatios(), and Invert().

{
  T detvalue(1.0);
  LUFactorization(n, m, x, n, pivot);
  for (int i = 0, ip = 1; i < m; i++, ip++)
  {
    if (pivot[i] == ip)
      detvalue *= x[i * m + i];
    else
      detvalue *= -x[i * m + i];
  }
  InvertLU(n, x, n, pivot, work, n);
  return detvalue;
}

Invert() [2/2]

T qmcplusplus::Invert ( T *restrict  x, int  n, int  m  )

inline

inverse a matrix

Parameters

x	starting address of an n-by-m matrix
n	rows
m	cols

Returns

determinant

Workspaces are handled internally.

Definition at line 164 of file DeterminantOperators.h.

References Invert(), qmcplusplus::Units::distance::m, and n.

{
  std::vector<int> pivot(n);
  std::vector<T> work(n);
  return Invert(x, n, m, work.data(), pivot.data());
}

invert_matrix()

MatrixA::value_type qmcplusplus::invert_matrix ( MatrixA &  M, bool  getdet = true  )

inline

invert a matrix

Parameters

M	a matrix to be inverted
getdet	bool, if true, calculate the determinant

Returns

the determinant

Definition at line 187 of file DeterminantOperators.h.

References InvertLU(), LUFactorization(), n, and sign().

Referenced by ExpFitClass< M >::Fit(), ExpFitClass< M >::FitCusp(), ForceCeperley::InitMatrix(), ForceChiesaPBCAA::InitMatrix(), ForceBase::initVarReduction(), TWFFastDerivWrapper::invertMatrices(), LinearFit(), QMCFixedSampleLinearOptimizeBatched::previous_linear_methods_run(), QMCFixedSampleLinearOptimize::run(), Eigensolver::solveGeneralizedEigenvalues_Inv(), and QMCFixedSampleLinearOptimizeBatched::solveShiftsWithoutLMYEngine().

{
  OMPThreadCountProtectorLA protector;
  using value_type = typename MatrixA::value_type;
  const int n      = M.rows();
  std::vector<int> pivot(n);
  std::vector<value_type> work(n);
  LUFactorization(n, n, M.data(), n, pivot.data());
  value_type det0 = 1.0;
  if (getdet)
  // calculate determinant
  {
    int sign = 1;
    for (int i = 0; i < n; ++i)
    {
      if (pivot[i] != i + 1)
        sign *= -1;
      det0 *= M(i, i);
    }
    det0 *= static_cast<value_type>(sign);
  }
  InvertLU(n, M.data(), n, pivot.data(), work.data(), n);
  return det0;
}

InvertLU() [1/4]

void qmcplusplus::InvertLU ( int  n, double *restrict  a, int  n0, int *restrict  piv, double *restrict  work, int  n1  )

inline

Inversion of a double matrix after LU factorization.

Definition at line 65 of file DeterminantOperators.h.

References dgetri(), and n.

Referenced by Invert(), invert_matrix(), and InvertWithLog().

{
  int status;
  dgetri(n, a, n0, piv, work, n1, status);
}

InvertLU() [2/4]

void qmcplusplus::InvertLU ( const int &  n, float *restrict  a, const int &  n0, int *restrict  piv, float *restrict  work, const int &  n1  )

inline

Inversion of a float matrix after LU factorization.

Definition at line 72 of file DeterminantOperators.h.

References n, and sgetri().

{
  int status;
  sgetri(n, a, n0, piv, work, n1, status);
}

InvertLU() [3/4]

void qmcplusplus::InvertLU ( int  n, std::complex< double > *restrict  a, int  n0, int *restrict  piv, std::complex< double > *restrict  work, int  n1  )

inline

Inversion of a std::complex<double> matrix after LU factorization.

Definition at line 84 of file DeterminantOperators.h.

References n, and zgetri().

{
  int status;
  zgetri(n, a, n0, piv, work, n1, status);
}

InvertLU() [4/4]

void qmcplusplus::InvertLU ( int  n, std::complex< float > *restrict  a, int  n0, int *restrict  piv, std::complex< float > *restrict  work, int  n1  )

inline

Inversion of a complex<float> matrix after LU factorization.

Definition at line 96 of file DeterminantOperators.h.

References cgetri(), and n.

{
  int status;
  cgetri(n, a, n0, piv, work, n1, status);
}

InvertWithLog()

void qmcplusplus::InvertWithLog ( T *restrict  x, int  n, int  m, T *restrict  work, int *restrict  pivot, std::complex< T1 > &  logdet  )

inline

Definition at line 172 of file DeterminantOperators.h.

References InvertLU(), log(), LUFactorization(), qmcplusplus::Units::distance::m, and n.

Referenced by DiracDeterminantWithBackflow::dummyEvalLi(), DiracDeterminantWithBackflow::evaluateDerivatives(), MultiDiracDeterminant::evaluateForWalkerMove(), MultiDiracDeterminant::evaluateForWalkerMoveWithSpin(), DiracDeterminantWithBackflow::evaluateLog(), AGPDeterminant::evaluateLogAndStore(), DiracDeterminantWithBackflow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), RotatedSPOs::table_method_eval(), RotatedSPOs::table_method_evalWF(), DiracDeterminantWithBackflow::testDerivFjj(), and DiracDeterminantWithBackflow::testL().

{
  LUFactorization(n, m, x, n, pivot);
  logdet = std::complex<T1>();
  for (int i = 0; i < n; i++)
    logdet += std::log(std::complex<T1>((pivot[i] == i + 1) ? x[i * m + i] : -x[i * m + i]));
  InvertLU(n, x, n, pivot, work, n);
}

is_same()

bool qmcplusplus::is_same ( const xmlChar *  a, const char *  b  )

inline

Definition at line 116 of file LCAOrbitalBuilder.cpp.

Referenced by RadialJastrowBuilder::buildComponent(), SpaceGridInput::SpaceGridInputSection::checkParticularValidity(), checkShapeConsistency(), LCAOrbitalBuilder::loadBasisSetFromXML(), and TEST_CASE().

{ return !strcmp((const char*)a, b); }

isfinite() [1/2]

bool isfinite

(

float

)

return true if the value is finite.

std::isfinite can be affected by compiler the -ffast-math option and return true constantly. The customized qmcplusplus::isnan should be always effective. This requires its definition compiled without -ffast-math.

Definition at line 21 of file math.cpp.

References isfinite().

Referenced by DMCBatched::advanceWalkers().

{ return std::isfinite(a); }

isfinite() [2/2]

bool isfinite

(

double

a

)

Definition at line 22 of file math.cpp.

Referenced by isfinite().

{ return std::isfinite(a); }

isinf() [1/2]

bool isinf

(

float

)

return true if the value is Inf.

std::isinf can be affected by compiler the -ffast-math option and return true constantly. The customized qmcplusplus::isnan should be always effective. This requires its definition compiled without -ffast-math.

Definition at line 24 of file math.cpp.

References isinf().

Referenced by DiracDeterminantBase::checkG().

{ return std::isinf(a); }

isinf() [2/2]

bool isinf

(

double

a

)

Definition at line 25 of file math.cpp.

Referenced by isinf().

{ return std::isinf(a); }

isnan() [1/2]

bool isnan

(

float

)

return true if the value is NaN.

std::isnan can be affected by compiler the -ffast-math option and return true constantly. The customized qmcplusplus::isnan should be always effective. This requires its definition compiled without -ffast-math.

Definition at line 18 of file math.cpp.

Referenced by DiracDeterminantBase::checkG(), NaNguard::checkOneParticleGradients(), NaNguard::checkOneParticleRatio(), HamiltonianRef::evaluate(), syclSolverInverter< T_FP >::invert_transpose(), cuSolverInverter< T_FP >::invert_transpose(), rocSolverInverter< T_FP >::invert_transpose(), QMCFixedSampleLinearOptimizeBatched::one_shift_run(), test_isnan(), QMCHamiltonian::updateComponent(), and DescentEngine::updateParameters().

{ return a != a; }

isnan() [2/2]

bool isnan

(

double

a

)

Definition at line 19 of file math.cpp.

{ return a != a; }

iszero()

bool qmcplusplus::iszero ( T  a )

inline

Definition at line 77 of file math.hpp.

Referenced by accumulator_set< FullPrecReal >::bad(), and accumulator_set< FullPrecReal >::variance().

{
  return std::fpclassify(a) == FP_ZERO;
}

laplacian() [1/2]

T qmcplusplus::laplacian ( const TinyVector< T, D > &  g, T  l  )

inline

compute real(laplacian)

Definition at line 27 of file BareKineticHelper.h.

References dot().

Referenced by SpeciesKineticEnergy::evaluate(), BareKineticEnergy::evaluate(), BareKineticEnergy::evaluate_orig(), and BareKineticEnergy::evaluateWithIonDerivs().

{
  return dot(g, g) + l;
}

laplacian() [2/2]

T qmcplusplus::laplacian ( const TinyVector< std::complex< T >, D > &  g, const std::complex< T > &  l  )

inline

specialization of laplacian with complex g & l

Definition at line 35 of file BareKineticHelper.h.

References OTCDot< T1, T2, D >::apply().

{
  return l.real() + OTCDot<T, T, D>::apply(g, g);
}

ldexp() [1/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::ldexp ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 305 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by GKIntegration< F, GKRule >::Integrate(), and FnLdexp::operator()().

{
  typedef BinaryNode<FnLdexp, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

ldexp() [2/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::ldexp ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 555 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnLdexp, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

ldexp() [3/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::ldexp ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 805 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnLdexp, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

ldexp() [4/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::ldexp ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1035 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnLdexp, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

ldexp() [5/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::ldexp ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1236 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnLdexp, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

ldexp() [6/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::ldexp ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1652 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnLdexp, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

ldexp() [7/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::ldexp ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1882 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnLdexp, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

ldexp() [8/8]

MakeReturn< BinaryNode<FnLdexp, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::ldexp ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2083 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnLdexp, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

LegendrePll()

T qmcplusplus::LegendrePll ( int  l, T  x  )

inline

Definition at line 25 of file Ylm.h.

References sqrt().

Referenced by LegendrePlm(), and TEST_CASE().

{
  if (l == 0)
    return 1.0;
  else
  {
    T sqt     = std::sqrt(1.0 - x) * std::sqrt(1.0 + x);
    T val     = 1.0;
    T dblfact = 1.0;
    for (int i = 1; i <= l; i++)
    {
      val *= -sqt;
      val *= dblfact;
      dblfact += 2.0;
    }
    return val;
  }
}

LegendrePlm()

T qmcplusplus::LegendrePlm ( int  l, int  m, T  x  )

inline

Definition at line 45 of file Ylm.h.

References abs(), LegendrePll(), qmcplusplus::Units::distance::m, and sign().

Referenced by Ylm().

{
  if (m < 0)
  {
    m        = std::abs(m);
    T posval = LegendrePlm(l, m, x);
    T sign   = (m % 2 == 0) ? 1.0 : -1.0;
    T mfact  = 1.0;
    for (int i = 2; i <= (l - m); i++)
      mfact *= static_cast<T>(i);
    T pfact = 1.0;
    for (int i = 2; i <= (l + m); i++)
      pfact *= static_cast<T>(i);
    return posval * sign * mfact / pfact;
  }
  // Now we can assume that m is not negative
  T pmm   = LegendrePll(m, x);
  T pmp1m = x * (2 * m + 1) * pmm;
  if (m == l)
    return pmm;
  else if (l == (m + 1))
    return pmp1m;
  else
  // Use recursive formula
  {
    T Plm2m = pmm;
    T Plm1m = pmp1m;
    T Pl    = 0;
    for (int i = m + 2; i <= l; i++)
    {
      Pl    = (1.0 / static_cast<T>(i - m)) * (x * (2 * i - 1) * Plm1m - (i + m - 1) * Plm2m);
      Plm2m = Plm1m;
      Plm1m = Pl;
    }
    return Pl;
  }
}

LinearFit()

void qmcplusplus::LinearFit ( std::vector< T > &  y, Matrix< T > &  A, std::vector< T > &  coefs  )

inline

Definition at line 28 of file LinearFit.h.

References qmcplusplus::Units::distance::A, invert_matrix(), and qmcplusplus::Units::force::N.

Referenced by BsplineFunctor< REAL >::initialize(), BackflowBuilder::makeShortRange_twoBody(), and BsplineFunctor< REAL >::put().

{
  int N = A.size(0);
  int M = A.size(1);
  if (y.size() != N)
    throw std::runtime_error("Differernt number of rows in basis functions that in data points in LinearFit.");
  // Construct alpha matrix
  Matrix<T> alpha(M, M);
  alpha = 0.0;
  for (int j = 0; j < M; j++)
    for (int k = 0; k < M; k++)
      for (int i = 0; i < N; i++)
        alpha(k, j) += A(i, j) * A(i, k);
  // Next, construct beta vector
  std::vector<T> beta(M, 0.0);
  for (int k = 0; k < M; k++)
    for (int i = 0; i < N; i++)
      beta[k] += y[i] * A(i, k);
  invert_matrix(alpha, false);
  coefs.resize(M, 0.0);
  for (int i = 0; i < M; i++)
    for (int j = 0; j < M; j++)
      coefs[i] += alpha(i, j) * beta[j];
}

log() [1/2]

MakeReturn<UnaryNode<FnLog, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::log ( const Vector< T1, C1 > &  l )

inline

Definition at line 104 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by assignGaussRand(), AtomicOrbitals< ST >::AtomicOrbitals(), SimpleFixedNodeBranch::branch(), WaveFunctionTester::checkGradients(), computeLogDet(), computeLogDet_sycl(), convertValueToLog(), RPABFeeBreakup< T >::Dlindhard(), RPABFeeBreakup< T >::Dlindhardp(), ExampleHeComponent::evaluateLog(), evalX(), ExpFitClass< M >::Fit(), ExpFitClass< M >::FitCusp(), RunTimeControl< CLOCK >::generateProgressMessage(), RunTimeControl< CLOCK >::generateStopMessage(), LogGridLight< T >::getCL(), OptimalGrid::Init(), OptimalGrid2::Init(), CenterGrid::Init(), OptimalGrid::InitRatio(), InvertWithLog(), LogGridLight< T >::locate(), LogGrid< T, CT >::locate(), LogGridZero< T, CT >::locate(), RotatedSPOs::log_antisym_matrix(), OneBodyDensityMatrices::OneBodyDensityMatrices(), FnLog::operator()(), print_mem(), SimpleFixedNodeBranch::reset(), OptimalGrid::ReverseMap(), LogGrid::ReverseMap(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runZeroVarianceTest(), LogGridLight< T >::set(), LogGrid< T, CT >::set(), DensityMatrices1B::set_state(), EwaldHandlerQuasi2D::slabLogf(), TEST_CASE(), SHOSetBuilder::update_basis_states(), CSUpdateBase::updateNorms(), and SFNBranch::updateParamAfterPopControl().

{
  using Tree_t = UnaryNode<FnLog, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

log() [2/2]

MakeReturn<UnaryNode<FnLog, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::log ( const Expression< T1 > &  l )

inline

Definition at line 1451 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnLog, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

log10() [1/2]

MakeReturn<UnaryNode<FnLog10, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::log10 ( const Vector< T1, C1 > &  l )

inline

Definition at line 112 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by FnLog10::operator()().

{
  using Tree_t = UnaryNode<FnLog10, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

log10() [2/2]

MakeReturn<UnaryNode<FnLog10, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::log10 ( const Expression< T1 > &  l )

inline

Definition at line 1459 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnLog10, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

log_values()

std::vector<StdComp, CUDAHostAllocator<StdComp> > qmcplusplus::log_values

(

batch_size

)

Referenced by QMCDriverNew::checkLogAndGL(), DiracMatrixComputeOMPTarget< VALUE_FP >::computeInvertAndLog(), DiracMatrixComputeCUDA< VALUE_FP >::invert_transpose(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog_stride(), DiracMatrixComputeOMPTarget< VALUE_FP >::mw_invertTranspose(), DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), TEST_CASE(), and testTrialWaveFunction_diamondC_2x1x1().

lower_bound()

TinyVector<T, 3> qmcplusplus::lower_bound ( const TinyVector< T, 3 > &  a, const TinyVector< T, 3 > &  b  )

inline

helper function to determine the lower bound of a domain (need to move up)

Definition at line 201 of file InitMolecularSystem.cpp.

References omptarget::min().

Referenced by MultiQuinticSpline1D< T >::batched_evaluate(), MultiQuinticSpline1D< T >::batched_evaluateVGL(), InitMolecularSystem::initWithVolume(), EinsplineSetBuilder::ReadGvectors_ESHDF(), CollectablesEstimator::registerObservables(), LocalEnergyEstimator::registerObservables(), and unpack4fftw().

{
  return TinyVector<T, 3>(std::min(a[0], b[0]), std::min(a[1], b[1]), std::min(a[2], b[2]));
}

lowerCase()

std::string lowerCase

(

const std::string_view

s

)

++17

take string_view (or something that can be implicitly converted to one) and return lcase string. Don't call on anything but ASCII strings.

According to en.cppreference.com std::tolower is only defined for usigned char and EOF. the std::tolower conversion is based on the c locale which to makes it unclear on what might happen to char > 127.

• For tags, and keywords where we define explicitly define they are ASCII encoded and this is fine.
• For other XML derived text this should never be used since we should assume that to be UTF-8 encoded.

Definition at line 22 of file ModernStringUtils.cpp.

References qmcplusplus::Units::time::s.

Referenced by ParameterSet::add(), RadialJastrowBuilder::buildComponent(), createDriftModifier(), QMCGaussianParserBase::createHamiltonian(), RadialJastrowBuilder::createJ1(), SPOSetBuilderFactory::createSPOSetBuilder(), getNodeName(), LocalEnergyInput::LocalEnergyInput(), InputSection::lookupAnyEnum(), ProjectData::lookupDriverVersion(), QMCFixedSampleLinearOptimize::processOptXML(), LatticeParser::put(), ParameterSet::put(), QMCCostFunctionBase::put(), RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::put(), OhmmsParameter< bool >::put(), ShortRangeCuspFunctor< T >::put(), TraceManager::put(), InputSection::readAttributes(), QMCDriverInput::readXML(), EstimatorManagerInput::readXML(), InputSection::readXML(), ShortRangeCuspFunctor< T >::set_variable_from_xml(), ParameterSet::setValue(), and TEST_CASE().

{
  std::string lower_str{s};
  std::transform(lower_str.begin(), lower_str.end(), lower_str.begin(),
                 [](unsigned char c) { return std::tolower(c); });
  return lower_str;
}

lu2_mat()

testing::MatrixAccessor<double> qmcplusplus::lu2_mat	(	lu2.	data(),
		4	,
		4
	)

lu_mat()

testing::MatrixAccessor<double> qmcplusplus::lu_mat	(	lu.	data(),
		4	,
		4
	)

Referenced by TEST_CASE().

LUFactorization() [1/4]

void qmcplusplus::LUFactorization ( int  n, int  m, double *restrict  a, int  n0, int *restrict  piv  )

inline

LU factorization of double.

Definition at line 37 of file DeterminantOperators.h.

References dgetrf(), qmcplusplus::Units::distance::m, and n.

Referenced by Determinant(), Invert(), invert_matrix(), and InvertWithLog().

{
  int status;
  dgetrf(n, m, a, n0, piv, status);
}

LUFactorization() [2/4]

void qmcplusplus::LUFactorization ( int  n, int  m, float *restrict  a, const int &  n0, int *restrict  piv  )

inline

LU factorization of float.

Definition at line 44 of file DeterminantOperators.h.

References qmcplusplus::Units::distance::m, n, and sgetrf().

{
  int status;
  sgetrf(n, m, a, n0, piv, status);
}

LUFactorization() [3/4]

void qmcplusplus::LUFactorization ( int  n, int  m, std::complex< double > *restrict  a, int  n0, int *restrict  piv  )

inline

LU factorization of std::complex<double>

Definition at line 51 of file DeterminantOperators.h.

References qmcplusplus::Units::distance::m, n, and zgetrf().

{
  int status;
  zgetrf(n, m, a, n0, piv, status);
}

LUFactorization() [4/4]

void qmcplusplus::LUFactorization ( int  n, int  m, std::complex< float > *restrict  a, int  n0, int *restrict  piv  )

inline

LU factorization of complex<float>

Definition at line 58 of file DeterminantOperators.h.

References cgetrf(), qmcplusplus::Units::distance::m, and n.

{
  int status;
  cgetrf(n, m, a, n0, piv, status);
}

lus()

std::vector<StdComp*, CUDAHostAllocator<StdComp*> > qmcplusplus::lus

(

batch_size

)

M2_mat()

testing::MatrixAccessor<double> qmcplusplus::M2_mat	(	M2_vec.	data(),
		4	,
		4
	)

M_mat()

testing::MatrixAccessor<double> qmcplusplus::M_mat	(	M_vec.	data(),
		4	,
		4
	)

Referenced by TEST_CASE().

make_bandgroup_name()

std::string qmcplusplus::make_bandgroup_name ( const std::string &  root, int  spin, int  twist, const Tensor< int, 3 > &  tilematrix, int  first, int  last  )

inline

Definition at line 54 of file BsplineReader.cpp.

Referenced by BsplineReader::create_spline_set().

{
  std::ostringstream oo;
  oo << root << ".tile_" << tilematrix(0, 0) << tilematrix(0, 1) << tilematrix(0, 2) << tilematrix(1, 0)
     << tilematrix(1, 1) << tilematrix(1, 2) << tilematrix(2, 0) << tilematrix(2, 1) << tilematrix(2, 2) << ".spin_"
     << spin << ".tw_" << twist << ".l" << first << "u" << last;
  return oo.str();
}

make_bandinfo_filename()

std::string qmcplusplus::make_bandinfo_filename ( const std::string &  root, int  spin, int  twist, const Tensor< int, 3 > &  tilematrix, int  gid  )

inline

Definition at line 38 of file BsplineReader.cpp.

Referenced by BsplineReader::initialize_spo2band().

{
  std::ostringstream oo;
  oo << root << ".tile_" << tilematrix(0, 0) << tilematrix(0, 1) << tilematrix(0, 2) << tilematrix(1, 0)
     << tilematrix(1, 1) << tilematrix(1, 2) << tilematrix(2, 0) << tilematrix(2, 1) << tilematrix(2, 2) << ".spin_"
     << spin << ".tw_" << twist;
  if (gid >= 0)
    oo << ".g" << gid;
  return oo.str();
}

makeAnotherInput()

std::any qmcplusplus::makeAnotherInput	(	xmlNodePtr	cur,
		std::string &	value_label
	)

Definition at line 551 of file test_InputSection.cpp.

References AnotherInput::get_name().

Referenced by DelegatingInput::DelegatingInputSection::DelegatingInputSection().

{
  AnotherInput another_input{cur};
  value_label = another_input.get_name();
  return another_input;
}

makeGaussRandom() [1/4]

void qmcplusplus::makeGaussRandom ( std::vector< TinyVector< T, D >> &  a )

inline

Definition at line 25 of file RandomSeqGeneratorGlobal.h.

References assignGaussRand(), and Random.

Referenced by InitMolecularSystem::initAtom(), ParticleSet::randomizeFromSource(), WaveFunctionTester::run(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runRatioV(), and WaveFunctionTester::WaveFunctionTester().

{
  assignGaussRand(&(a[0][0]), a.size() * D, Random);
}

makeGaussRandom() [2/4]

void qmcplusplus::makeGaussRandom ( Matrix< TinyVector< T, D >> &  a )

inline

specialized functions: stick to overloading

Definition at line 32 of file RandomSeqGeneratorGlobal.h.

References assignGaussRand(), and Random.

{
  assignGaussRand(&(a(0, 0)[0]), a.size() * D, Random);
}

makeGaussRandom() [3/4]

void qmcplusplus::makeGaussRandom ( ParticleAttrib< TinyVector< T, D >> &  a )

inline

Definition at line 38 of file RandomSeqGeneratorGlobal.h.

References assignGaussRand(), and Random.

{
  assignGaussRand(&(a[0][0]), a.size() * D, Random);
}

makeGaussRandom() [4/4]

void qmcplusplus::makeGaussRandom ( ParticleAttrib< T > &  a )

inline

Definition at line 44 of file RandomSeqGeneratorGlobal.h.

References assignGaussRand(), Random, and Vector< T, Alloc >::size().

{
  assignGaussRand(&(a[0]), a.size(), Random);
}

makeGaussRandomWithEngine() [1/8]

void qmcplusplus::makeGaussRandomWithEngine ( ParticleAttrib< TinyVector< T, D >> &  a, RG &  rng  )

inline

Definition at line 71 of file RandomSeqGenerator.h.

References assignGaussRand().

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), VMCBatched::advanceWalkers(), DMCBatched::advanceWalkers(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), QMCMain::executeCMCSection(), makeGaussRandomWithEngine(), and TEST_CASE().

{
  assignGaussRand(&(a[0][0]), a.size() * D, rng);
}

makeGaussRandomWithEngine() [2/8]

void qmcplusplus::makeGaussRandomWithEngine ( std::vector< TinyVector< T, D >> &  a, RG &  rng  )

inline

Definition at line 77 of file RandomSeqGenerator.h.

References assignGaussRand().

{
  assignGaussRand(&(a[0][0]), a.size() * D, rng);
}

makeGaussRandomWithEngine() [3/8]

void qmcplusplus::makeGaussRandomWithEngine ( std::vector< T > &  a, RG &  rng  )

inline

Definition at line 83 of file RandomSeqGenerator.h.

References assignGaussRand().

{
  static_assert(std::is_floating_point<T>::value,
                "makeGaussRandomWithEngine(std::vector<T>...) only implemented for floating point T");
  assignGaussRand(&(a[0]), a.size(), rng);
}

makeGaussRandomWithEngine() [4/8]

void qmcplusplus::makeGaussRandomWithEngine ( ParticleAttrib< T > &  a, RG &  rng  )

inline

Definition at line 91 of file RandomSeqGenerator.h.

References assignGaussRand(), and Vector< T, Alloc >::size().

{
  assignGaussRand(&(a[0]), a.size(), rng);
}

makeGaussRandomWithEngine() [5/8]

void qmcplusplus::makeGaussRandomWithEngine ( MCCoords< CT > &  a, RG &  rng  )

inline

Definition at line 97 of file RandomSeqGenerator.h.

References makeGaussRandomWithEngine(), and POS_SPIN.

{
  makeGaussRandomWithEngine(a.positions, rng);
  if constexpr (CT == CoordsType::POS_SPIN)
    makeGaussRandomWithEngine(a.spins, rng);
}

makeGaussRandomWithEngine() [6/8]

qmcplusplus::makeGaussRandomWithEngine	(	gauss_random_vals	,
		rng
	)

makeGaussRandomWithEngine() [7/8]

qmcplusplus::makeGaussRandomWithEngine	(	mc_coords_rs	,
		rng
	)

makeGaussRandomWithEngine() [8/8]

qmcplusplus::makeGaussRandomWithEngine	(	mc_coords_rsspins	,
		rng
	)

makePsets()

PSetsAndRefList qmcplusplus::makePsets

(

)

Definition at line 87 of file test_ReferencePoints.cpp.

References comm, OHMMS::Controller, lattice, MinimalParticlePool::make_diamondC_1x1x1(), qmcplusplus::testing::makeTestLattice(), particle_pool, and pset.

Referenced by TEST_CASE().

{
  auto lattice = testing::makeTestLattice();
  Communicate* comm;
  comm               = OHMMS::Controller;
  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto& pset         = *(particle_pool.getParticleSet("e"));
  auto& pset_ions    = *(particle_pool.getParticleSet("ion"));

  // Setup particleset
  pset.R = ParticleSet::ParticlePos{{1.751870349, 4.381521229, 2.865202269}, {3.244515371, 4.382273176, 4.21105285},
                                    {3.000459944, 3.329603408, 4.265030556}, {3.748660329, 3.63420622, 5.393637791},
                                    {3.033228526, 3.391869137, 4.654413566}, {3.114198787, 2.654334594, 5.231075822},
                                    {3.657151589, 4.883870516, 4.201243939}, {2.97317591, 4.245644974, 4.284564732}};

  RefVector<ParticleSet> ref_psets;
  ref_psets.push_back(pset_ions);
  return {std::move(particle_pool), pset, pset_ions, ref_psets};
}

makeReferencePointsInput()

std::any makeReferencePointsInput	(	xmlNodePtr	,
		std::string &	value_label
	)

factory function used by InputSection to make reference points Input

Parameters

[out]

value_label

key value in delegating InputSection for storing the constructed Input from processed node.

Definition at line 83 of file ReferencePointsInput.cpp.

Referenced by TEST_CASE().

{
  ReferencePointsInput rpi{cur};
  value_label = "referencepoints";
  return rpi;
}

makeRefVector()

static RefVector<TR> qmcplusplus::makeRefVector ( std::vector< T > &  vec_list )

static

}@

helper function to take vector of class A to refvector of any valid reference type for A

intended usage looks like this std::vector<DerivedType> vdt auto refvecbase = makeRefVector<BaseType>(vdt) or if you just want a refvector of type vdt auto refvec = makeRefVector<decltype(vdt)::value_type>(vdt)

godbolt.org indicates at least with clang 11&12 we get RVO here. auto ref_whatevers = makeRefVector<ValidTypeForReference>(whatevers); makes no extra copy.

Definition at line 54 of file template_types.hpp.

{
  RefVector<TR> ref_list;
  ref_list.reserve(vec_list.size());
  for (int i = 0; i < vec_list.size(); ++i)
    ref_list.push_back(vec_list[i]);
  return ref_list;
}

makeSpaceGridInput()

std::any makeSpaceGridInput	(	xmlNodePtr	,
		std::string &	value_label
	)

factory function for a SpaceGridInput

Parameters

[in]	input	node for SpaceGridInput
[out]	value	label returned to caller

Definition at line 143 of file SpaceGridInput.cpp.

Referenced by TEST_CASE().

{
  SpaceGridInput sgi{cur};
  value_label = "spacegrid";
  return sgi;
}

makeSphereRandom() [1/2]

void qmcplusplus::makeSphereRandom ( ParticleAttrib< TinyVector< T, 3 >> &  a )

inline

Definition at line 62 of file RandomSeqGeneratorGlobal.h.

References Random, and sqrt().

Referenced by InitMolecularSystem::initMolecule().

{
  for (int i = 0; i < a.size(); i++)
  {
    bool failed = true;
    while (failed)
    {
      T x   = 1.0 - 2.0 * Random();
      T y   = 1.0 - 2.0 * Random();
      T z   = 1.0 - 2.0 * Random();
      T sep = std::sqrt(x * x + y * y + z * z);
      if (sep < 1)
      {
        T rinv  = 1.0 / sep;
        a[i][0] = x * rinv;
        a[i][1] = y * rinv;
        a[i][2] = z * rinv;
        failed  = false;
      }
    }
  }
}

makeSphereRandom() [2/2]

void qmcplusplus::makeSphereRandom ( ParticleAttrib< TinyVector< T, 2 >> &  a )

inline

Definition at line 86 of file RandomSeqGeneratorGlobal.h.

References Random, and sqrt().

{
  for (int i = 0; i < a.size(); i++)
  {
    bool failed = true;
    while (failed)
    {
      T x   = 1.0 - 2.0 * Random();
      T y   = 1.0 - 2.0 * Random();
      T sep = std::sqrt(x * x + y * y);
      if (sep < 1)
      {
        T rinv  = 1.0 / sep;
        a[i][0] = x * rinv;
        a[i][1] = y * rinv;
        failed  = false;
      }
    }
  }
}

makeTestRPI()

ReferencePointsInput qmcplusplus::makeTestRPI

(

)

Definition at line 70 of file test_ReferencePoints.cpp.

References doc, Libxml2Document::getRoot(), node, okay, and Libxml2Document::parseFromString().

Referenced by TEST_CASE().

{
  using Input = testing::ValidReferencePointsInputs;
  Libxml2Document doc;
  bool okay       = doc.parseFromString(Input::xml[Input::valid::CELL]);
  xmlNodePtr node = doc.getRoot();
  return {node};
}

makeUniformRandom() [1/2]

void qmcplusplus::makeUniformRandom ( ParticleAttrib< TinyVector< T, D >> &  a )

inline

Definition at line 50 of file RandomSeqGeneratorGlobal.h.

References assignUniformRand(), and Random.

Referenced by InitMolecularSystem::initWithVolume(), InitMolecularSystem::put(), and XMLParticleParser::readXML().

{
  assignUniformRand(&(a[0][0]), a.size() * D, Random);
}

makeUniformRandom() [2/2]

void qmcplusplus::makeUniformRandom ( ParticleAttrib< T > &  a )

inline

Definition at line 56 of file RandomSeqGeneratorGlobal.h.

References assignUniformRand(), Random, and Vector< T, Alloc >::size().

{
  assignUniformRand(&(a[0]), a.size(), Random);
}

minimizeForPhiAtZero()

RealType minimizeForPhiAtZero	(	CuspCorrection &	cusp,
		OneMolecularOrbital &	phiMO,
		RealType	Z,
		RealType	eta0,
		ValueVector &	pos,
		ValueVector &	ELcurr,
		ValueVector &	ELideal,
		RealType	start_phi0
	)

Minimize chi2 with respect to phi at zero for a fixed Rc.

Parameters

cusp	correction parameters
phiMO	uncorrected orbital (S-orbitals on this center only)
Z	nuclear charge
eta0	value at zero for parts of the orbital that don't require correction - the non-S-orbitals on this center and all orbitals on other centers
pos	vector of radial positions
Elcurr	storage for current local energy
Elideal	storage for ideal local energy

Definition at line 477 of file CuspCorrectionConstruction.cpp.

References APP_ABORT, bracket_minimum(), CuspCorrection::cparam, qmcplusplus::Units::charge::e, evaluateForPhi0Body(), find_minimum(), getIdealLocalEnergy(), getOriginalLocalEnergy(), getZeff(), ValGradLap::grad, ValGradLap::lap, OneMolecularOrbital::phi_vgl(), phiBar(), CuspCorrectionParameters::Rc, and ValGradLap::val.

Referenced by minimizeForRc().

{
  ValGradLap vglAtRc;
  ValueVector tmp_pos(0);
  ValueVector ELorig(0);
  RealType Zeff = getZeff(Z, eta0, phiBar(cusp, 0.0, phiMO));

  RealType ELorigAtRc = getOriginalLocalEnergy(tmp_pos, Zeff, cusp.cparam.Rc, phiMO, ELorig);
  getIdealLocalEnergy(pos, Z, cusp.cparam.Rc, ELorigAtRc, ELideal);
  phiMO.phi_vgl(cusp.cparam.Rc, vglAtRc.val, vglAtRc.grad, vglAtRc.lap);

  Bracket_min_t<RealType> bracket(start_phi0, 0.0, 0.0, false);
  try
  {
    bracket = bracket_minimum(
        [&](RealType x) -> RealType {
          return evaluateForPhi0Body(x, pos, ELcurr, ELideal, cusp, phiMO, vglAtRc, eta0, ELorigAtRc, Z);
        },
        start_phi0);
  }
  catch (const std::runtime_error& e)
  {
    APP_ABORT("Bracketing minimum failed for finding phi0. \n");
  }

  auto min_res = find_minimum(
      [&](RealType x) -> RealType {
        return evaluateForPhi0Body(x, pos, ELcurr, ELideal, cusp, phiMO, vglAtRc, eta0, ELorigAtRc, Z);
      },
      bracket);

  start_phi0 = min_res.first;

  return min_res.second;
}

minimizeForRc()

void minimizeForRc	(	CuspCorrection &	cusp,
		OneMolecularOrbital &	phiMO,
		RealType	Z,
		RealType	Rc_init,
		RealType	Rc_max,
		RealType	eta0,
		ValueVector &	pos,
		ValueVector &	ELcurr,
		ValueVector &	ELideal
	)

Minimize chi2 with respect to Rc and phi at zero.

Parameters

cusp	correction parameters
phiMO	uncorrected orbital (S-orbitals on this center only)
Z	nuclear charge
Rc_init	initial value for Rc
Rc_max	maximum value for Rc
eta0	value at zero for parts of the orbital that don't require correction - the non-S-orbitals on this center and all orbitals on other centers
pos	vector of radial positions
Elcurr	storage for current local energy
Elideal	storage for ideal local energy

Output is parameter values in cusp.cparam

Definition at line 524 of file CuspCorrectionConstruction.cpp.

References Bracket_min_t< T >::a, APP_ABORT, bracket_minimum(), CuspCorrection::cparam, qmcplusplus::Units::charge::e, find_minimum(), minimizeForPhiAtZero(), OneMolecularOrbital::phi(), CuspCorrectionParameters::Rc, and Bracket_min_t< T >::success.

Referenced by generateCuspInfo().

{
  Bracket_min_t<RealType> bracket(Rc_init, 0.0, 0.0, false);
  RealType start_phi0 = phiMO.phi(0.0);
  try
  {
    bracket = bracket_minimum(
        [&](RealType x) -> RealType {
          cusp.cparam.Rc = x;
          return minimizeForPhiAtZero(cusp, phiMO, Z, eta0, pos, ELcurr, ELideal, start_phi0);
        },
        Rc_init, Rc_max);
  }
  catch (const std::runtime_error& e)
  {
    APP_ABORT("Bracketing minimum failed for finding rc. \n");
  }


  if (bracket.success)
  {
    auto min_res = find_minimum(
        [&](RealType x) -> RealType {
          cusp.cparam.Rc = x;
          return minimizeForPhiAtZero(cusp, phiMO, Z, eta0, pos, ELcurr, ELideal, start_phi0);
        },
        bracket);
  }
  else
  {
    cusp.cparam.Rc = bracket.a;
    minimizeForPhiAtZero(cusp, phiMO, Z, eta0, pos, ELcurr, ELideal, start_phi0);
  }
}

mpiTestFunctionWrapped()

void qmcplusplus::mpiTestFunctionWrapped	(	Communicate *	comm,
		std::vector< double > &	fake_args
	)

Openmp generally works but is not guaranteed with std::atomic.

Definition at line 21 of file test_mpi_exception_wrapper.cpp.

References CHECK(), comm, and Communicate::size().

Referenced by TEST_CASE().

{
  CHECK(fake_args.size() == 4);
  
  if (comm->size() != 3)
    throw std::runtime_error("Bad Rank Count, test_mpi_exception_wrapper can only be run with 3 MPI ranks.");
}

normalize()

void qmcplusplus::normalize

(

ParticleAttrib< TinyVector< T, D >> &

pa

)

Definition at line 107 of file ParticleAttribOps.h.

References Dot(), and sqrt().

{
  T factor = Dot(pa, pa);
  factor   = 1.0 / sqrt(factor);
  pa *= factor;
}

OMPallocator_device_mem_allocated()

std::atomic<size_t> qmcplusplus::OMPallocator_device_mem_allocated

(

0

)

operator &() [1/26]

constexpr bool qmcplusplus::operator&	(	DriverDebugChecks	x,
		DriverDebugChecks	y
	)

Definition at line 28 of file DriverDebugChecks.h.

{
  return (static_cast<uint_fast8_t>(x) & static_cast<uint_fast8_t>(y)) != 0x0;
}

operator &() [2/26]

constexpr bool qmcplusplus::operator&	(	DTModes	x,
		DTModes	y
	)

Definition at line 49 of file DTModes.h.

{
  return (static_cast<uint_fast8_t>(x) & static_cast<uint_fast8_t>(y)) != 0x0;
}

operator &() [3/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Matrix< T1, C1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 121 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator &() [4/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const ParticleAttrib< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 131 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator &() [5/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Matrix< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 203 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [6/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const ParticleAttrib< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 218 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [7/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 269 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator &() [8/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 285 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator &() [9/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 302 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator &() [10/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const Matrix< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 357 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &() [11/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const ParticleAttrib< T1 > &  l, const T2 &  r  )

inline

Definition at line 378 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &() [12/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const T1 &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 422 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator &() [13/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const T1 &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 451 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator &() [14/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 519 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [15/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 556 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [16/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 589 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [17/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 628 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &() [18/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 661 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &() [19/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 693 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [20/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 726 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [21/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 769 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator &() [22/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1007 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &() [23/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1208 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator &() [24/26]

MakeReturn<BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1616 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &() [25/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1854 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &() [26/26]

MakeReturn< BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator& ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2055 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &&() [1/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator&& ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 416 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAnd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator &&() [2/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator&& ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 666 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAnd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &&() [3/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator&& ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 916 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAnd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator &&() [4/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator&& ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1125 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAnd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &&() [5/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator&& ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1326 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator &&() [6/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator&& ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1763 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAnd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &&() [7/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator&& ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1972 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAnd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator &&() [8/8]

MakeReturn< BinaryNode<OpAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator&& ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2173 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAnd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator &=() [1/3]

Matrix<T1, C1>& qmcplusplus::operator&= ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 784 of file OhmmsMatrixOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseAndAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator &=() [2/3]

ParticleAttrib<T1>& qmcplusplus::operator&= ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 817 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseAndAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator &=() [3/3]

Vector<T1, C1>& qmcplusplus::operator&= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2281 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseAndAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator!() [1/5]

MakeReturn<UnaryNode<OpNot, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::operator! ( const Vector< T1, C1 > &  l )

inline

Definition at line 192 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpNot, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

operator!() [2/5]

TinyMatrix<T1, D2, D1> qmcplusplus::operator! ( const TinyMatrix< T1, D1, D2 > &  a )

inline

Definition at line 554 of file TinyMatrixOps.h.

{
  TinyMatrix<T1, D1, D2> res;
  for (int i = 0; i < D1; i++)
    for (int j = 0; j < D2; j++)
      res(i, j) = a(j, i);
  return res;
}

operator!() [3/5]

TinyMatrix<T1, 3, 3> qmcplusplus::operator! ( const TinyMatrix< T1, 3, 3 > &  a )

inline

Definition at line 567 of file TinyMatrixOps.h.

{
  return TinyMatrix<T1, 3, 3>(a(0, 0), a(1, 0), a(2, 0), a(0, 1), a(1, 1), a(2, 1), a(0, 2), a(1, 2), a(2, 2));
}

operator!() [4/5]

TinyMatrix<T1, 4, 4> qmcplusplus::operator! ( const TinyMatrix< T1, 4, 4 > &  a )

inline

Definition at line 576 of file TinyMatrixOps.h.

{
  return TinyMatrix<T1, 4, 4>(a(0, 0), a(1, 0), a(2, 0), a(3, 0), a(0, 1), a(1, 1), a(2, 1), a(3, 1), a(0, 2), a(1, 2),
                              a(2, 2), a(3, 2), a(0, 3), a(1, 3), a(2, 3), a(3, 3));
}

operator!() [5/5]

MakeReturn<UnaryNode<OpNot, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::operator! ( const Expression< T1 > &  l )

inline

Definition at line 1539 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpNot, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

operator!=() [1/19]

bool qmcplusplus::operator!=	(	const CUDAManagedAllocator< T1 > &	,
		const CUDAManagedAllocator< T2 > &
	)

Definition at line 76 of file CUDAallocator.hpp.

{
  return false;
}

operator!=() [2/19]

bool qmcplusplus::operator!=	(	const SYCLSharedAllocator< T1 > &	,
		const SYCLSharedAllocator< T2 > &
	)

Definition at line 78 of file SYCLallocator.hpp.

{
  return false;
}

operator!=() [3/19]

bool qmcplusplus::operator!=	(	const Mallocator< T1, ALIGN1 > &	,
		const Mallocator< T2, ALIGN2 > &
	)

Definition at line 88 of file Mallocator.hpp.

{
  return ALIGN1 != ALIGN2;
}

operator!=() [4/19]

bool qmcplusplus::operator!=	(	const CUDAAllocator< T1 > &	,
		const CUDAAllocator< T2 > &
	)

Definition at line 180 of file CUDAallocator.hpp.

{
  return false;
}

operator!=() [5/19]

bool qmcplusplus::operator!= ( const CrystalLattice< T, D > &  lhs, const CrystalLattice< T, D > &  rhs  )

inline

Definition at line 180 of file CrystalLattice.cpp.

{
  return !(lhs == rhs);
}

operator!=() [6/19]

bool qmcplusplus::operator!=	(	const SYCLAllocator< T1 > &	,
		const SYCLAllocator< T2 > &
	)

Definition at line 181 of file SYCLallocator.hpp.

{
  return false;
}

operator!=() [7/19]

bool qmcplusplus::operator!=	(	const CUDAHostAllocator< T1 > &	,
		const CUDAHostAllocator< T2 > &
	)

Definition at line 230 of file CUDAallocator.hpp.

{
  return false;
}

operator!=() [8/19]

bool qmcplusplus::operator!=	(	const SYCLHostAllocator< T1 > &	,
		const SYCLHostAllocator< T2 > &
	)

Definition at line 245 of file SYCLallocator.hpp.

{
  return false;
}

operator!=() [9/19]

bool qmcplusplus::operator!=	(	const Matrix< T, Alloc > &	lhs,
		const Matrix< T, Alloc > &	rhs
	)

Definition at line 403 of file OhmmsMatrix.h.

{
  static_assert(qmc_allocator_traits<Alloc>::is_host_accessible, "operator== requires host accessible Vector.");
  return !(lhs == rhs);
}

operator!=() [10/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator!= ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 405 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpNE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator!=() [11/19]

bool qmcplusplus::operator!=	(	const Vector< T, Alloc > &	lhs,
		const Vector< T, Alloc > &	rhs
	)

Definition at line 438 of file OhmmsVector.h.

{
  static_assert(qmc_allocator_traits<Alloc>::is_host_accessible, "operator== requires host accessible Vector.");
  return !(lhs == rhs);
}

operator!=() [12/19]

bool qmcplusplus::operator!=	(	const Tensor< T, D > &	lhs,
		const Tensor< T, D > &	rhs
	)

Definition at line 535 of file Tensor.h.

{
  return !(lhs == rhs);
}

operator!=() [13/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator!= ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 655 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpNE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator!=() [14/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator!= ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 905 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpNE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator!=() [15/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator!= ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1116 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpNE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator!=() [16/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator!= ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1317 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpNE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator!=() [17/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator!= ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1752 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpNE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator!=() [18/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator!= ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1963 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpNE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator!=() [19/19]

MakeReturn< BinaryNode<OpNE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator!= ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2164 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpNE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator%() [1/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const Matrix< T1, C1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 110 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator%() [2/18]

MakeReturn<BinaryNode<OpMod, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator% ( const ParticleAttrib< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 118 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator%() [3/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const Matrix< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 192 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator%() [4/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const ParticleAttrib< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 206 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator%() [5/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 258 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator%() [6/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const Expression< T1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 274 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator%() [7/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const Expression< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 290 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator%() [8/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator% ( const Matrix< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 347 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator%() [9/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator% ( const ParticleAttrib< T1 > &  l, const T2 &  r  )

inline

Definition at line 368 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator%() [10/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator% ( const T1 &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 412 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator%() [11/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator% ( const T1 &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 441 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator%() [12/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 508 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator%() [13/18]

MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator% ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 545 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator%() [14/18]

MakeReturn< BinaryNode< OpMod, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t operator% ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 618 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator%() [15/18]

MakeReturn< BinaryNode< OpMod, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator% ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 683 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator%() [16/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator% ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 758 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMod, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator%() [17/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator% ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 997 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator%() [18/18]

MakeReturn< BinaryNode<OpMod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator% ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1198 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMod, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator%=() [1/3]

Matrix<T1, C1>& qmcplusplus::operator%= ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 768 of file OhmmsMatrixOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpModAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator%=() [2/3]

ParticleAttrib<T1>& qmcplusplus::operator%= ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 801 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpModAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator%=() [3/3]

Vector<T1, C1>& qmcplusplus::operator%= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2265 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpModAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator*() [1/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const Matrix< T1, C1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 98 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator*() [2/18]

MakeReturn<BinaryNode<OpMultiply, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator* ( const ParticleAttrib< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 105 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator*() [3/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const Matrix< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 180 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator*() [4/18]

MakeReturn<BinaryNode<OpMultiply, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator* ( const ParticleAttrib< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 194 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator*() [5/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 235 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator*() [6/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const Expression< T1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 262 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator*() [7/18]

MakeReturn<BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator* ( const Expression< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 278 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator*() [8/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator* ( const Matrix< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 338 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMultiply, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator*() [9/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const ParticleAttrib< T1 > &  l, const T2 &  r  )

inline

Definition at line 358 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator*() [10/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator* ( const T1 &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 403 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMultiply, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator*() [11/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const T1 &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 431 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator*() [12/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 485 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator*() [13/18]

MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator* ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 533 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator*() [14/18]

MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t operator* ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 609 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator*() [15/18]

MakeReturn< BinaryNode< OpMultiply, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator* ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 674 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMultiply, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator*() [16/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator* ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 735 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpMultiply, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator*() [17/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator* ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 979 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMultiply, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator*() [18/18]

MakeReturn< BinaryNode<OpMultiply, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator* ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1180 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpMultiply, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator*=() [1/3]

Matrix<T1, C1>& qmcplusplus::operator*= ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 760 of file OhmmsMatrixOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpMultiplyAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator*=() [2/3]

ParticleAttrib<T1>& qmcplusplus::operator*= ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 793 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpMultiplyAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator*=() [3/3]

Vector<T1, C1>& qmcplusplus::operator*= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2249 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpMultiplyAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator+() [1/23]

MakeReturn<UnaryNode<OpUnaryPlus, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const Matrix< T1, C1 > &  l )

inline

Definition at line 38 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryPlus, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l)));
}

operator+() [2/23]

MakeReturn<UnaryNode<OpUnaryPlus, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const ParticleAttrib< T1 > &  l )

inline

Definition at line 45 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryPlus, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l)));
}

operator+() [3/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const Matrix< T1, C1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 74 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator+() [4/23]

MakeReturn<BinaryNode<OpAdd, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const ParticleAttrib< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 79 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator+() [5/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const Matrix< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 157 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator+() [6/23]

MakeReturn<UnaryNode<OpUnaryPlus, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const Vector< T1, C1 > &  l )

inline

Definition at line 168 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryPlus, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

operator+() [7/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const ParticleAttrib< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 170 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator+() [8/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 212 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator+() [9/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const Expression< T1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 239 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator+() [10/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const Expression< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 254 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator+() [11/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const Matrix< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 320 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator+() [12/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const ParticleAttrib< T1 > &  l, const T2 &  r  )

inline

Definition at line 337 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator+() [13/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const T1 &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 385 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator+() [14/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const T1 &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 410 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator+() [15/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 462 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator+() [16/23]

MakeReturn< UnaryNode< OpUnaryPlus, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t operator+ ( const Expression< T1 > &  l )

inline

Definition at line 474 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryPlus, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

operator+() [17/23]

const AntiSymTensor<T, D>& qmcplusplus::operator+ ( const AntiSymTensor< T, D > &  op )

inline

Definition at line 495 of file AntiSymTensor.h.

{
  return op;
}

operator+() [18/23]

MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator+ ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 510 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator+() [19/23]

MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t operator+ ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 591 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator+() [20/23]

MakeReturn< BinaryNode< OpAdd, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator+ ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 656 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator+() [21/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator+ ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 712 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpAdd, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator+() [22/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 961 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator+() [23/23]

MakeReturn< BinaryNode<OpAdd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator+ ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1162 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpAdd, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator+=() [1/3]

Matrix<T1, C1>& qmcplusplus::operator+= ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 744 of file OhmmsMatrixOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpAddAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator+=() [2/3]

ParticleAttrib<T1>& qmcplusplus::operator+= ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 777 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpAddAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator+=() [3/3]

Vector<T1, C1>& qmcplusplus::operator+= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2233 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpAddAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator-() [1/22]

MakeReturn<UnaryNode<OpUnaryMinus, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const Matrix< T1, C1 > &  l )

inline

Definition at line 31 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryMinus, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l)));
}

operator-() [2/22]

MakeReturn<UnaryNode<OpUnaryMinus, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const ParticleAttrib< T1 > &  l )

inline

Definition at line 37 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryMinus, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l)));
}

operator-() [3/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const Matrix< T1, C1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 85 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator-() [4/22]

MakeReturn<BinaryNode<OpSubtract, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const ParticleAttrib< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 92 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator-() [5/22]

MakeReturn<UnaryNode<OpUnaryMinus, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const Vector< T1, C1 > &  l )

inline

Definition at line 161 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryMinus, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

operator-() [6/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const Matrix< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 168 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator-() [7/22]

MakeReturn<BinaryNode<OpSubtract, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const ParticleAttrib< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 182 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator-() [8/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 223 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator-() [9/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const Expression< T1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 250 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator-() [10/22]

MakeReturn<BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const Expression< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 266 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator-() [11/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator- ( const Matrix< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 329 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpSubtract, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator-() [12/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const ParticleAttrib< T1 > &  l, const T2 &  r  )

inline

Definition at line 347 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator-() [13/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const T1 &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 394 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpSubtract, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator-() [14/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const T1 &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 420 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator-() [15/22]

MakeReturn< UnaryNode< OpUnaryMinus, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t operator- ( const Expression< T1 > &  l )

inline

Definition at line 467 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpUnaryMinus, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

operator-() [16/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 473 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator-() [17/22]

MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator- ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 521 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator-() [18/22]

MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t operator- ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 600 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator-() [19/22]

MakeReturn< BinaryNode< OpSubtract, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator- ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 665 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpSubtract, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator-() [20/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator- ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 723 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpSubtract, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator-() [21/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator- ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 970 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpSubtract, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator-() [22/22]

MakeReturn< BinaryNode<OpSubtract, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator- ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1171 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpSubtract, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator-=() [1/3]

Matrix<T1, C1>& qmcplusplus::operator-= ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 752 of file OhmmsMatrixOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpSubtractAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator-=() [2/3]

ParticleAttrib<T1>& qmcplusplus::operator-= ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 785 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpSubtractAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator-=() [3/3]

Vector<T1, C1>& qmcplusplus::operator-= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2241 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpSubtractAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator/() [1/11]

hdf_path operator/	(	const hdf_path &	lhs,
		const hdf_path &	rhs
	)

concatenates two paths with a directory separator

Parameters

lhs	left-hand side of directory separator
rhs	right-hand side of directory separator

Returns

path

Definition at line 75 of file hdf_path.cpp.

{ return hdf_path(lhs) /= rhs; }

operator/() [2/11]

hdf_path operator/	(	const hdf_path &	lhs,
		const std::string &	rhs
	)

Definition at line 77 of file hdf_path.cpp.

{ return hdf_path(lhs) /= std::string_view(rhs); }

operator/() [3/11]

hdf_path operator/	(	const hdf_path &	lhs,
		const char *	rhs
	)

Definition at line 79 of file hdf_path.cpp.

{ return hdf_path(lhs) /= std::string_view(rhs); }

operator/() [4/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator/ ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 247 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpDivide, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator/() [5/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator/ ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 497 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpDivide, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator/() [6/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator/ ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 747 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpDivide, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator/() [7/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator/ ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 988 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpDivide, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator/() [8/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator/ ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1189 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpDivide, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator/() [9/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator/ ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1594 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpDivide, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator/() [10/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator/ ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1835 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpDivide, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator/() [11/11]

MakeReturn< BinaryNode<OpDivide, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator/ ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2036 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpDivide, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator/=()

Vector<T1, C1>& qmcplusplus::operator/= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2257 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpDivideAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator<() [1/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator< ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 350 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLT, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<() [2/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator< ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 600 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLT, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator<() [3/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator< ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 850 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLT, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<() [4/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator< ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1071 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLT, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator<() [5/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator< ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1272 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<() [6/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator< ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1697 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLT, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator<() [7/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator< ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1918 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLT, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator<() [8/8]

MakeReturn< BinaryNode<OpLT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator< ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2119 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator<<() [1/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const std::vector< T > &	rhs
	)

collapsed vector printout [3, 3, 2, 2] is printed as [3(x2), 2(x2)]

Definition at line 25 of file StlPrettyPrint.hpp.

{
  out << "[";
  auto cursor = rhs.begin();
  while (cursor != rhs.end())
  {
    // each iteration handles one unique value
    const T ref_value = *cursor;
    size_t count      = 1;
    while (++cursor != rhs.end() && *cursor == ref_value)
      count++;
    out << ref_value;
    // identical elements are collapsed
    if (count > 1)
      out << "(x" << count << ")";
    // if not the last element, add a separator
    if (cursor != rhs.end())
      out << ", ";
  }
  out << "]";
  return out;
}

operator<<() [2/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const AxisGrid< T > &	rhs
	)

Definition at line 29 of file test_ParseGridInput.cpp.

{
  out << "{";
  out << NativePrint(rhs.ndom_int) << ", //ndom_int\n";
  out << NativePrint(rhs.ndu_int) << ", //ndu_int\n";
  out << NativePrint(rhs.du_int) << ", //du_int\n";
  out << rhs.umin << ", //umin\n";
  out << rhs.umax << ", //umax\n";
  out << rhs.odu << ", //odu\n";
  out << NativePrint(rhs.gmap) << ", //gmap\n";
  out << NativePrint(rhs.ndu_per_interval) << ", //ndu_per_interval\n";
  out << rhs.dimensions << "} //dimensions\n";
  return out;
}

operator<<() [3/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  o_stream, PosUnit  pos_unit  )

inline

write unit type in human readable format

This could break tools if they rely on parsing log.

Definition at line 30 of file PosUnit.h.

References Cartesian, and Lattice.

{
  switch (pos_unit)
  {
  case PosUnit::Cartesian:
    o_stream << "Cartesian";
    break;
  case PosUnit::Lattice:
    o_stream << "Lattice";
    break;
  }
  return o_stream;
}

operator<<() [4/36]

std::ostream & operator<<	(	std::ostream &	o_stream,
		const VMCDriverInput &	vmci
	)

Definition at line 34 of file VMCDriverInput.cpp.

{ return o_stream; }

operator<<() [5/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  out, const NativePrint< TinyVector< T, D >> &  np_vec  )

inline

Definition at line 46 of file NativeInitializerPrint.hpp.

{
  out << "{ ";
  auto vec = np_vec.get_obj();
  for (int i = 0; i < D - 1; ++i)
    out << std::setw(12) << std::setprecision(10) << vec[i] << ", ";
  out << std::setw(12) << std::setprecision(10) << vec[D - 1] << " }";
  return out;
}

operator<<() [6/36]

std::ostream & operator<<	(	std::ostream &	out,
		const DiracComputeBenchmarkParameters &	dcbmp
	)

Definition at line 60 of file benchmark_DiracMatrixComputeCUDA.cpp.

References DiracComputeBenchmarkParameters::batch_size, DiracComputeBenchmarkParameters::n, and DiracComputeBenchmarkParameters::name.

{
  out << dcbmp.name << " n=" << dcbmp.n << " batch=" << dcbmp.batch_size;
  return out;
}

operator<<() [7/36]

std::ostream & operator<<	(	std::ostream &	out,
		const testing::TestableNEReferencePoints &	rhs
	)

Definition at line 50 of file test_ReferencePoints.cpp.

References TestableNEReferencePoints::write_testable_description().

{
  rhs.write_testable_description(out);
  return out;
}

operator<<() [8/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  out, const NativePrint< std::vector< T >> &  np_vec  )

inline

Definition at line 57 of file NativeInitializerPrint.hpp.

{
  out << "{ ";
  auto vec = np_vec.get_obj();
  for (T& t : vec)
    out << std::setprecision(10) << t << ", ";
  out << " }";
  return out;
}

operator<<() [9/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  out, const NativePrint< std::vector< bool >> &  np_vec  )

inline

Definition at line 68 of file NativeInitializerPrint.hpp.

{
  out << "{ ";
  auto vec = np_vec.get_obj();
  for (const bool& t : vec)
  {
    std::string bool_str = t ? "true" : "false";
    out << std::setprecision(10) << bool_str << ", ";
  }
  out << " }";
  return out;
}

operator<<() [10/36]

std::ostream & operator<<	(	std::ostream &	o_stream,
		const DMCDriverInput &	dmci
	)

Definition at line 77 of file DMCDriverInput.cpp.

{ return o_stream; }

operator<<() [11/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  out, const NativePrint< Vector< T >> &  np_vec  )

inline

Definition at line 82 of file NativeInitializerPrint.hpp.

{
  out << "{ ";
  auto vec = np_vec.get_obj();
  for (T& t : vec)
    out << std::setprecision(10) << t << ", ";
  out << " }";
  return out;
}

operator<<() [12/36]

ReportEngine& qmcplusplus::operator<< ( ReportEngine &  o, const T &  val  )

inline

Definition at line 94 of file ProgressReportEngine.h.

References app_debug.

{
  app_debug() << val;
  return o;
}

operator<<() [13/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  out, const HDFVersion &  v  )

inline

Definition at line 101 of file HDFVersion.h.

{
  out << v[0] << " " << v[1];
  return out;
}

operator<<() [14/36]

std::ostream & operator<<	(	std::ostream &	out,
		const NEReferencePoints &	rhs
	)

Definition at line 110 of file NEReferencePoints.cpp.

References NEReferencePoints::write_description().

{
  rhs.write_description(out, "");
  return out;
}

operator<<() [15/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  out, const ci_configuration2 &  c  )

inline

Definition at line 127 of file ci_configuration2.h.

References ci_configuration2::occup.

{
  out << "ci ci_configuration2: ";
  for (size_t i = 0; i < c.occup.size(); i++)
    out << c.occup[i] << " ";
  out << std::endl;
  return out;
};

operator<<() [16/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  out, const ci_configuration &  c  )

inline

Definition at line 128 of file ci_configuration.h.

References ci_configuration::occup.

{
  out << "ci ci_configuration: ";
  for (int i = 0; i < c.occup.size(); i++)
    out << c.occup[i];
  out << std::endl;
  return out;
};

operator<<() [17/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	o_stream,
		const VMCBatched &	vmc_batched
	)

operator<<() [18/36]

std::ostream& qmcplusplus::operator<< ( std::ostream &  os, const astring &  rhs  )

inline

Definition at line 185 of file string_utils.h.

References astring::s.

{
  os << rhs.s << std::endl;
  return os;
}

operator<<() [19/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const TinyVector< T, D > &	rhs
	)

Definition at line 247 of file TinyVector.h.

References print().

{
  printTinyVector<TinyVector<T, D>>::print(out, rhs);
  return out;
}

operator<<() [20/36]

std::ostream & operator<<	(	std::ostream &	os,
		SFNBranch::VParamType &	rhs
	)

Definition at line 322 of file SFNBranch.cpp.

{
  for (auto value : rhs)
    os << std::setw(18) << std::setprecision(10) << value;
  return os;
}

operator<<() [21/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const OneDimGridBase< T > &	rhs
	)

Definition at line 347 of file OneDimGridBase.h.

{
  for (int i = 0; i < rhs.size(); i++)
    out << i << " " << rhs.r(i) << " " << rhs.dr(i) << std::endl;
  return out;
}

operator<<() [22/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	o_stream,
		const QMCDriverNew &	qmcd
	)

Definition at line 393 of file QMCDriverNew.cpp.

References app_log(), QMCDriverNew::current_step_, QMCDriverInput::get_max_blocks(), MCPopulation::get_num_local_walkers(), QMCDriverInput::get_sub_steps(), QMCDriverInput::get_tau(), QMCDriverNew::population_, QMCDriverNew::qmcdriver_input_, QMCDriverNew::steps_per_block_, and QMCDriverNew::target_samples_.

{
  o_stream << "  time step      = " << qmcd.qmcdriver_input_.get_tau() << '\n';
  o_stream << "  blocks         = " << qmcd.qmcdriver_input_.get_max_blocks() << '\n';
  o_stream << "  steps          = " << qmcd.steps_per_block_ << '\n';
  o_stream << "  substeps       = " << qmcd.qmcdriver_input_.get_sub_steps() << '\n';
  o_stream << "  current        = " << qmcd.current_step_ << '\n';
  o_stream << "  target samples = " << qmcd.target_samples_ << '\n';
  o_stream << "  walkers/mpi    = " << qmcd.population_.get_num_local_walkers() << std::endl;
  app_log().flush();

  return o_stream;
}

operator<<() [23/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const Matrix< T, Alloc > &	rhs
	)

Definition at line 412 of file OhmmsMatrix.h.

{
  using size_type = typename Matrix<T, Alloc>::size_type;
  size_type ii    = 0;
  for (size_type i = 0; i < rhs.rows(); i++)
  {
    for (size_type j = 0; j < rhs.cols(); j++)
      out << rhs(ii++) << " ";
    out << std::endl;
  }
  return out;
}

operator<<() [24/36]

MakeReturn< BinaryNode<OpLeftShift, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<< ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 438 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLeftShift, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<<() [25/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const Vector< T, Alloc > &	rhs
	)

Definition at line 446 of file OhmmsVector.h.

{
  static_assert(qmc_allocator_traits<Alloc>::is_host_accessible, "operator<< requires host accessible Vector.");
  for (int i = 0; i < rhs.size(); i++)
    out << rhs[i] << std::endl;
  return out;
}

operator<<() [26/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const SymTensor< T, D > &	rhs
	)

Definition at line 449 of file SymTensor.h.

{
  if (D >= 1)
  {
    for (int i = 0; i < D; i++)
    {
      for (int j = 0; j < D - 1; j++)
      {
        out << rhs(i, j) << " ";
      }
      out << rhs(i, D - 1) << " ";
      if (i < D - 1)
        out << std::endl;
    }
  }
  else
  {
    out << " " << rhs(0, 0) << " ";
  }
  return out;
}

operator<<() [27/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const Walker< RealType, PA > &	rhs
	)

Definition at line 476 of file Walker.h.

References copy().

{
  copy(rhs.Properties.begin(), rhs.Properties.end(), std::ostream_iterator<double>(out, " "));
  out << std::endl;
  out << rhs.R;
  return out;
}

operator<<() [28/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const Tensor< T, D > &	rhs
	)

Vector-vector outter product .

Parameters

v1	a vector
v2	a vector

Definition at line 495 of file Tensor.h.

{
  if (D >= 1)
  {
    for (int i = 0; i < D; i++)
    {
      for (int j = 0; j < D - 1; j++)
      {
        out << rhs(i, j) << "  ";
      }
      out << rhs(i, D - 1) << " ";
      if (i < D - 1)
        out << std::endl;
    }
  }
  else
  {
    out << " " << rhs(0, 0) << " ";
  }
  return out;
}

operator<<() [29/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const AntiSymTensor< T, D > &	rhs
	)

Definition at line 615 of file AntiSymTensor.h.

{
  if (D >= 1)
  {
    for (int i = 0; i < D; i++)
    {
      for (int j = 0; j < D - 1; j++)
      {
        out << rhs(i, j) << " ";
      }
      out << rhs(i, D - 1) << " ";
      if (i < D - 1)
        out << std::endl;
    }
  }
  else
  {
    out << " " << rhs(0, 0) << " ";
  }
  return out;
}

operator<<() [30/36]

MakeReturn< BinaryNode<OpLeftShift, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<< ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 688 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLeftShift, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator<<() [31/36]

std::ostream & operator<<	(	std::ostream &	os,
		SimpleFixedNodeBranch::VParamType &	rhs
	)

Definition at line 822 of file SimpleFixedNodeBranch.cpp.

{
  for (auto value : rhs)
    os << std::setw(18) << std::setprecision(10) << value;
  return os;
}

operator<<() [32/36]

std::ostream& qmcplusplus::operator<<	(	std::ostream &	out,
		const ParticleAttrib< T > &	rhs
	)

Definition at line 922 of file ParticleAttrib.cpp.

{
  for (int i = 0; i < rhs.size(); i++)
    out << rhs[i] << std::endl;
  return out;
}

operator<<() [33/36]

MakeReturn< BinaryNode<OpLeftShift, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<< ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 938 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLeftShift, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<<() [34/36]

MakeReturn< BinaryNode<OpLeftShift, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator<< ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1143 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLeftShift, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator<<() [35/36]

MakeReturn< BinaryNode<OpLeftShift, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<< ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1785 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLeftShift, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator<<() [36/36]

MakeReturn< BinaryNode<OpLeftShift, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator<< ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1990 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLeftShift, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator<<=()

Vector<T1, C1>& qmcplusplus::operator<<= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2297 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpLeftShiftAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator<=() [1/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<= ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 361 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<=() [2/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<= ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 611 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator<=() [3/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<= ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 861 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<=() [4/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator<= ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1080 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator<=() [5/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator<= ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1281 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator<=() [6/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator<= ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1708 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpLE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator<=() [7/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator<= ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1927 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator<=() [8/8]

MakeReturn< BinaryNode<OpLE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator<= ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2128 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpLE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator==() [1/21]

bool qmcplusplus::operator==	(	const CUDAManagedAllocator< T1 > &	,
		const CUDAManagedAllocator< T2 > &
	)

Definition at line 71 of file CUDAallocator.hpp.

{
  return true;
}

operator==() [2/21]

bool qmcplusplus::operator==	(	const SYCLSharedAllocator< T1 > &	,
		const SYCLSharedAllocator< T2 > &
	)

Definition at line 73 of file SYCLallocator.hpp.

{
  return true;
}

operator==() [3/21]

bool operator== ( const hdf_path &  lhs, const hdf_path &  rhs  )

noexcept

Checks whether lhs and rhs are equal.

Parameters

lhs	first path
rhs	second path

Returns

result

Definition at line 81 of file hdf_path.cpp.

{ return lhs.string() == rhs.string(); }

operator==() [4/21]

bool qmcplusplus::operator==	(	const Mallocator< T1, ALIGN1 > &	,
		const Mallocator< T2, ALIGN2 > &
	)

Definition at line 83 of file Mallocator.hpp.

{
  return ALIGN1 == ALIGN2;
}

operator==() [5/21]

bool qmcplusplus::operator== ( const CrystalLattice< T, D > &  lhs, const CrystalLattice< T, D > &  rhs  )

inline

Definition at line 171 of file CrystalLattice.cpp.

References abs(), and CrystalLattice< T, D >::R.

{
  for (int i = 0; i < D * D; ++i)
    if (std::abs(lhs.R[i] - rhs.R[i]) > std::numeric_limits<T>::epsilon())
      return false;
  return true;
}

operator==() [6/21]

bool qmcplusplus::operator==	(	const CUDAAllocator< T1 > &	,
		const CUDAAllocator< T2 > &
	)

Definition at line 175 of file CUDAallocator.hpp.

{
  return true;
}

operator==() [7/21]

bool qmcplusplus::operator==	(	const SYCLAllocator< T1 > &	,
		const SYCLAllocator< T2 > &
	)

Definition at line 176 of file SYCLallocator.hpp.

{
  return true;
}

operator==() [8/21]

bool qmcplusplus::operator== ( const astring &  lhs, const astring &  rhs  )

inline

Definition at line 191 of file string_utils.h.

References astring::s.

{ return lhs.s == rhs.s; }

operator==() [9/21]

bool qmcplusplus::operator==	(	const CUDAHostAllocator< T1 > &	,
		const CUDAHostAllocator< T2 > &
	)

Definition at line 225 of file CUDAallocator.hpp.

{
  return true;
}

operator==() [10/21]

bool qmcplusplus::operator==	(	const SYCLHostAllocator< T1 > &	,
		const SYCLHostAllocator< T2 > &
	)

Definition at line 239 of file SYCLallocator.hpp.

{
  return true;
}

operator==() [11/21]

bool qmcplusplus::operator==	(	const Matrix< T, Alloc > &	lhs,
		const Matrix< T, Alloc > &	rhs
	)

Definition at line 388 of file OhmmsMatrix.h.

References Matrix< T, Alloc >::size().

{
  static_assert(qmc_allocator_traits<Alloc>::is_host_accessible, "operator== requires host accessible Vector.");
  if (lhs.size() == rhs.size())
  {
    for (int i = 0; i < rhs.size(); i++)
      if (lhs(i) != rhs(i))
        return false;
    return true;
  }
  else
    return false;
}

operator==() [12/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator== ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 394 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpEQ, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator==() [13/21]

bool qmcplusplus::operator==	(	const Vector< T, Alloc > &	lhs,
		const Vector< T, Alloc > &	rhs
	)

Definition at line 423 of file OhmmsVector.h.

References Vector< T, Alloc >::size().

{
  static_assert(qmc_allocator_traits<Alloc>::is_host_accessible, "operator== requires host accessible Vector.");
  if (lhs.size() == rhs.size())
  {
    for (int i = 0; i < rhs.size(); i++)
      if (lhs[i] != rhs[i])
        return false;
    return true;
  }
  else
    return false;
}

operator==() [14/21]

bool qmcplusplus::operator==	(	const Tensor< T, D > &	lhs,
		const Tensor< T, D > &	rhs
	)

Definition at line 526 of file Tensor.h.

{
  for (int i = 0; i < D * D; i++)
    if (lhs[i] != rhs[i])
      return false;
  return true;
}

operator==() [15/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator== ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 644 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpEQ, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator==() [16/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator== ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 894 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpEQ, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator==() [17/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator== ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1107 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpEQ, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator==() [18/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator== ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1308 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpEQ, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator==() [19/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator== ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1741 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpEQ, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator==() [20/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator== ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1954 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpEQ, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator==() [21/21]

MakeReturn< BinaryNode<OpEQ, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator== ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2155 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpEQ, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>() [1/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator> ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 372 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGT, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>() [2/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator> ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 622 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGT, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>() [3/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator> ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 872 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGT, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>() [4/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator> ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1089 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGT, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator>() [5/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator> ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1290 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>() [6/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator> ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1719 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGT, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>() [7/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator> ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1936 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGT, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator>() [8/8]

MakeReturn< BinaryNode<OpGT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator> ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2137 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGT, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>=() [1/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator>= ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 383 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>=() [2/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator>= ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 633 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>=() [3/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator>= ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 883 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>=() [4/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator>= ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1098 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGE, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator>=() [5/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator>= ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1299 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>=() [6/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator>= ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1730 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpGE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>=() [7/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator>= ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1945 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGE, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator>=() [8/8]

MakeReturn< BinaryNode<OpGE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator>= ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2146 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpGE, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>>() [1/13]

std::istream& qmcplusplus::operator>> ( std::istream &  i_stream, PosUnit &  pos_unit  )

inline

Read unit type recorded in int.

This should really be human readable TODO: support both until going to string only.

Definition at line 49 of file PosUnit.h.

{
  int unit_read;
  i_stream >> unit_read;
  pos_unit = static_cast<PosUnit>(unit_read);
  return i_stream;
}

operator>>() [2/13]

std::istream& qmcplusplus::operator>> ( std::istream &  is, HDFVersion &  v  )

inline

Definition at line 107 of file HDFVersion.h.

{
  is >> v[0] >> v[1];
  return is;
}

operator>>() [3/13]

std::istream& qmcplusplus::operator>> ( std::istream &  is, astring &  rhs  )

inline

Definition at line 177 of file string_utils.h.

References astring::s.

{
  char buf[256];
  is.getline(buf, 256);
  rhs.s.assign(buf);
  return is;
}

operator>>() [4/13]

std::istream& qmcplusplus::operator>>	(	std::istream &	is,
		TinyVector< T, D > &	rhs
	)

Definition at line 254 of file TinyVector.h.

{
  //printTinyVector<TinyVector<T,D> >::print(out,rhs);
  for (int i = 0; i < D; i++)
    is >> rhs[i];
  return is;
}

operator>>() [5/13]

std::istream& qmcplusplus::operator>>	(	std::istream &	is,
		Matrix< T, Alloc > &	rhs
	)

Definition at line 427 of file OhmmsMatrix.h.

References Matrix< T, Alloc >::size().

{
  using size_type = typename Matrix<T, Alloc>::size_type;
  for (size_type i = 0; i < rhs.size(); i++)
  {
    is >> rhs(i++);
  }
  return is;
}

operator>>() [6/13]

MakeReturn<BinaryNode<OpRightShift, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator>> ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 450 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpRightShift, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>>() [7/13]

std::istream& qmcplusplus::operator>>	(	std::istream &	is,
		Vector< T, Alloc > &	rhs
	)

Definition at line 455 of file OhmmsVector.h.

References Vector< T, Alloc >::size().

{
  static_assert(qmc_allocator_traits<Alloc>::is_host_accessible, "operator>> requires host accessible Vector.");
  //printTinyVector<TinyVector<T,D> >::print(out,rhs);
  for (int i = 0; i < rhs.size(); i++)
    is >> rhs[i];
  return is;
}

operator>>() [8/13]

std::istream& qmcplusplus::operator>>	(	std::istream &	is,
		Tensor< T, D > &	rhs
	)

Definition at line 518 of file Tensor.h.

{
  for (int i = 0; i < D * D; i++)
    is >> rhs[i];
  return is;
}

operator>>() [9/13]

MakeReturn<BinaryNode<OpRightShift, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator>> ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 700 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpRightShift, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>>() [10/13]

MakeReturn<BinaryNode<OpRightShift, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator>> ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 950 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpRightShift, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator>>() [11/13]

MakeReturn< BinaryNode<OpRightShift, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator>> ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1153 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpRightShift, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator>>() [12/13]

MakeReturn<BinaryNode<OpRightShift, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator>> ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1797 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpRightShift, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator>>() [13/13]

MakeReturn< BinaryNode<OpRightShift, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator>> ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 2000 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpRightShift, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator>>=()

Vector<T1, C1>& qmcplusplus::operator>>= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2305 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpRightShiftAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator^() [1/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const Matrix< T1, C1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 145 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator^() [2/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const ParticleAttrib< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 157 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator^() [3/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const Matrix< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 227 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator^() [4/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const ParticleAttrib< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 242 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator^() [5/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 293 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator^() [6/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const Expression< T1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 309 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator^() [7/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const Expression< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 326 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator^() [8/18]

MakeReturn< BinaryNode<OpBitwiseXor, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator^ ( const Matrix< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 376 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseXor, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator^() [9/18]

MakeReturn< BinaryNode<OpBitwiseXor, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator^ ( const ParticleAttrib< T1 > &  l, const T2 &  r  )

inline

Definition at line 400 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator^() [10/18]

MakeReturn< BinaryNode<OpBitwiseXor, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator^ ( const T1 &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 441 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseXor, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator^() [11/18]

MakeReturn< BinaryNode<OpBitwiseXor, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator^ ( const T1 &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 473 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator^() [12/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 543 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator^() [13/18]

MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator^ ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 580 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator^() [14/18]

MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t operator^ ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 647 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator^() [15/18]

MakeReturn< BinaryNode< OpBitwiseXor, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator^ ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 712 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseXor, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator^() [16/18]

MakeReturn<BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator^ ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 793 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseXor, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator^() [17/18]

MakeReturn< BinaryNode<OpBitwiseXor, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator^ ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1026 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseXor, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator^() [18/18]

MakeReturn< BinaryNode<OpBitwiseXor, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator^ ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1227 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseXor, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator^=() [1/3]

Matrix<T1, C1>& qmcplusplus::operator^= ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 792 of file OhmmsMatrixOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseXorAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator^=() [2/3]

ParticleAttrib<T1>& qmcplusplus::operator^= ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 825 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseXorAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator^=() [3/3]

Vector<T1, C1>& qmcplusplus::operator^= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2289 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseXorAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator|() [1/20]

constexpr DriverDebugChecks qmcplusplus::operator|	(	DriverDebugChecks	x,
		DriverDebugChecks	y
	)

Definition at line 33 of file DriverDebugChecks.h.

{
  return static_cast<DriverDebugChecks>(static_cast<uint_fast8_t>(x) | static_cast<uint_fast8_t>(y));
}

operator|() [2/20]

constexpr DTModes qmcplusplus::operator|	(	DTModes	x,
		DTModes	y
	)

Definition at line 54 of file DTModes.h.

{
  return static_cast<DTModes>(static_cast<uint_fast8_t>(x) | static_cast<uint_fast8_t>(y));
}

operator|() [3/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const Matrix< T1, C1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 133 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator|() [4/20]

MakeReturn<BinaryNode<OpBitwiseOr, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator| ( const ParticleAttrib< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 144 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator|() [5/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const Matrix< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 215 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator|() [6/20]

MakeReturn<BinaryNode<OpBitwiseOr, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator| ( const ParticleAttrib< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 230 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator|() [7/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 281 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator|() [8/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const Expression< T1 > &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 297 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator|() [9/20]

MakeReturn<BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator| ( const Expression< T1 > &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 314 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator|() [10/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator| ( const Matrix< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 366 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseOr, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator|() [11/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const ParticleAttrib< T1 > &  l, const T2 &  r  )

inline

Definition at line 389 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator|() [12/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator| ( const T1 &  l, const Matrix< T2, C2 > &  r  )

inline

Definition at line 431 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Matrix<T2, C2>>::make(r)));
}

operator|() [13/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const T1 &  l, const ParticleAttrib< T2 > &  r  )

inline

Definition at line 462 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<ParticleAttrib<T2>>::make(r)));
}

operator|() [14/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 531 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Vector<T1, C1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator|() [15/20]

MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator| ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 568 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator|() [16/20]

MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t > >::Expression_t operator| ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 637 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator|() [17/20]

MakeReturn< BinaryNode< OpBitwiseOr, typename CreateLeaf< T1 >::Leaf_t, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t operator| ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 702 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator|() [18/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator| ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 781 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpBitwiseOr, typename CreateLeaf<Expression<T1>>::Leaf_t,
                     typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator|() [19/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator| ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1016 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseOr, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator|() [20/20]

MakeReturn< BinaryNode<OpBitwiseOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator| ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1217 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpBitwiseOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator|=() [1/5]

DriverDebugChecks& qmcplusplus::operator|= ( DriverDebugChecks &  x, DriverDebugChecks  y  )

inline

Definition at line 40 of file DriverDebugChecks.h.

{
  x = x | y;
  return x;
}

operator|=() [2/5]

DTModes& qmcplusplus::operator|= ( DTModes &  x, DTModes  y  )

inline

Definition at line 61 of file DTModes.h.

{
  x = x | y;
  return x;
}

operator|=() [3/5]

Matrix<T1, C1>& qmcplusplus::operator|= ( Matrix< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 776 of file OhmmsMatrixOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseOrAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator|=() [4/5]

ParticleAttrib<T1>& qmcplusplus::operator|= ( ParticleAttrib< T1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 809 of file ParticleAttrib.cpp.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseOrAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator|=() [5/5]

Vector<T1, C1>& qmcplusplus::operator|= ( Vector< T1, C1 > &  lhs, const RHS &  rhs  )

inline

Definition at line 2273 of file OhmmsVectorOperators.h.

References evaluate().

{
  using Leaf_t = typename CreateLeaf<RHS>::Leaf_t;
  evaluate(lhs, OpBitwiseOrAssign(), MakeReturn<Leaf_t>::make(CreateLeaf<RHS>::make(rhs)));
  return lhs;
}

operator||() [1/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator|| ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 427 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpOr, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator||() [2/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator|| ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 677 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpOr, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator||() [3/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::operator|| ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 927 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpOr, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator||() [4/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator|| ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1134 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpOr, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator||() [5/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::operator|| ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1335 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

operator||() [6/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::operator|| ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1774 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<OpOr, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator||() [7/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::operator|| ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1981 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpOr, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

operator||() [8/8]

MakeReturn< BinaryNode<OpOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::operator|| ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2182 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<OpOr, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

operator~() [1/6]

constexpr DriverDebugChecks qmcplusplus::operator~

(

DriverDebugChecks

x

)

Definition at line 38 of file DriverDebugChecks.h.

{ return static_cast<DriverDebugChecks>(~static_cast<uint_fast8_t>(x)); }

operator~() [2/6]

MakeReturn<UnaryNode<OpBitwiseNot, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::operator~ ( const Matrix< T1, C1 > &  l )

inline

Definition at line 47 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpBitwiseNot, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l)));
}

operator~() [3/6]

MakeReturn<UnaryNode<OpBitwiseNot, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t> >::Expression_t qmcplusplus::operator~ ( const ParticleAttrib< T1 > &  l )

inline

Definition at line 53 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpBitwiseNot, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l)));
}

operator~() [4/6]

constexpr DTModes qmcplusplus::operator~

(

DTModes

x

)

Definition at line 59 of file DTModes.h.

{ return static_cast<DTModes>(~static_cast<uint_fast8_t>(x)); }

operator~() [5/6]

MakeReturn<UnaryNode<OpBitwiseNot, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::operator~ ( const Vector< T1, C1 > &  l )

inline

Definition at line 177 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpBitwiseNot, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

operator~() [6/6]

MakeReturn< UnaryNode< OpBitwiseNot, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t operator~ ( const Expression< T1 > &  l )

inline

Definition at line 483 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpBitwiseNot, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

original()

OneBodyDensityMatrices qmcplusplus::original	(	std::move(obdmi)	,
		pset_target.	getLattice(),
		species_set	,
		spomap	,
		pset_target
	)

outerProduct()

Tensor<typename BinaryReturn<T1, T2, OpMultiply>::Type_t, D> qmcplusplus::outerProduct ( const TinyVector< T1, D > &  lhs, const TinyVector< T2, D > &  rhs  )

inline

Definition at line 211 of file TinyVector.h.

Referenced by DiracDeterminantWithBackflow::dummyEvalLi(), Backflow_eI< FT >::evaluate(), Backflow_ee< FT >::evaluate(), DiracDeterminantWithBackflow::evaluateDerivatives(), J1Spin< FT >::evaluateHessian(), DiracDeterminant< DU_TYPE >::evaluateHessian(), TwoBodyJastrow< FT >::evaluateHessian(), J1OrbitalSoA< FT >::evaluateHessian(), DiracDeterminantBatched< PL, VT, FPVT >::evaluateHessian(), StressPBC::evaluateKineticSymTensor(), DiracDeterminantWithBackflow::evaluateLog(), Backflow_eI< FT >::evaluatePbyP(), Backflow_ee< FT >::evaluatePbyP(), Backflow_eI< FT >::evaluateWithDerivatives(), and Backflow_ee< FT >::evaluateWithDerivatives().

{
  return OuterProduct<TinyVector<T1, D>, TinyVector<T2, D>>::apply(lhs, rhs);
}

output_vector()

void qmcplusplus::output_vector	(	const std::string &	name,
		std::vector< int > &	vec
	)

Definition at line 33 of file test_walker_control.cpp.

{
  std::cout << name;
  for (int i = 0; i < vec.size(); i++)
  {
    std::cout << vec[i] << " ";
  }
  std::cout << std::endl;
}

pad_string()

void qmcplusplus::pad_string	(	const std::string &	in,
		std::string &	out,
		int	field_len
	)

Definition at line 351 of file TimerManager.cpp.

Referenced by TimerManager< qmcplusplus::TimerType< CLOCK > >::print_stack().

{
  int len     = in.size();
  int pad_len = std::max(field_len - len, 0);
  std::string pad_str(pad_len, ' ');
  out = in + pad_str;
}

parse_electron_ion_pbc_z()

void qmcplusplus::parse_electron_ion_pbc_z	(	ParticleSet &	ions,
		ParticleSet &	electrons
	)

Definition at line 382 of file test_distance_table.cpp.

References doc, OhmmsElementBase::getName(), Libxml2Document::getRoot(), ParticleSet::isSameMass(), okay, Libxml2Document::parseFromString(), XMLParticleParser::readXML(), and REQUIRE().

Referenced by TEST_CASE(), test_distance_fcc_pbc_z_batched_APIs(), test_distance_pbc_z_batched_APIs(), and test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST().

{
  const char* particles = R"(<tmp>
  <particleset name="e">
     <group name="u" size="2" mass="1.0">
        <parameter name="charge"              >    -1                    </parameter>
        <parameter name="mass"                >    1.0                   </parameter>
        <attrib name="position" datatype="posArray" condition="0">
                 0.00000000        0.00000000        0.00000000
                 3.00000000        0.00000000        0.00000000
        </attrib>
     </group>
     <group name="d" size="1" mass="1.0">
        <parameter name="charge"              >    -1                    </parameter>
        <parameter name="mass"                >    1.0                   </parameter>
        <attrib name="position" datatype="posArray" condition="0">
                 0.00000000        0.00000000        3.00000000
        </attrib>
     </group>
  </particleset>
  <particleset name="ion0">
     <group name="H" size="8" mass="1836.15">
        <parameter name="charge"              >    1                     </parameter>
        <parameter name="valence"             >    1                     </parameter>
        <parameter name="atomicnumber"        >    1                     </parameter>
        <parameter name="mass"                >    1836.15               </parameter>
        <attrib name="position" datatype="posArray" condition="0">
                 0.00000000        0.00000000        0.00000000
                 3.00000000        0.00000000        0.00000000
                 0.00000000        3.00000000        0.00000000
                 3.00000000        3.00000000        0.00000000
                 0.00000000        0.00000000        3.00000000
                 3.00000000        0.00000000        3.00000000
                 0.00000000        3.00000000        3.00000000
                 3.00000000        3.00000000        3.00000000
        </attrib>
     </group>
  </particleset>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);
  xmlNodePtr part2 = xmlNextElementSibling(part1);

  // read particle set
  XMLParticleParser parse_electrons(electrons);
  parse_electrons.readXML(part1);

  XMLParticleParser parse_ions(ions);
  parse_ions.readXML(part2);

  REQUIRE(electrons.getName() == "e");
  REQUIRE(ions.getName() == "ion0");
  REQUIRE(ions.isSameMass());
  REQUIRE(electrons.isSameMass());
}

parse_pbc_fcc_lattice()

SimulationCell qmcplusplus::parse_pbc_fcc_lattice

(

)

Definition at line 316 of file test_distance_table.cpp.

References app_log(), doc, Libxml2Document::getRoot(), lattice, okay, Libxml2Document::parseFromString(), LatticeParser::put(), and REQUIRE().

Referenced by test_distance_fcc_pbc_z_batched_APIs().

{
  const char* particles = R"(<tmp>
  <simulationcell>
     <parameter name="lattice" units="bohr">
              6.00000000        6.00000000        0.00000000
              0.00000000        6.00000000        6.00000000
              6.00000000        0.00000000        6.00000000
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
     <parameter name="LR_dim_cutoff"       >    15                 </parameter>
  </simulationcell>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);

  // read lattice
  ParticleSet::ParticleLayout lattice;
  LatticeParser lp(lattice);
  lp.put(part1);
  lattice.print(app_log(), 0);

  return SimulationCell(lattice);
}

parse_pbc_lattice()

SimulationCell qmcplusplus::parse_pbc_lattice

(

)

Definition at line 349 of file test_distance_table.cpp.

References app_log(), doc, Libxml2Document::getRoot(), lattice, okay, Libxml2Document::parseFromString(), LatticeParser::put(), and REQUIRE().

Referenced by TEST_CASE(), test_distance_pbc_z_batched_APIs(), and test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST().

{
  const char* particles = R"(<tmp>
  <simulationcell>
     <parameter name="lattice" units="bohr">
              6.00000000        0.00000000        0.00000000
              0.00000000        6.00000000        0.00000000
              0.00000000        0.00000000        6.00000000
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
     <parameter name="LR_dim_cutoff"       >    15                 </parameter>
  </simulationcell>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);

  // read lattice
  ParticleSet::ParticleLayout lattice;
  LatticeParser lp(lattice);
  lp.put(part1);
  lattice.print(app_log(), 0);

  return SimulationCell(lattice);
}

parseGridInput()

AxisGrid< REAL > parseGridInput

(

std::istringstream &

grid_input_stream

)

Parses the one dimensional grid specification format originated for EnergyDensity This has be refactored from QMCHamiltonian/SpaceGrid.cpp.

My evidence for correctness is that it can pass the unit test I wrote, there was no legacy test.

Definition at line 23 of file ParseGridInput.cpp.

References abs(), AxisGrid< REAL >::dimensions, AxisGrid< REAL >::du_int, qmcplusplus::Units::charge::e, floor(), AxisGrid< REAL >::gmap, omptarget::min(), n, AxisGrid< REAL >::ndom_int, AxisGrid< REAL >::ndu_int, AxisGrid< REAL >::ndu_per_interval, AxisGrid< REAL >::odu, qmcplusplus::modernstrutil::split(), AxisGrid< REAL >::umax, and AxisGrid< REAL >::umin.

{
  using namespace modernstrutil;
  const REAL utol = 1e-5;

  std::string grid_line;
  std::getline(grid_input_stream, grid_line);
  // This refactored from QMCHamiltonian/SpaceGrid::initializeRectilinear
  std::vector<std::string_view> tokens = split(grid_line, " ");

  //  count the number of intervals
  int nintervals = 0;
  for (int i = 0; i < tokens.size(); i++)
    if (tokens[i][0] != '(')
      nintervals++;
  nintervals--;
  //  allocate temporary interval variables
  AxisGrid<REAL> agr;
  agr.ndom_int.resize(nintervals);
  agr.du_int.resize(nintervals);
  agr.ndu_int.resize(nintervals);
  //  determine number of domains in each interval and the width of each domain
  REAL u1 = string2Real<REAL>(tokens[0]);

  agr.umin = u1;
  if (std::abs(u1) > 1.0000001)
  {
    std::ostringstream msg;
    msg << "  interval endparticles cannot be greater than " << 1 << '\n' << "  endpoint provided: " << u1;
    throw UniformCommunicateError(msg.str());
  }
  bool is_int        = false;
  bool has_paren_val = false;
  REAL du_i;
  int ndom_i   = 1;
  int interval = -1;
  for (int i = 1; i < tokens.size(); i++)
  {
    if (tokens[i][0] != '(')
    {
      REAL u2  = string2Real<REAL>(tokens[i]);
      agr.umax = u2;
      if (!has_paren_val)
        du_i = u2 - u1;
      has_paren_val = false;
      interval++;
      if (u2 < u1)
      {
        std::ostringstream msg;

        msg << "  interval (" << u1 << "," << u2 << ") is negative" << std::endl;
        throw UniformCommunicateError(msg.str());
      }
      if (std::abs(u2) > 1.0000001)
      {
        std::ostringstream msg;

        msg << "  interval endparticles cannot be greater than " << 1 << std::endl;
        msg << "  endpoint provided: " << u2 << std::endl;
        throw UniformCommunicateError(msg.str());
      }
      if (is_int)
      {
        agr.du_int[interval]   = (u2 - u1) / ndom_i;
        agr.ndom_int[interval] = ndom_i;
      }
      else
      {
        agr.du_int[interval]   = du_i;
        agr.ndom_int[interval] = std::floor((u2 - u1) / du_i + .5);
        if (std::abs(u2 - u1 - du_i * agr.ndom_int[interval]) > utol)
        {
          std::ostringstream msg;

          msg << "  interval (" << u1 << "," << u2 << ") not divisible by du=" << du_i << std::endl;
          throw UniformCommunicateError(msg.str());
        }
      }
      u1 = u2;
    }
    else
    {
      has_paren_val = true;
      std::string paren_val{tokens[i].substr(1, tokens[i].length() - 2)};
      is_int = tokens[i].find(".") == std::string::npos;
      if (is_int)
      {
        ndom_i = string2Int<int>(paren_val);
        du_i   = -1.0;
      }
      else
      {
        ndom_i = 0;
        du_i   = string2Real<REAL>(paren_val);
      }
    }
  }
  // find the smallest domain width
  REAL du_min = 1.0;
  for (int i = 0; i < agr.du_int.size(); i++)
    du_min = std::min(du_min, agr.du_int[i]);
  agr.odu = 1.0 / du_min;
  // make sure it divides into all other domain widths
  for (int i = 0; i < agr.du_int.size(); i++)
  {
    agr.ndu_int[i] = floor(agr.du_int[i] / du_min + .5);
    if (std::abs(agr.du_int[i] - agr.ndu_int[i] * du_min) > utol)
    {
      std::ostringstream msg;
      msg << "interval " << i + 1 << " of axis is not divisible by smallest subinterval " << du_min;
      throw UniformCommunicateError(msg.str());
    }
  }
  // set up the interval map such that gmap[u/du]==domain index
  agr.gmap.resize(floor((agr.umax - agr.umin) * agr.odu + .5));
  int n  = 0;
  int nd = -1;
  for (int i = 0; i < agr.ndom_int.size(); i++)
    for (int j = 0; j < agr.ndom_int[i]; j++)
    {
      nd++;
      for (int k = 0; k < agr.ndu_int[i]; k++)
      {
        //app_log()<<"        accessing gmap "<<iaxis<<" "<<n<< std::endl;
        agr.gmap[n] = nd;
        n++;
      }
    }
  agr.dimensions = nd + 1;
  //end read in the grid contents
  //save interval width information
  int ndom_tot = 0;
  for (int i = 0; i < agr.ndom_int.size(); i++)
    ndom_tot += agr.ndom_int[i];
  agr.ndu_per_interval.resize(ndom_tot);
  int idom = 0;
  for (int i = 0; i < agr.ndom_int.size(); i++)
    for (int ii = 0; ii < agr.ndom_int[i]; ii++)
    {
      agr.ndu_per_interval[idom] = agr.ndu_int[i];
      idom++;
    }
  return agr;
}

parseGridInput< double >()

template AxisGrid< double > parseGridInput< double >

(

std::istringstream &

grid_input_stream

)

parseGridInput< float >()

template AxisGrid< float > parseGridInput< float >

(

std::istringstream &

grid_input_stream

)

ParticleSet::mw_accept_rejectMove< CoordsType::POS >()

template void qmcplusplus::ParticleSet::mw_accept_rejectMove< CoordsType::POS >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		Index_t	iat,
		const std::vector< bool > &	isAccepted,
		bool	forward_mode
	)

ParticleSet::mw_accept_rejectMove< CoordsType::POS_SPIN >()

template void qmcplusplus::ParticleSet::mw_accept_rejectMove< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		Index_t	iat,
		const std::vector< bool > &	isAccepted,
		bool	forward_mode
	)

ParticleSet::mw_makeMove< CoordsType::POS >()

template void qmcplusplus::ParticleSet::mw_makeMove< CoordsType::POS >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		Index_t	iat,
		const MCCoords< CoordsType::POS > &	displs
	)

ParticleSet::mw_makeMove< CoordsType::POS_SPIN >()

template void qmcplusplus::ParticleSet::mw_makeMove< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		Index_t	iat,
		const MCCoords< CoordsType::POS_SPIN > &	displs
	)

PETE_identity() [1/4]

MakeReturn<UnaryNode<OpIdentity, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::PETE_identity ( const Matrix< T1, C1 > &  l )

inline

Definition at line 55 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpIdentity, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T1, C1>>::make(l)));
}

PETE_identity() [2/4]

MakeReturn<UnaryNode<OpIdentity, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t> >::Expression_t qmcplusplus::PETE_identity ( const ParticleAttrib< T1 > &  l )

inline

Definition at line 61 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpIdentity, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(l)));
}

PETE_identity() [3/4]

MakeReturn<UnaryNode<OpIdentity, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::PETE_identity ( const Vector< T1, C1 > &  l )

inline

Definition at line 185 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpIdentity, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

PETE_identity() [4/4]

MakeReturn< UnaryNode< OpIdentity, typename CreateLeaf< Expression< T1 > >::Leaf_t > >::Expression_t PETE_identity ( const Expression< T1 > &  l )

inline

Definition at line 491 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpIdentity, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

peteCast() [1/4]

MakeReturn<UnaryNode<OpCast<T1>, typename CreateLeaf<Matrix<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::peteCast ( const T1 &  , const Matrix< T2, C2 > &  l  )

inline

Definition at line 62 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpCast<T1>, typename CreateLeaf<Matrix<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Matrix<T2, C2>>::make(l)));
}

peteCast() [2/4]

MakeReturn<UnaryNode<OpCast<T1>, typename CreateLeaf<ParticleAttrib<T2> >::Leaf_t> >::Expression_t qmcplusplus::peteCast ( const T1 &  , const ParticleAttrib< T2 > &  l  )

inline

Definition at line 69 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpCast<T1>, typename CreateLeaf<ParticleAttrib<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<ParticleAttrib<T2>>::make(l)));
}

peteCast() [3/4]

MakeReturn<UnaryNode<OpCast<T1>, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::peteCast ( const T1 &  , const Vector< T2, C2 > &  l  )

inline

Definition at line 200 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpCast<T1>, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T2, C2>>::make(l)));
}

peteCast() [4/4]

MakeReturn< UnaryNode< OpCast< T1 >, typename CreateLeaf< Expression< T2 > >::Leaf_t > >::Expression_t peteCast ( const T1 &  , const Expression< T2 > &  l  )

inline

Definition at line 498 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<OpCast<T1>, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T2>>::make(l)));
}

peteCombine() [1/3]

Combine1<A, Op, Tag>::Type_t qmcplusplus::peteCombine ( const A &  a, const Op &  op, const Tag &  t  )

inline

Definition at line 127 of file Combiners.h.

References Combine1< A, Op, Tag >::combine().

{
  return Combine1<A, Op, Tag>::combine(a, op, t);
}

peteCombine() [2/3]

Combine2<A, B, Op, Tag>::Type_t qmcplusplus::peteCombine ( const A &  a, const B &  b, const Op &  op, const Tag &  t  )

inline

Definition at line 133 of file Combiners.h.

{
  return Combine2<A, B, Op, Tag>::combine(a, b, op, t);
}

peteCombine() [3/3]

Combine3<A, B, C, Op, Tag>::Type_t qmcplusplus::peteCombine ( const A &  a, const B &  b, const C &  c, const Op &  op, const Tag &  t  )

inline

Definition at line 139 of file Combiners.h.

References Combine3< A, B, C, Op, Tag >::combine().

{
  return Combine3<A, B, C, Op, Tag>::combine(a, b, c, op, t);
}

phiBar()

RealType phiBar	(	const CuspCorrection &	cusp,
		RealType	r,
		OneMolecularOrbital &	phiMO
	)

Definition at line 364 of file CuspCorrectionConstruction.cpp.

References CuspCorrectionParameters::C, CuspCorrection::cparam, OneMolecularOrbital::phi(), CuspCorrectionParameters::Rc, and CuspCorrection::Rr().

Referenced by computeRadialPhiBar(), evaluateForPhi0Body(), getCurrentLocalEnergy(), and minimizeForPhiAtZero().

{
  if (r <= cusp.cparam.Rc)
    return cusp.cparam.C + cusp.Rr(r);
  else
    return phiMO.phi(r);
}

pivots()

std::vector<int, CUDAHostAllocator<int> > qmcplusplus::pivots	(	8	,
		-1.	0
	)

PosAoS2SoA()

void qmcplusplus::PosAoS2SoA	(	int	nrows,
		int	ncols,
		const T *restrict	iptr,
		int	lda,
		T *restrict	out,
		int	ldb
	)

General conversion function from AoS[nrows][ncols] to SoA[ncols][ldb].

Parameters

nrows	the first dimension
ncols	the second dimension
iptr	input pointer
lda	stride of iptr
out	output pointer
lda	strided of out

Modeled after blas/lapack for lda/ldb

Definition at line 106 of file PosTransformer.h.

Referenced by VectorSoaContainer< ST, 5 >::copyIn().

{
  T* restrict x = out;
  T* restrict y = out + ldb;
  T* restrict z = out + 2 * ldb;
#if !defined(__ibmxl__)
#pragma omp simd aligned(x, y, z: QMC_SIMD_ALIGNMENT)
#endif
  for (int i = 0; i < nrows; ++i)
  {
    x[i] = iptr[i * ncols];     //x[i]=in[i][0];
    y[i] = iptr[i * ncols + 1]; //y[i]=in[i][1];
    z[i] = iptr[i * ncols + 2]; //z[i]=in[i][2];
  }
}

PosSoA2AoS()

void qmcplusplus::PosSoA2AoS	(	int	nrows,
		int	ncols,
		const T *restrict	iptr,
		int	lda,
		T *restrict	out,
		int	ldb
	)

General conversion function from SoA[ncols][ldb] to AoS[nrows][ncols].

Parameters

nrows	the first dimension
ncols	the second dimension
iptr	input pointer
lda	stride of iptr
out	output pointer
lda	strided of out

Modeled after blas/lapack for lda/ldb

Definition at line 133 of file PosTransformer.h.

References lda.

Referenced by VectorSoaContainer< ST, 5 >::copyOut().

{
  const T* restrict x = iptr;
  const T* restrict y = iptr + lda;
  const T* restrict z = iptr + 2 * lda;
#if !defined(__ibmxl__)
#pragma omp simd aligned(x, y, z: QMC_SIMD_ALIGNMENT)
#endif
  for (int i = 0; i < nrows; ++i)
  {
    out[i * ldb]     = x[i]; //out[i][0]=x[i];
    out[i * ldb + 1] = y[i]; //out[i][1]=y[i];
    out[i * ldb + 2] = z[i]; //out[i][2]=z[i];
  }
}

pow() [1/9]

int qmcplusplus::pow ( int  i, int  n  )

inline

return i^n

std::pow(int,int) is not standard

Definition at line 74 of file math.hpp.

References n.

{ return static_cast<int>(std::pow(static_cast<double>(i), n)); }

pow() [2/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::pow ( const Vector< T1, C1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 316 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by GaussianCombo< T >::addGaussian(), BackflowBuilder::addRPA(), LRRPAHandlerTemp< Func, BreakupBasis >::Breakup(), RPAJastrow::buildOrbital(), LPQHISRCoulombBasis::c(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::CartesianTensor(), SimpleFixedNodeBranch::collect(), ACForce::compute_regularizer_f(), QMCCostFunction::correlatedSampling(), QMCCostFunctionBatched::correlatedSampling(), RadialJastrowBuilder::createJ1(), LPQHISRCoulombBasis::dc_dk(), SpaceWarpTransformation::df(), GaussianTimesRN< T >::BasicGaussian::df(), GenericSTO< T >::df(), RadialSTO< T >::df(), LPQHISRCoulombBasis::dh_dr(), LPQHISRCoulombBasis::Eminus_dG(), ForceCeperley::evaluate(), GaussianTimesRN< T >::BasicGaussian::evaluate(), UserFunctor< T >::evaluate(), GenericSTO< T >::evaluate(), RadialSTO< T >::evaluate(), ExampleHeComponent::evaluateDerivatives(), UserFunctor< T >::evaluateDerivatives(), qmcplusplus::ewaldref::ewaldSum(), SpaceWarpTransformation::f(), GaussianTimesRN< T >::BasicGaussian::f(), GenericSTO< T >::f(), RadialSTO< T >::f(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::fillFk(), LRRPAHandlerTemp< Func, BreakupBasis >::fillFk(), ForceChiesaPBCAA::g_filter(), GaussianCombo< T >::GaussianCombo(), HEGGrid< T >::getCellLength(), qmcplusplus::ewaldref::getKappaEwald(), qmcplusplus::ewaldref::getKappaMadelung(), HEGGrid< T >::getNC(), QMCCostFunction::GradCost(), QMCCostFunctionBatched::GradCost(), LPQHISRCoulombBasis::h(), LPQHISRCoulombBasis::hintr2(), LogGrid::Init(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRRPAHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRHandlerTemp< Func, BreakupBasis >::InitBreakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::InitBreakup(), QMCFiniteSize::initialize(), ForceCeperley::InitMatrix(), ForceChiesaPBCAA::InitMatrix(), ForceBase::initVarReduction(), LogGrid::LogGrid(), qmcplusplus::ewaldref::madelungSum(), MomentumDistribution::MomentumDistribution(), DensityMatrices1B::normalize(), OneBodyDensityMatrices::normalizeBasis(), OneBodyDensityMatrices::OneBodyDensityMatrices(), STONorm< T >::operator()(), FnPow::operator()(), GaussianCombo< T >::putBasisGroupH5(), MomentumEstimator::putSpecial(), YukawaBreakup< T >::reset(), DerivRPABreakup< T >::reset(), RPABreakup< T >::reset(), DerivYukawaBreakup< T >::reset(), EPRPABreakup< T >::reset(), derivEPRPABreakup< T >::reset(), RPABFeeBreakup< T >::reset(), LPQHISRCoulombBasis::rh(), PairCorrEstimator::set_norm_factor(), DensityMatrices1B::set_state(), SoaCartesianTensor< T >::SoaCartesianTensor(), SoaSphericalTensor< ST >::SoaSphericalTensor(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::SphericalTensor(), TEST_CASE(), DensityMatrices1B::test_overlap(), OneBodyDensityMatricesTests< T >::testGenerateSamples(), SHOSetBuilder::update_basis_states(), DescentEngine::updateParameters(), DerivRPABreakup< T >::Xk(), RPABreakup< T >::Xk(), EPRPABreakup< T >::Xk(), derivEPRPABreakup< T >::Xk(), RPABFeeBreakup< T >::Xk(), and Ylm().

{
  typedef BinaryNode<FnPow, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

pow() [3/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::pow ( const Vector< T1, C1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 566 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnPow, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

pow() [4/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >:: Expression_t qmcplusplus::pow ( const Expression< T1 > &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 816 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnPow, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

pow() [5/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::pow ( const Vector< T1, C1 > &  l, const T2 &  r  )

inline

Definition at line 1044 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnPow, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l), CreateLeaf<T2>::make(r)));
}

pow() [6/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2> >::Leaf_t> >::Expression_t qmcplusplus::pow ( const T1 &  l, const Vector< T2, C2 > &  r  )

inline

Definition at line 1245 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnPow, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Vector<T2, C2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Vector<T2, C2>>::make(r)));
}

pow() [7/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >:: Expression_t qmcplusplus::pow ( const Expression< T1 > &  l, const Expression< T2 > &  r  )

inline

Definition at line 1663 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef BinaryNode<FnPow, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

pow() [8/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<Expression<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t> >::Expression_t qmcplusplus::pow ( const Expression< T1 > &  l, const T2 &  r  )

inline

Definition at line 1891 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnPow, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l), CreateLeaf<T2>::make(r)));
}

pow() [9/9]

MakeReturn< BinaryNode<FnPow, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2> >::Leaf_t> >::Expression_t qmcplusplus::pow ( const T1 &  l, const Expression< T2 > &  r  )

inline

Definition at line 2092 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = BinaryNode<FnPow, typename CreateLeaf<T1>::Leaf_t, typename CreateLeaf<Expression<T2>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<T1>::make(l), CreateLeaf<Expression<T2>>::make(r)));
}

print()

void print	(	OptimizableFunctorBase &	func,
		std::ostream &	os,
		double	extent = -1.0
	)

evaluates a functor (value and derivative) and dumps the quantities to output

Parameters

func	the functor for which the value and derivative is evaluated
os	the output stream to write the quantities to
extent	the functor is evaluated from [0, extent) unless extent < 0, in which case the functor is evaluated from [0, cutoff_radius)

Definition at line 17 of file OptimizableFunctorBase.cpp.

References OptimizableFunctorBase::cutoff_radius, OptimizableFunctorBase::df(), OptimizableFunctorBase::f(), and n.

Referenced by RadialJastrowBuilder::createJ1(), RadialJastrowBuilder::createJ2(), and operator<<().

{
  using real_type = OptimizableFunctorBase::real_type;
  int n           = 1000;
  real_type d     = extent == -1.0 ? func.cutoff_radius / n : extent / n;
  real_type r     = 0;
  real_type u, du;
  for (int i = 0; i < n; ++i)
  {
    u  = func.f(r);
    du = func.df(r);
    os << std::setw(22) << r << std::setw(22) << u << std::setw(22) << du << std::endl;
    r += d;
  }
}

print_mem()

void print_mem	(	const std::string &	title,
		std::ostream &	log
	)

Definition at line 30 of file MemoryUsage.cpp.

References freemem(), getCUDAdeviceFreeMem(), getCUDAdeviceMemAllocated(), getOMPdeviceMemAllocated(), getSYCLdeviceFreeMem(), getSYCLdeviceMemAllocated(), log(), and memusage().

Referenced by CSUpdateBase::initCSWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), main(), CloneManager::makeClones(), VMCBatched::process(), DMCBatched::process(), QMCMain::QMCMain(), VMCBatched::run(), DMCBatched::run(), and TEST_CASE().

{
  std::string line_separator;
  for (int i = 0; i < title.size() + 30; i++)
    line_separator += "=";
  log << line_separator << std::endl;
  log << "--- Memory usage report : " << title << " ---" << std::endl;
  log << line_separator << std::endl;
  log << std::right;
  log << "Available memory on node 0, free + buffers : " << std::setw(7) << (freemem() >> 20) << " MiB" << std::endl;
  log << "Memory footprint by rank 0 on node 0       : " << std::setw(7) << (memusage() >> 10) << " MiB" << std::endl;
#ifdef ENABLE_OFFLOAD
  log << "Device memory allocated via OpenMP offload : " << std::setw(7) << (getOMPdeviceMemAllocated() >> 20) << " MiB"
      << std::endl;
#endif
#ifdef ENABLE_CUDA
  log << "Device memory allocated via CUDA allocator : " << std::setw(7) << (getCUDAdeviceMemAllocated() >> 20)
      << " MiB" << std::endl;
  log << "Free memory on the default device          : " << std::setw(7) << (getCUDAdeviceFreeMem() >> 20) << " MiB"
      << std::endl;
#endif
#ifdef ENABLE_SYCL
  log << "Device memory allocated via SYCL allocator : " << std::setw(7) << (getSYCLdeviceMemAllocated() >> 20)
      << " MiB" << std::endl;
  log << "Free memory on the default device          : " << std::setw(7) << (getSYCLdeviceFreeMem() >> 20) << " MiB"
      << std::endl;
#endif
  log << line_separator << std::endl;
}

print_vector()

void qmcplusplus::print_vector

(

vector< int > &

out

)

Definition at line 25 of file test_partition.cpp.

{
  for (int i = 0; i < out.size(); i++)
  {
    std::cout << out[i] << " ";
  }
  std::cout << std::endl;
}

Product_ABt()

void qmcplusplus::Product_ABt ( const VectorSoaContainer< T, D > &  A, const Matrix< T, Alloc > &  B, VectorSoaContainer< T, D > &  C  )

inline

Find a better place for other user classes, Matrix should be padded as well.

Definition at line 193 of file LCAOrbitalSet.cpp.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, BLAS::gemm(), and BLAS::zone.

Referenced by LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateGradSourceRow(), LCAOrbitalSet::evaluateVGH(), LCAOrbitalSet::evaluateVGHGH(), and LCAOrbitalSet::evaluateVGL().

{
  constexpr char transa = 't';
  constexpr char transb = 'n';
  constexpr T zone(1);
  constexpr T zero(0);
  BLAS::gemm(transa, transb, B.rows(), D, B.cols(), zone, B.data(), B.cols(), A.data(), A.capacity(), zero, C.data(),
             C.capacity());
}

PSdispatcher::flex_accept_rejectMove< CoordsType::POS >()

template void qmcplusplus::PSdispatcher::flex_accept_rejectMove< CoordsType::POS >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		const std::vector< bool > &	isAccepted,
		bool	forward_mode
	)		const

PSdispatcher::flex_accept_rejectMove< CoordsType::POS_SPIN >()

template void qmcplusplus::PSdispatcher::flex_accept_rejectMove< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		const std::vector< bool > &	isAccepted,
		bool	forward_mode
	)		const

PSdispatcher::flex_makeMove< CoordsType::POS >()

template void qmcplusplus::PSdispatcher::flex_makeMove< CoordsType::POS >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		const MCCoords< CoordsType::POS > &	displs
	)		const

PSdispatcher::flex_makeMove< CoordsType::POS_SPIN >()

template void qmcplusplus::PSdispatcher::flex_makeMove< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		const MCCoords< CoordsType::POS_SPIN > &	displs
	)		const

put2box() [1/2]

void qmcplusplus::put2box ( ParticleAttrib< TinyVector< T, D >> &  inout )

inline

inout[i]=inout[i]-floor(inout[i])

See CPU/SIMD/vmath.h and should be specialized for vector libraries, e.g., INTEL vml, IBM massv

Definition at line 332 of file FastParticleOperators.h.

References qmcplusplus::simd::remainder().

Referenced by ParticleSet::convert2UnitInBox().

{
  simd::remainder(&(inout[0][0]), inout.size() * D);
}

put2box() [2/2]

void qmcplusplus::put2box ( const ParticleAttrib< TinyVector< T, D >> &  in, ParticleAttrib< TinyVector< T, D >> &  out  )

inline

out[i]=in[i]-floor(in[i])

Definition at line 340 of file FastParticleOperators.h.

References qmcplusplus::simd::remainder().

{
  simd::remainder(&(in[0][0]), &(out[0][0]), in.size() * D);
}

putContent2()

bool qmcplusplus::putContent2 ( std::vector< T > &  a, xmlNodePtr  cur  )

inline

Definition at line 23 of file kSpaceJastrowBuilder.cpp.

Referenced by kSpaceJastrowBuilder::buildComponent().

{
  std::istringstream stream(XMLNodeString{cur});
  T temp;
  a.clear();
  while (!stream.eof())
  {
    stream >> temp;
    if (stream.fail() || stream.bad())
      break;
    else
      a.push_back(temp);
  }
  return a.size() > 0;
}

QMCWFOptLinearFactoryNew()

std::unique_ptr< QMCFixedSampleLinearOptimizeBatched > QMCWFOptLinearFactoryNew	(	xmlNodePtr	cur,
		const ProjectData &	project_data,
		const std::optional< EstimatorManagerInput > &	global_emi,
		WalkerConfigurations &	wc,
		MCPopulation &&	pop,
		SampleStack &	samples,
		Communicate *	comm
	)

Definition at line 10 of file QMCWFOptFactoryNew.cpp.

References app_summary(), comm, qmcplusplus::Units::charge::e, VMCDriverInput::readXML(), and QMCDriverInput::readXML().

Referenced by QMCDriverFactory::createQMCDriver().

{
  app_summary() << "\n========================================"
                   "\n  Reading WFOpt driver XML input section"
                   "\n========================================"
                << std::endl;

  QMCDriverInput qmcdriver_input;
  VMCDriverInput vmcdriver_input;
  try
  {
    qmcdriver_input.readXML(cur);
    vmcdriver_input.readXML(cur);
  }
  catch (const std::exception& e)
  {
    throw UniformCommunicateError(e.what());
  }

  auto opt = std::make_unique<QMCFixedSampleLinearOptimizeBatched>(project_data, std::move(qmcdriver_input), global_emi,
                                                                   std::move(vmcdriver_input), wc, std::move(pop),
                                                                   samples, comm);
  return opt;
}

randomize()

void qmcplusplus::randomize ( ParticleAttrib< TinyVector< T, D >> &  displ, T  fac  )

inline

Definition at line 1369 of file WaveFunctionTester.cpp.

References assignUniformRand(), and Random.

Referenced by WaveFunctionTester::runRatioV().

{
  T* rv = &(displ[0][0]);
  assignUniformRand(rv, displ.size() * D, Random);
  for (int i = 0; i < displ.size() * D; ++i)
    rv[i] = fac * (rv[i] - 0.5);
}

randomUpdateAccumulate()

void qmcplusplus::randomUpdateAccumulate	(	testing::RandomForTest< QMCT::RealType > &	rft,
		UPtrVector< OperatorEstBase > &	crowd_sdns
	)

Definition at line 89 of file test_SpinDensityNew.cpp.

References SpinDensityNew::accumulate(), QMCTraits::DIM, RandomForTest< VT >::fillVecRng(), pset, and qmcplusplus::hdf::walkers.

{
  const SimulationCell simulation_cell;
  for (auto& uptr_crowd_sdn : crowd_sdns)
  {
    std::vector<OperatorEstBase::MCPWalker> walkers;
    int nwalkers = 4;
    for (int iw = 0; iw < nwalkers; ++iw)
      walkers.emplace_back(2);

    std::vector<ParticleSet> psets;

    SpinDensityNew& crowd_sdn = dynamic_cast<SpinDensityNew&>(*(uptr_crowd_sdn));

    std::vector<QMCT::RealType> rng_reals(nwalkers * QMCT::DIM * 2);
    rft.fillVecRng(rng_reals);
    auto it_rng_reals = rng_reals.begin();
    for (int iw = 0; iw < nwalkers; ++iw)
    {
      psets.emplace_back(simulation_cell);
      ParticleSet& pset = psets.back();
      pset.create({2});
      pset.R[0] = ParticleSet::PosType(*it_rng_reals++, *it_rng_reals++, *it_rng_reals++);
      pset.R[1] = ParticleSet::PosType(*it_rng_reals++, *it_rng_reals++, *it_rng_reals++);
    }

    std::vector<TrialWaveFunction> wfns;
    std::vector<QMCHamiltonian> hams;
    auto ref_walkers = makeRefVector<OperatorEstBase::MCPWalker>(walkers);
    auto ref_psets   = makeRefVector<ParticleSet>(psets);
    auto ref_wfns    = makeRefVector<TrialWaveFunction>(wfns);
    auto ref_hams    = makeRefVector<QMCHamiltonian>(hams);

    FakeRandom<OHMMS_PRECISION_FULL> rng;

    crowd_sdn.accumulate(ref_walkers, ref_psets, ref_wfns, ref_hams, rng);
  }
}

readCuspInfo()

bool readCuspInfo	(	const std::string &	cuspInfoFile,
		const std::string &	objectName,
		int	OrbitalSetSize,
		Matrix< CuspCorrectionParameters > &	info
	)

Read cusp correction parameters from XML file.

Definition at line 30 of file CuspCorrectionConstruction.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, app_log(), getNodeName(), Libxml2Document::getRoot(), Libxml2Document::parse(), OhmmsAttributeSet::put(), and Matrix< T, Alloc >::rows().

Referenced by LCAOrbitalBuilder::createSPOSetFromXML(), and TEST_CASE().

{
  bool success = true;
  int ncenter  = info.rows();
  app_log() << "Reading cusp info from : " << cuspInfoFile << std::endl;
  Libxml2Document adoc;
  if (!adoc.parse(cuspInfoFile))
  {
    app_log() << "Could not find precomputed cusp data for spo set: " << objectName << std::endl;
    app_log() << "Recalculating data.\n";
    return false;
  }
  xmlNodePtr head = adoc.getRoot();
  head            = head->children;
  xmlNodePtr cur  = NULL, ctr;
  while (head != NULL)
  {
    std::string cname(getNodeName(head));
    if (cname == "sposet")
    {
      std::string name;
      OhmmsAttributeSet spoAttrib;
      spoAttrib.add(name, "name");
      spoAttrib.put(head);
      if (name == objectName)
      {
        cur = head;
        break;
      }
    }
    head = head->next;
  }
  if (cur == NULL)
  {
    app_log() << "Could not find precomputed cusp data for spo set: " << objectName << std::endl;
    app_log() << "Recalculating data.\n";
    return false;
  }
  else
  {
    app_log() << "Found precomputed cusp data for spo set: " << objectName << std::endl;
  }
  cur = cur->children;
  while (cur != NULL)
  {
    std::string cname(getNodeName(cur));
    if (cname == "center")
    {
      int num = -1;
      OhmmsAttributeSet Attrib;
      Attrib.add(num, "num");
      Attrib.put(cur);
      if (num < 0 || num >= ncenter)
      {
        APP_ABORT("Error with cusp info xml block. incorrect center number. \n");
      }
      ctr = cur->children;
      while (ctr != NULL)
      {
        std::string cname(getNodeName(ctr));
        if (cname == "orbital")
        {
          int orb = -1;
          OhmmsAttributeSet orbAttrib;
          QMCTraits::RealType a1(0.0), a2, a3, a4, a5, a6, a7, a8, a9;
          orbAttrib.add(orb, "num");
          orbAttrib.add(a1, "redo");
          orbAttrib.add(a2, "C");
          orbAttrib.add(a3, "sg");
          orbAttrib.add(a4, "rc");
          orbAttrib.add(a5, "a1");
          orbAttrib.add(a6, "a2");
          orbAttrib.add(a7, "a3");
          orbAttrib.add(a8, "a4");
          orbAttrib.add(a9, "a5");
          orbAttrib.put(ctr);
          if (orb < OrbitalSetSize)
          {
            info(num, orb).redo     = a1;
            info(num, orb).C        = a2;
            info(num, orb).sg       = a3;
            info(num, orb).Rc       = a4;
            info(num, orb).alpha[0] = a5;
            info(num, orb).alpha[1] = a6;
            info(num, orb).alpha[2] = a7;
            info(num, orb).alpha[3] = a8;
            info(num, orb).alpha[4] = a9;
          }
        }
        ctr = ctr->next;
      }
    }
    cur = cur->next;
  }
  return success;
}

readNameTypeLikeLegacy()

void qmcplusplus::readNameTypeLikeLegacy	(	InputSection &	input_section_,
		std::string &	name,
		std::string &	type
	)

make input class state consistent with legacy ignoring the distinction between the name and type of estimator for scalar estimators.

Parameters

[in]	input_section_	naming here is to allow reuse of LAMBDA_setIfInInput macro
[in,out]	name	output param but assumed to be unset
[in,out]	type	output param but assumed to be unset

Definition at line 26 of file ScalarEstimatorInputs.cpp.

References LAMBDA_setIfInInput.

Referenced by CSLocalEnergyInput::CSLocalEnergyInput(), LocalEnergyInput::LocalEnergyInput(), and RMCLocalEnergyInput::RMCLocalEnergyInput().

{
  auto setIfInInput = LAMBDA_setIfInInput;
  setIfInInput(type, "type");
  setIfInInput(name, "name");
  if (name.empty())
    name = type;
  if (type.empty())
    type = name;
}

real() [1/4]

float qmcplusplus::real ( const float &  c )

inline

real part of a scalar. Cannot be replaced by std::real due to AFQMC specific needs.

Definition at line 86 of file complex_help.hpp.

Referenced by accum_sample(), SelfHealingOverlap::accumulate(), OTCDot< T1, T2, D >::apply(), OTCDot_CC< T1, T2, D >::apply(), OTAssign< TinyVector< T1, 3 >, TinyVector< std::complex< T2 >, 3 >, OP >::apply(), Quadrature3D< T >::CheckQuadratureRule(), DensityMatrices1B::compare(), MPC::compute_g_G(), compute_norm(), Copy(), kSpaceJastrow::evalGrad(), SelfHealingOverlapLegacy::evaluate(), PWRealOrbitalSet::evaluate(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), PWRealOrbitalSet::evaluate_notranspose(), BareKineticEnergy::evaluate_sp(), DiracDeterminantWithBackflow::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), OneBodyDensityMatrices::evaluateMatrix(), kSpaceJastrow::evaluateRatiosAlltoOne(), PWRealOrbitalSet::evaluateValue(), PWRealOrbitalSet::evaluateVGL(), ComplexExpFitClass< M >::Fit(), ComplexExpFitClass< M >::FitCusp(), fix_phase_rotate(), MPC::init_spline(), MomentumDistribution::MomentumDistribution(), BareKineticEnergy::mw_evaluatePerParticle(), DensityMatrices1B::normalize(), OneBodyDensityMatrices::normalizeBasis(), kSpaceJastrow::ratio(), kSpaceJastrow::ratioGrad(), WaveFunctionTester::runZeroVarianceTest(), TEST_CASE(), SHOSet::test_derivatives(), DiracDeterminantWithBackflow::testDerivFjj(), DiracDeterminantWithBackflow::testGGG(), and OrbitalImages::write_orbital_xsf().

{ return c; }

real() [2/4]

double qmcplusplus::real ( const double &  c )

inline

Definition at line 87 of file complex_help.hpp.

{ return c; }

real() [3/4]

float qmcplusplus::real ( const std::complex< float > &  c )

inline

Definition at line 88 of file complex_help.hpp.

{ return c.real(); }

real() [4/4]

double qmcplusplus::real ( const std::complex< double > &  c )

inline

Definition at line 89 of file complex_help.hpp.

{ return c.real(); }

real2string()

std::string qmcplusplus::real2string ( const double &  r )

inline

Definition at line 126 of file string_utils.h.

{
  std::stringstream ss;
  ss << r;
  return ss.str();
}

removeSTypeOrbitals()

void removeSTypeOrbitals	(	const std::vector< bool > &	corrCenter,
		LCAOrbitalSet &	Phi
	)

Remove S atomic orbitals from all molecular orbitals on all centers.

Definition at line 256 of file CuspCorrectionConstruction.cpp.

References LCAOrbitalSet::C, LCAOrbitalSet::getBasisSetSize(), SPOSet::getOrbitalSetSize(), and LCAOrbitalSet::myBasisSet.

Referenced by applyCuspCorrection(), and TEST_CASE().

{
  using RealType = QMCTraits::RealType;

  std::vector<bool> is_s_orbital(Phi.myBasisSet->BasisSetSize, false);

  Phi.myBasisSet->queryOrbitalsForSType(corrCenter, is_s_orbital);

  int nOrbs = Phi.getOrbitalSetSize();
  int bss   = Phi.getBasisSetSize();

  for (int i = 0; i < bss; i++)
  {
    if (is_s_orbital[i])
    {
      auto& cref(*(Phi.C));
      for (int k = 0; k < nOrbs; k++)
        cref(k, i) = 0.0;
    }
  }
}

REQUIRE() [1/6]

qmcplusplus::REQUIRE

(

std::filesystem::exists(filename)

)

Referenced by check_force_copy(), check_matrix(), complex_test_case(), create_CN_Hamiltonian(), create_CN_particlesets(), qmcplusplus::testing::createEstimatorManagerNewGlobalInputXML(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), qmcplusplus::testing::createEstimatorManagerNewVMCInputXML(), doSOECPotentialTest(), double_test_case(), MinTest::find_bracket(), MinTest::find_bracket_bound(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalWaveFunctionPool::make_O2_spinor(), MinimalWaveFunctionPool::make_O2_spinor_J12(), parse_electron_ion_pbc_z(), parse_pbc_fcc_lattice(), parse_pbc_lattice(), setup_He_wavefunction(), setupParticleSetPool(), setupParticleSetPoolBe(), test_C_diamond(), test_cartesian_ao(), optimize::TEST_CASE(), TEST_CASE(), TEST_CASE(), test_diamond_2x1x1_xml_input(), test_dirac_ao(), test_EtOH_mw(), test_HCN(), test_hcpBe_rotation(), test_He(), test_He_mw(), test_He_sto3g_xml_input(), test_J1_spline(), test_J3_polynomial3D(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), test_lcao_spinor(), test_lcao_spinor_excited(), test_lcao_spinor_ion_derivs(), test_LiH_msd(), test_LiH_msd_xml_input(), test_LiH_msd_xml_input_with_positron(), test_Ne(), test_real_accumulator_basic(), test_spline_bounds(), test_tiny_vector(), OneBodyDensityMatricesTests< T >::testRegisterAndWrite(), and testTrialWaveFunction_diamondC_2x1x1().

REQUIRE() [2/6]

qmcplusplus::REQUIRE

(

std::filesystem::remove(filename)

)

REQUIRE() [3/6]

REQUIRE

(

okay

)

REQUIRE() [4/6]

REQUIRE

(

clone !

= nullptr

)

REQUIRE() [5/6]

REQUIRE

(

clone.get() !

= &original

)

REQUIRE() [6/6]

REQUIRE

(

dynamic_cast< decltype(&original)>(clone.get()) !

= nullptr

)

reset_string_output()

void qmcplusplus::reset_string_output

(

)

Definition at line 25 of file test_output_manager.cpp.

References app_out, debug_out, err_out, and summary_out.

Referenced by init_string_output(), and TEST_CASE().

{
  summary_out.str("");
  app_out.str("");
  err_out.str("");
  debug_out.str("");
}

saveCusp()

void saveCusp	(	const std::string &	filename,
		const Matrix< CuspCorrectionParameters > &	info,
		const std::string &	id
	)

save cusp correction info to a file.

Definition at line 130 of file CuspCorrectionConstruction.cpp.

References app_log(), qmcplusplus::Units::charge::C, Matrix< T, Alloc >::cols(), doc, and Matrix< T, Alloc >::rows().

Referenced by LCAOrbitalBuilder::createSPOSetFromXML().

{
  const int num_centers      = info.rows();
  const int orbital_set_size = info.cols();
  xmlDocPtr doc              = xmlNewDoc((const xmlChar*)"1.0");
  xmlNodePtr cuspRoot        = xmlNewNode(NULL, BAD_CAST "qmcsystem");
  xmlNodePtr spo             = xmlNewNode(NULL, (const xmlChar*)"sposet");
  xmlNewProp(spo, (const xmlChar*)"name", (const xmlChar*)id.c_str());
  xmlAddChild(cuspRoot, spo);
  xmlDocSetRootElement(doc, cuspRoot);

  for (int center_idx = 0; center_idx < num_centers; center_idx++)
  {
    xmlNodePtr ctr = xmlNewNode(NULL, (const xmlChar*)"center");
    std::ostringstream num;
    num << center_idx;
    xmlNewProp(ctr, (const xmlChar*)"num", (const xmlChar*)num.str().c_str());

    for (int mo_idx = 0; mo_idx < orbital_set_size; mo_idx++)
    {
      std::ostringstream num0, C, sg, rc, a1, a2, a3, a4, a5;
      xmlNodePtr orb = xmlNewNode(NULL, (const xmlChar*)"orbital");
      num0 << mo_idx;
      xmlNewProp(orb, (const xmlChar*)"num", (const xmlChar*)num0.str().c_str());


      C.setf(std::ios::scientific, std::ios::floatfield);
      C.precision(14);
      C << info(center_idx, mo_idx).C;
      sg.setf(std::ios::scientific, std::ios::floatfield);
      sg.precision(14);
      sg << info(center_idx, mo_idx).sg;
      rc.setf(std::ios::scientific, std::ios::floatfield);
      rc.precision(14);
      rc << info(center_idx, mo_idx).Rc;
      a1.setf(std::ios::scientific, std::ios::floatfield);
      a1.precision(14);
      a1 << info(center_idx, mo_idx).alpha[0];
      a2.setf(std::ios::scientific, std::ios::floatfield);
      a2.precision(14);
      a2 << info(center_idx, mo_idx).alpha[1];
      a3.setf(std::ios::scientific, std::ios::floatfield);
      a3.precision(14);
      a3 << info(center_idx, mo_idx).alpha[2];
      a4.setf(std::ios::scientific, std::ios::floatfield);
      a4.precision(14);
      a4 << info(center_idx, mo_idx).alpha[3];
      a5.setf(std::ios::scientific, std::ios::floatfield);
      a5.precision(14);
      a5 << info(center_idx, mo_idx).alpha[4];
      xmlNewProp(orb, (const xmlChar*)"C", (const xmlChar*)C.str().c_str());
      xmlNewProp(orb, (const xmlChar*)"sg", (const xmlChar*)sg.str().c_str());
      xmlNewProp(orb, (const xmlChar*)"rc", (const xmlChar*)rc.str().c_str());
      xmlNewProp(orb, (const xmlChar*)"a1", (const xmlChar*)a1.str().c_str());
      xmlNewProp(orb, (const xmlChar*)"a2", (const xmlChar*)a2.str().c_str());
      xmlNewProp(orb, (const xmlChar*)"a3", (const xmlChar*)a3.str().c_str());
      xmlNewProp(orb, (const xmlChar*)"a4", (const xmlChar*)a4.str().c_str());
      xmlNewProp(orb, (const xmlChar*)"a5", (const xmlChar*)a5.str().c_str());
      xmlAddChild(ctr, orb);
    }
    xmlAddChild(spo, ctr);
  }

  app_log() << "Saving resulting cusp Info xml block to: " << filename << std::endl;
  xmlSaveFormatFile(filename.c_str(), doc, 1);
  xmlFreeDoc(doc);
}

sdi()

SpinDensityInput qmcplusplus::sdi

(

node

)

set_num_calls()

void qmcplusplus::set_num_calls	(	TimerType< CLOCK > *	timer,
		long	num_calls_input
	)

Definition at line 32 of file test_timer.cpp.

References TimerType< CLOCK >::num_calls.

Referenced by TEST_CASE().

{
  timer->num_calls = num_calls_input;
}

set_total_time()

void qmcplusplus::set_total_time	(	TimerType< CLOCK > *	timer,
		double	total_time_input
	)

Definition at line 26 of file test_timer.cpp.

References TimerType< CLOCK >::total_time.

Referenced by TEST_CASE().

{
  timer->total_time = total_time_input;
}

setScaledDrift() [1/3]

void qmcplusplus::setScaledDrift ( T  tau, const ParticleAttrib< TinyVector< TG, D >> &  qf, ParticleAttrib< TinyVector< T, D >> &  drift  )

inline

da = scaled(tau)*ga

Parameters

tau	time step
qf	real quantum forces
drift	drift

Definition at line 166 of file DriftOperators.h.

References getDriftScale(), and qmcplusplus::Units::time::s.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), and RMCUpdateAllWithDrift::advanceWalkersVMC().

{
  T s = getDriftScale(tau, qf);
  PAOps<T, D, TG>::scale(s, qf, drift);
}

setScaledDrift() [2/3]

void qmcplusplus::setScaledDrift ( T  tau, ParticleAttrib< TinyVector< T, D >> &  drift  )

inline

da = scaled(tau)*ga

Parameters

tau	time step
qf	real quantum forces
drift	drift

Definition at line 178 of file DriftOperators.h.

References getDriftScale(), and qmcplusplus::Units::time::s.

{
  T s = getDriftScale(tau, drift);
  drift *= s;
}

setScaledDrift() [3/3]

void qmcplusplus::setScaledDrift ( T  tau, const ParticleAttrib< TinyVector< std::complex< TG >, D >> &  qf, ParticleAttrib< TinyVector< T, D >> &  drift  )

inline

da = scaled(tau)*ga

Parameters

tau	time step
qf	complex quantum forces
drift	drift

Definition at line 191 of file DriftOperators.h.

References convertToReal(), getDriftScale(), and qmcplusplus::Units::time::s.

{
  for (int iat = 0; iat < qf.size(); ++iat)
    convertToReal(qf[iat], drift[iat]);

  T s = getDriftScale(tau, drift);
  drift *= s;
}

setScaledDriftPbyPandNodeCorr() [1/2]

T qmcplusplus::setScaledDriftPbyPandNodeCorr ( T  tau, const ParticleAttrib< TinyVector< T1, D >> &  qf, ParticleAttrib< TinyVector< T, D >> &  drift  )

inline

scale drift

Parameters

tau_au	timestep au
qf	quantum forces
drift	scaled quantum forces
return	correction term

Assume, mass=1

Definition at line 86 of file DriftOperators.h.

References convertToReal(), dot(), norm(), and sqrt().

Referenced by DMCUpdateAllWithRejection::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), RMCUpdateAllWithDrift::advanceWalkersVMC(), QMCUpdateBase::getNodeCorrection(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), and TEST_CASE().

{
  T norm = 0.0, norm_scaled = 0.0, tau2 = tau * tau;
  for (int iat = 0; iat < qf.size(); ++iat)
  {
    convertToReal(qf[iat], drift[iat]);
    T vsq = dot(drift[iat], drift[iat]);
    T sc  = (vsq < std::numeric_limits<T>::epsilon()) ? tau : ((-1.0 + std::sqrt(1.0 + 2.0 * tau * vsq)) / vsq);
    norm_scaled += vsq * sc * sc;
    norm += vsq * tau2;
    drift[iat] *= sc;
  }
  return std::sqrt(norm_scaled / norm);
}

setScaledDriftPbyPandNodeCorr() [2/2]

T qmcplusplus::setScaledDriftPbyPandNodeCorr ( T  tau_au, const std::vector< T > &  massinv, const ParticleAttrib< TinyVector< T1, D >> &  qf, ParticleAttrib< TinyVector< T, D >> &  drift  )

inline

scale drift

Parameters

tau_au	timestep au
massinv	1/m per particle
qf	quantum forces, i.e. grad_psi_over_psi
drift	scaled importance-sampling drift
return	correction term

Fill the drift vector one particle at a time (pbyp).

The naive drift is tau/mass*|grad_psi_over_psi|, grad_psi_over_psi the log derivative of the guiding wavefunction; tau is timestep; mass is particle mass The naive drift diverges at a node and is large near a nucleus. Both cases may cause persistent configurations, because the reverse proposal probability is virtually zero.

The norm of the drift vector should be limited in two ways:

1. Umrigar: suppress drift divergence with a sclaing factor
2. Ceperley: limit max drift rate to diffusion rate -> set Umrigar "a" parameter The choice of drift vector does not affect VMC correctness so long as the proposal probabilities are correctly calculated. The choice of drift vector changes the DMC Green's function. BE CAREFUL!

T should be either float or double T1 may be real (float or double) or complex<float or double> D should be the number of spatial dimensions (int)

Definition at line 131 of file DriftOperators.h.

References convertToReal(), dot(), norm(), and sqrt().

{
  // Umrigar eq. (34) "a" parameter is set to 1.0
  T norm = 0.0, norm_scaled = 0.0; // variables to be accumulated
  for (int iat = 0; iat < massinv.size(); ++iat)
  {
    // !!!! assume timestep is scaled by mass
    T tau_over_mass = tau_au * massinv[iat];
    // save real part of wf log derivative in drift
    convertToReal(qf[iat], drift[iat]);
    T vsq = dot(drift[iat], drift[iat]);
    // calculate drift scalar "sc" of Umrigar, JCP 99, 2865 (1993); eq. (34) * tau
    // use naive drift if vsq may cause numerical instability in the denominator
    T sc = (vsq < std::numeric_limits<T>::epsilon()) ? tau_over_mass
                                                     : (-1.0 + std::sqrt(1.0 + 2.0 * tau_over_mass * vsq)) / vsq;
    drift[iat] *= sc;

    norm_scaled += vsq * sc * sc;
    norm += vsq * tau_over_mass * tau_over_mass;
  }
  return std::sqrt(norm_scaled / norm);
}

setSpeciesProperty()

void qmcplusplus::setSpeciesProperty	(	SpeciesSet &	tspecies,
		int	sid,
		xmlNodePtr	cur
	)

set the property of a SpeciesSet

Parameters

tspecies	SpeciesSet
sid	id of the species whose properties to be set

Need unit handlers but for now, everything is in AU: m_e=1.0, hartree and bohr and unit="au" Example to define C(arbon) <group name="C"> <parameter name="mass" unit="amu">12</parameter> <parameter name="charge">-6</parameter> </group> Note that unit="amu" is given for the mass. When mass is not given, they are set to the electron mass.

Definition at line 46 of file XMLParticleIO.cpp.

References OhmmsAttributeSet::add(), SpeciesSet::addAttribute(), qmcplusplus::Units::proton_mass, OhmmsAttributeSet::put(), and putContent().

Referenced by XMLParticleParser::readXML(), and XMLParticleParser::reset().

{
  const double proton_mass = 1822.888530063;
  cur                      = cur->xmlChildrenNode;
  while (cur != NULL)
  {
    std::string cname((const char*)cur->name);
    if (cname == "parameter")
    {
      std::string pname;
      std::string unit_name("au"); //hartree, bohr & me=1
      OhmmsAttributeSet pAttrib;
      pAttrib.add(pname, "name");
      pAttrib.add(unit_name, "unit");
      pAttrib.put(cur);
      if (pname.size())
      {
        int iproperty    = tspecies.addAttribute(pname);
        double ap        = 0.0;
        double unit_conv = 1.0;
        putContent(ap, cur);
        if (pname == "mass")
        {
          if (unit_name == "amu")
            unit_conv = proton_mass;
        }
        tspecies(iproperty, sid) = ap * unit_conv;
      }
    }
    cur = cur->next;
  }
}

setup_He_wavefunction()

std::unique_ptr<TrialWaveFunction> qmcplusplus::setup_He_wavefunction	(	Communicate *	c,
		ParticleSet &	elec,
		ParticleSet &	ions,
		const WaveFunctionFactory::PSetMap &	particle_set_map
	)

Definition at line 30 of file test_TrialWaveFunction_He.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), WaveFunctionFactory::buildTWF(), ParticleSet::create(), doc, Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), and ParticleSet::resetGroups().

Referenced by TEST_CASE().

{
  std::vector<int> agroup(2);
  int nelec = 2;
  agroup[0] = 1;
  agroup[1] = 1;
  elec.create(agroup);
  elec.R[0]            = {1.0, 2.0, 3.0};
  elec.R[1]            = {1.0, 2.1, 2.2};
  SpeciesSet& tspecies = elec.getSpeciesSet();
  int upIdx            = tspecies.addSpecies("u");
  int downIdx          = tspecies.addSpecies("d");
  int massIdx          = tspecies.addAttribute("mass");
  // Define the charge so the Jastrow cusp is set automatically
  int e_chargeIdx = tspecies.addAttribute("charge");
  // Mass is set oddly so the parameter derivative code is tested properly
  tspecies(massIdx, upIdx)       = 3.0;
  tspecies(massIdx, downIdx)     = 3.0;
  tspecies(e_chargeIdx, upIdx)   = -1.0;
  tspecies(e_chargeIdx, downIdx) = -1.0;
  elec.resetGroups();

  ions.create({1});
  ions.R[0]                   = {0.0, 0.0, 0.0};
  SpeciesSet& he_species      = ions.getSpeciesSet();
  int He_Idx                  = he_species.addSpecies("He");
  int chargeIdx               = he_species.addAttribute("charge");
  tspecies(chargeIdx, He_Idx) = 2.0;
  tspecies(massIdx, upIdx)    = 2.0;

  elec.addTable(ions);

  WaveFunctionFactory wff(elec, particle_set_map, c);

  const char* wavefunction_xml = R"(<wavefunction name="psi0" target="e">
     <jastrow name="Jee" type="Two-Body" function="pade">
      <correlation speciesA="u" speciesB="d">
        <var id="jud_b" name="B">0.8</var>
      </correlation>
     </jastrow>
     <determinantset type="MO" key="STO" transform="no" source="ion0">
      <basisset>
        <atomicBasisSet type="STO" elementType="He">
          <basisGroup rid="R0" n="1" l="0" m="0" type="Slater">
             <radfunc exponent="2.0"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
      <slaterdeterminant>
        <determinant id="updet" spin="1" size="1">
          <coefficient id="updetC" type="Array" size="1">
            1.0
          </coefficient>
        </determinant>
        <determinant id="downdet" spin="-1" size="1">
          <coefficient id="downdetC" type="Array" size="1">
            1.0
          </coefficient>
        </determinant>
      </slaterdeterminant>
      </determinantset>
    </wavefunction>)";


  Libxml2Document doc;
  bool okay = doc.parseFromString(wavefunction_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  RuntimeOptions runtime_options;
  auto twf_ptr = wff.buildTWF(root, runtime_options);

  REQUIRE(twf_ptr != nullptr);
  REQUIRE(twf_ptr->size() == 2);

  return twf_ptr;
}

setup_sfnb()

SetupSFNBranch qmcplusplus::setup_sfnb

(

pools.

comm

)

setupParticleSetPool()

void setupParticleSetPool

(

ParticleSetPool &

pp

)

Definition at line 36 of file test_RotatedSPOs_LCAO.cpp.

References doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), ParticleSetPool::put(), and REQUIRE().

Referenced by TEST_CASE().

{
  // See ParticleIO/tests/test_xml_io.cpp for particle parsing
  const char* particles = R"(<tmp>
  <particleset name="ion0" size="1">
    <group name="He">
      <parameter name="charge">2</parameter>
    </group>
    <attrib name="position" datatype="posArray">
      0.0 0.0 0.0
    </attrib>
  </particleset>

  <particleset name="e" random="no">
    <group name="u" size="1">
      <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
      1.0 2.0 3.0
    </attrib>
    </group>
    <group name="d" size="1">
      <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
      0.0 1.1 2.2
    </attrib>
    </group>
  </particleset>
</tmp>)";
  Libxml2Document doc;

  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr part_ion = xmlFirstElementChild(root);
  pp.put(part_ion);
  xmlNodePtr part_elec = xmlNextElementSibling(part_ion);
  pp.put(part_elec);
}

setupParticleSetPoolBe()

void qmcplusplus::setupParticleSetPoolBe

(

ParticleSetPool &

pp

)

Definition at line 78 of file test_RotatedSPOs_LCAO.cpp.

References doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), ParticleSetPool::put(), and REQUIRE().

Referenced by TEST_CASE().

{
  // See ParticleIO/tests/test_xml_io.cpp for particle parsing
  const char* particles = R"(<qmcsystem>
  <particleset name="ion0" size="1">
    <group name="Be">
      <parameter name="charge">4</parameter>
      <parameter name="valence">4</parameter>
      <parameter name="atomicnumber">4</parameter>
    </group>
    <attrib name="position" datatype="posArray">
  0.0000000000e+00  0.0000000000e+00  0.0000000000e+00
</attrib>
    <attrib name="ionid" datatype="stringArray">
 Be
</attrib>
  </particleset>

  <particleset name="e" random="no">
    <group name="u" size="2">
      <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
      0.7 2.0 3.0
      1.2 1.5 0.5
    </attrib>
    </group>
    <group name="d" size="2">
      <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
      1.5 1.6 1.5
      0.7 1.0 1.2
    </attrib>
    </group>
  </particleset>
</qmcsystem>)";

  Libxml2Document doc;

  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr part_ion = xmlFirstElementChild(root);
  pp.put(part_ion);
  xmlNodePtr part_elec = xmlNextElementSibling(part_ion);
  pp.put(part_elec);
}

setupRotationXML()

std::string qmcplusplus::setupRotationXML	(	const std::string &	rot_angle_up,
		const std::string &	rot_angle_down,
		const std::string &	coeff_up,
		const std::string &	coeff_down
	)

Definition at line 127 of file test_RotatedSPOs_LCAO.cpp.

Referenced by TEST_CASE().

{
  // Replace with std::format when minimum standard is switched to C++20

  const std::string wf_input1 = R"(<wavefunction target='e'>
    <sposet_collection type="MolecularOrbital">
      <!-- Use a single Slater Type Orbital (STO) for the basis. Cusp condition is correct. -->
      <basisset keyword="STO" transform="no">
        <atomicBasisSet type="STO" elementType="He" normalized="no">
          <basisGroup rid="R0" l="0" m="0" type="Slater">
             <radfunc n="1" exponent="2.0"/>
          </basisGroup>
          <basisGroup rid="R1" l="0" m="0" type="Slater">
             <radfunc n="2" exponent="1.0"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
     <rotated_sposet name="rot-spo-up">
       <sposet basisset="LCAOBSet" name="spo-up">)";

  // Opt vars for up determinant
  //       <opt_vars>0.1</opt_vars>
  const std::string opt_vars_start_tag("<opt_vars>");
  const std::string opt_vars_end_tag("</opt_vars>");

  std::string rot_angle_up_element = opt_vars_start_tag + rot_angle_up + opt_vars_end_tag + "\n";

  // Construct the coefficient matrix XML element for the up determinant
  //       <coefficient id="updetC" type="Array" size="2">
  //         1.0 0.0
  //         0.0 1.0
  //       </coefficient>
  const std::string wf_input_coeff_up_start = R"(<coefficient id="updetC" type="Array" size="2">)";

  const std::string wf_input_coeff_up_end("</coefficient>");

  std::string coeff_up_element = wf_input_coeff_up_start + coeff_up + wf_input_coeff_up_end;

  const std::string sposet_end = R"(</sposet>)";

  // Middle part of XML input block
  const std::string wf_input2 = R"(
      </rotated_sposet>
      <rotated_sposet name="rot-spo-down">
        <sposet basisset="LCAOBSet" name="spo-down">)";

  // Opt vars for down determinant
  //   <opt_vars>0.2</opt_vars>
  std::string rot_angle_down_element = opt_vars_start_tag + rot_angle_down + opt_vars_end_tag + "\n";

  // Construct the coefficient matrix XML element for the down determinant
  //       <coefficient id="downdetC" type="Array" size="2">
  //         1.0 0.0
  //         0.0 1.0
  //       </coefficient>
  const std::string wf_input_coeff_down_start = R"(<coefficient id="downdetC" type="Array" size="2">)";

  const std::string wf_input_coeff_down_end("</coefficient>");

  std::string coeff_down_element = wf_input_coeff_down_start + coeff_down + wf_input_coeff_down_end;

  const std::string wf_input3 = R"(
      </rotated_sposet>
    </sposet_collection>
    <determinantset type="MO" key="STO" transform="no" source="ion0">
      <slaterdeterminant>
        <determinant sposet="rot-spo-up"/>
        <determinant sposet="rot-spo-down"/>
      </slaterdeterminant>
    </determinantset>
   </wavefunction>)";


  // clang-format off
  std::string wf_input = std::string(wf_input1) + "\n" +
                         coeff_up_element + "\n" +
                         sposet_end + "\n" +
                         (rot_angle_up.empty() ? std::string() : rot_angle_up_element) +
                         wf_input2 + "\n" +
                         coeff_down_element + "\n" +
                         sposet_end + "\n" +
                         (rot_angle_down.empty() ? std::string() : rot_angle_down_element) +
                         std::string(wf_input3);
  // clang-format on

  return wf_input;
}

sin() [1/2]

MakeReturn<UnaryNode<FnSin, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::sin ( const Vector< T1, C1 > &  l )

inline

Definition at line 120 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by assignGaussRand(), QMCFiniteSize::build_spherical_grid(), LatticeAnalyzer< T, 2 >::calcSimulationCellRadius(), RadialJastrowBuilder::computeJ2uk(), J2KECorrection< RealType, FT >::computeKEcorr(), LPQHI_BasisClass::dEminus_dk(), LPQHI_BasisClass::dEplus_dk(), derivYlmSpherical(), LPQHIBasis::Eminus(), LPQHISRCoulombBasis::Eminus(), LPQHI_BasisClass::Eminus(), LPQHISRCoulombBasis::Eminus_dG(), LPQHIBasis::Eplus(), LPQHISRCoulombBasis::Eplus(), LPQHI_BasisClass::Eplus(), LPQHISRCoulombBasis::Eplus_dG(), SpinorSet::evaluate_notranspose(), SpinorSet::evaluate_notranspose_spin(), SpinorSet::evaluate_spin(), SpinorSet::evaluateDetSpinorRatios(), SpinorSet::evaluateGradSource(), SpinorSet::evaluateValue(), SpinorSet::evaluateVGL(), SpinorSet::evaluateVGL_spin(), generateRotationMatrix(), MagnetizationDensity::generateSpinIntegrand(), MPC::init_f_G(), SpaceGrid::initialize_rectilinear(), ChannelPotential::jl(), kSpaceJastrow::kSpaceJastrow(), SOECPComponent::matrixElementDecomposed(), SpinorSet::mw_evaluate_notranspose(), SpinorSet::mw_evaluateVGLandDetRatioGradsWithSpin(), SpinorSet::mw_evaluateVGLWithSpin(), FnSin::operator()(), Quadrature3D< T >::Quadrature3D(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runZeroVarianceTest(), sincos(), sMatrixElement(), SOECPComponent::sMatrixElements(), NESpaceGrid< REAL >::someMoreAxisGridStuff(), sph2cart(), kSpaceJastrow::StructureFactor(), TEST_CASE(), test_e2iphi(), YukawaBreakup< T >::Xk(), DerivYukawaBreakup< T >::Xk(), Ylm(), and Ylm().

{
  using Tree_t = UnaryNode<FnSin, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

sin() [2/2]

MakeReturn<UnaryNode<FnSin, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::sin ( const Expression< T1 > &  l )

inline

Definition at line 1467 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnSin, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

sincos()

void qmcplusplus::sincos ( T  a, T *restrict  s, T *restrict  c  )

inline

sincos function wrapper

Definition at line 62 of file math.hpp.

References cos(), qmcplusplus::Units::time::s, and sin().

Referenced by qmcplusplus::C2C::assign_v(), qmcplusplus::C2R::assign_v(), SplineC2R< ST >::assign_v(), SplineC2C< ST >::assign_v(), SplineC2COMPTarget< ST >::assign_v(), SplineC2ROMPTarget< ST >::assign_v(), SplineC2R< ST >::assign_vgh(), SplineC2C< ST >::assign_vgh(), SplineC2COMPTarget< ST >::assign_vgh(), SplineC2ROMPTarget< ST >::assign_vgh(), SplineC2R< ST >::assign_vghgh(), SplineC2C< ST >::assign_vghgh(), SplineC2COMPTarget< ST >::assign_vghgh(), SplineC2ROMPTarget< ST >::assign_vghgh(), qmcplusplus::C2C::assign_vgl(), qmcplusplus::C2R::assign_vgl(), SplineC2R< ST >::assign_vgl(), SplineC2C< ST >::assign_vgl(), SplineC2R< ST >::assign_vgl_from_l(), SplineC2C< ST >::assign_vgl_from_l(), SplineC2COMPTarget< ST >::assign_vgl_from_l(), SplineC2ROMPTarget< ST >::assign_vgl_from_l(), Gvectors< ST, LT >::calc_phase_shift(), compute_phase(), StructFact::computeRhok(), eval_e2iphi(), LCAOrbitalBuilder::EvalPeriodicImagePhaseFactors(), FreeOrbital::evaluate_notranspose(), Gvectors< ST, LT >::evaluate_psi_r(), SoaAtomicBasisSet< ROT, SH >::evaluateV(), FreeOrbital::evaluateValue(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), FreeOrbital::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), fix_phase_rotate(), fix_phase_rotate_c2r(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), SpinorSet::mw_evaluateVGLandDetRatioGradsWithSpin(), StructFact::mw_updateAllPart(), and smoothing().

{
  *s = std::sin(a);
  *c = std::cos(a);
}

sinh() [1/2]

MakeReturn<UnaryNode<FnHypSin, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::sinh ( const Vector< T1, C1 > &  l )

inline

Definition at line 128 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by FnHypSin::operator()().

{
  using Tree_t = UnaryNode<FnHypSin, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

sinh() [2/2]

MakeReturn<UnaryNode<FnHypSin, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::sinh ( const Expression< T1 > &  l )

inline

Definition at line 1475 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnHypSin, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

smoothing() [1/3]

T smoothing	(	smoothing_functions	func_id,
		T	x,
		T &	dx,
		T &	d2x
	)

1/2 - 1/2 tanh(alpha * (x - 1/2))

(1+cos(PI*(1-cos(PI*x))/2))/2

1-x

Definition at line 22 of file SmoothFunctions.cpp.

References BLAS::cone, COSCOS, LEKS2018, LINEAR, qmcplusplus::Units::time::s, sincos(), and tanh().

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::selectRegionAndComputeSmoothing().

{
  if (x < 0)
  {
    dx = d2x = T(0);
    return T(1);
  }
  else if (x >= 1)
  {
    dx = d2x = T(0);
    return T(0);
  }
  else if (func_id == smoothing_functions::LEKS2018)
  {
    /// 1/2 - 1/2 tanh(alpha * (x - 1/2))
    const T cone(1), chalf(0.5), alpha(2);
    const T tanh_x    = std::tanh((x - chalf) * alpha);
    const T dtanhx_dx = cone - tanh_x * tanh_x;

    dx  = -chalf * alpha * dtanhx_dx;
    d2x = alpha * alpha * tanh_x * dtanhx_dx;
    return chalf * (cone - tanh_x);
  }
  else if (func_id == smoothing_functions::COSCOS)
  {
    /// (1+cos(PI*(1-cos(PI*x))/2))/2
    const T chalf(0.5), cone(1), pihalf(M_PI * chalf), pipihalf(M_PI * M_PI * chalf);
    T s, c, scos, ccos;
    qmcplusplus::sincos(T(M_PI) * x, &s, &c);
    qmcplusplus::sincos(pihalf * (cone - c), &scos, &ccos);

    dx  = -chalf * pipihalf * scos * s;
    d2x = -pihalf * pipihalf * (ccos * pihalf * s * s + scos * c);
    return chalf * (cone + ccos);
  }
  else if (func_id == smoothing_functions::LINEAR)
  {
    /// 1-x
    dx  = T(-1);
    d2x = T(0);
    return T(1) - x;
  }
  else
    throw std::runtime_error("Unknown smooth function!");
}

smoothing() [2/3]

template float smoothing	(	smoothing_functions	func_id,
		float	x,
		float &	dx,
		float &	d2x
	)

smoothing() [3/3]

template double smoothing	(	smoothing_functions	func_id,
		double	x,
		double &	dx,
		double &	d2x
	)

sortByIndex()

bool qmcplusplus::sortByIndex	(	BandInfo	leftB,
		BandInfo	rightB
	)

Definition at line 30 of file EinsplineSetBuilderESHDF.fft.cpp.

References BandInfo::BandIndex, qmcplusplus::Units::charge::e, BandInfo::Energy, and BandInfo::TwistIndex.

Referenced by EinsplineSetBuilder::OccupyBands_ESHDF().

{
  if (leftB.BandIndex == rightB.BandIndex)
  {
    if ((leftB.Energy < rightB.Energy + 1e-6) && (leftB.Energy > rightB.Energy - 1e-6))
      return leftB.TwistIndex < rightB.TwistIndex;
    else
      return leftB.Energy < rightB.Energy;
  }
  else
    return (leftB.BandIndex < rightB.BandIndex);
};

species_set()

qmcplusplus::species_set	(	iattribute	,
		ispecies
	)

sphericalHarmonic()

std::complex<T> qmcplusplus::sphericalHarmonic ( const int  l, const int  m, const TinyVector< T, 3 > &  r  )

inline

wrapper for Ylm, which can take any normal position vector as an argument param[in] l angular momentum param[in] m magnetic quantum number param[in] r is a position vector.

This does not have to be normalized and is in the standard ordering [x,y,z]

Definition at line 141 of file Ylm.h.

References qmcplusplus::Units::distance::m, norm(), sqrt(), and Ylm().

Referenced by SOECPComponent::calculateProjector(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), and TEST_CASE().

{
  TinyVector<T, 3> unit;
  T norm  = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]);
  unit[0] = r[2] / norm;
  unit[1] = r[0] / norm;
  unit[2] = r[1] / norm;
  return Ylm(l, m, unit);
}

sphericalHarmonicGrad()

void qmcplusplus::sphericalHarmonicGrad ( const int  l, const int  m, const TinyVector< T, 3 > &  r, TinyVector< std::complex< T >, 3 > &  grad  )

inline

get cartesian derivatives of spherical Harmonics.

This takes a arbitrary position vector (x,y,z) and returns (d/dx, d/dy, d/dz)Ylm param[in] l angular momentum param[in] m magnetic quantum number param[in] r position vector. This does not have to be normalized and is in the standard ordering [x,y,z] param[out] grad (d/dx, d/dy, d/dz) of Ylm

Definition at line 158 of file Ylm.h.

References derivYlmSpherical(), qmcplusplus::Units::distance::m, norm(), and sqrt().

Referenced by TEST_CASE().

{
  TinyVector<T, 3> unit;
  T norm  = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]);
  unit[0] = r[2] / norm;
  unit[1] = r[0] / norm;
  unit[2] = r[1] / norm;
  std::complex<T> dth, dph;
  derivYlmSpherical(l, m, unit, dth, dph, false);

  T dth_dx = r[0] * r[2] / (norm * norm * std::sqrt(r[0] * r[0] + r[1] * r[1]));
  T dph_dx = -r[1] / (r[0] * r[0] + r[1] * r[1]);
  T dth_dy = r[1] * r[2] / (norm * norm * std::sqrt(r[0] * r[0] + r[1] * r[1]));
  T dph_dy = r[0] / (r[0] * r[0] + r[1] * r[1]);
  T dth_dz = -std::sqrt(r[0] * r[0] + r[1] * r[1]) / (norm * norm);
  T dph_dz = 0;

  grad[0] = dth * dth_dx + dph * dph_dx;
  grad[1] = dth * dth_dy + dph * dph_dy;
  grad[2] = dth * dth_dz + dph * dph_dz;
}

SpinDensityNew()

qmcplusplus::SpinDensityNew	(	std::move(sdi)	,
		species_set
	)

split() [1/2]

std::vector<std::string> qmcplusplus::split ( const std::string &  s )

inline

Definition at line 57 of file string_utils.h.

References qmcplusplus::Units::time::s, and whitespace().

Referenced by SpaceGrid::initialize_rectilinear(), ReferencePoints::put(), ReferencePointsInput::readRefPointsXML(), and TEST_CASE().

{
  std::vector<std::string> tokens;
  int i = 0;
  while (i < s.length())
  {
    while (i < s.length() && whitespace(s[i]))
      i++;
    int start = i;
    while (i < s.length() && !whitespace(s[i]))
      i++;
    int end = i;
    int len = end - start;
    if (len > 0)
      tokens.push_back(s.substr(start, len));
  }
  return tokens;
}

split() [2/2]

std::vector<std::string> qmcplusplus::split ( const std::string &  s, const std::string &  pattern  )

inline

Definition at line 77 of file string_utils.h.

References qmcplusplus::Units::time::s.

{
  int sloc = 0;
  int eloc;
  int plen = pattern.length();
  std::string ss;
  std::vector<std::string> tokens;
  //app_log() << "split got string:" << std::endl<<"'"<<s<<"'"<< std::endl;
  while (true)
  {
    eloc = s.find(pattern, sloc);
    if (eloc != std::string::npos)
    {
      ss = s.substr(sloc, eloc - sloc);
      if (ss != "")
      {
        //app_log()<<"  adding token: "<< std::endl;
        //app_log()<<"    '"<< ss <<"'" << std::endl;
        tokens.push_back(ss);
      }
      sloc = eloc + plen;
    }
    else
    {
      eloc = s.length();
      ss   = s.substr(sloc, eloc - sloc);
      if (ss != "")
      {
        //app_log()<<"  adding token: "<< std::endl;
        //app_log()<<"    '"<< ss <<"'" << std::endl;
        tokens.push_back(ss);
      }
      break;
    }
  }
  return tokens;
}

split_real_components_c2c()

void qmcplusplus::split_real_components_c2c ( const Array< std::complex< T >, 3 > &  in, Array< T1, 3 > &  out_r, Array< T1, 3 > &  out_i  )

inline

Split FFTs into real/imaginary components.

Parameters

in	ffts
out_r	real component
out_i	imaginary components

Definition at line 193 of file einspline_helper.hpp.

References Array< T, D, ALLOC >::data().

Referenced by OneSplineOrbData::fft_spline().

{
  const int nx = in.size(0);
  const int ny = in.size(1);
  const int nz = in.size(2);

#pragma omp parallel for
  for (size_t ix = 0; ix < nx; ++ix)
    for (size_t iy = 0; iy < ny; ++iy)
    {
      const size_t offset                    = ix * ny * nz + iy * nz;
      const std::complex<T>* restrict in_ptr = in.data() + offset;
      T1* restrict r_ptr                     = out_r.data() + offset;
      T1* restrict i_ptr                     = out_i.data() + offset;
      for (size_t iz = 0; iz < nz; ++iz)
      {
        r_ptr[iz] = static_cast<T1>(in_ptr[iz].real());
        i_ptr[iz] = static_cast<T1>(in_ptr[iz].imag());
      }
    }
}

splitPhiEta()

void splitPhiEta	(	int	center,
		const std::vector< bool > &	corrCenter,
		LCAOrbitalSet &	Phi,
		LCAOrbitalSet &	Eta
	)

Divide molecular orbital into atomic S-orbitals on this center (phi), and everything else (eta).

Definition at line 226 of file CuspCorrectionConstruction.cpp.

References LCAOrbitalSet::C, LCAOrbitalSet::getBasisSetSize(), SPOSet::getOrbitalSetSize(), and LCAOrbitalSet::myBasisSet.

Referenced by applyCuspCorrection(), generateCuspInfo(), and TEST_CASE().

{
  using RealType = QMCTraits::RealType;

  std::vector<bool> is_s_orbital(Phi.myBasisSet->BasisSetSize, false);
  std::vector<bool> correct_this_center(corrCenter.size(), false);
  correct_this_center[center] = corrCenter[center];

  Phi.myBasisSet->queryOrbitalsForSType(correct_this_center, is_s_orbital);

  int nOrbs = Phi.getOrbitalSetSize();
  int bss   = Phi.getBasisSetSize();

  for (int i = 0; i < bss; i++)
  {
    if (is_s_orbital[i])
    {
      auto& cref(*(Eta.C));
      for (int k = 0; k < nOrbs; k++)
        cref(k, i) = 0.0; //Eta->C(k,i) = 0.0;
    }
    else
    {
      auto& cref(*(Phi.C));
      for (int k = 0; k < nOrbs; k++)
        cref(k, i) = 0.0; //Phi->C(k,i) = 0.0;
    }
  }
}

sqrt() [1/2]

MakeReturn<UnaryNode<FnSqrt, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::sqrt ( const Vector< T1, C1 > &  l )

inline

Definition at line 136 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by NESpaceGrid< REAL >::accumulate(), QMCCostFunctionBase::addCJParams(), SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), SCTFunctor< SCT, 1 >::apply(), SCTFunctor< SCT, 2 >::apply(), DTD_BConds< T, D, SC >::apply_bc(), assignGaussRand(), AtomicOrbitals< ST >::AtomicOrbitals(), QMCFiniteSize::build_spherical_grid(), QMCFiniteSize::calcPotentialCorrection(), LatticeAnalyzer< T, 3 >::calcSimulationCellRadius(), LatticeAnalyzer< T, 2 >::calcSimulationCellRadius(), SpinDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::calculateDerivedParameters(), LatticeAnalyzer< T, 3 >::calcWignerSeitzRadius(), LatticeAnalyzer< T, 2 >::calcWignerSeitzRadius(), cart2sph(), Cartesian2Spherical(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::CartesianTensor(), SpaceGrid::check_grid(), NESpaceGrid< REAL >::check_grid(), QMCUpdateBase::checkLogAndGL(), QMCDriverNew::checkLogAndGL(), Cholesky(), cholesky(), MPC::compute_g_G(), compute_norm(), compute_phase(), ACForce::compute_regularizer_f(), DTD_BConds< T, 3, SUPERCELL_OPEN+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPPO+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPPS+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPPG+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPNG+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPNO+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, PPNS+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, SUPERCELL_WIRE+SOA_OFFSET >::computeDist(), DTD_BConds< T, 3, SUPERCELL_OPEN+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPPO+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPPS+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPPG+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPNG+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPNO+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, PPNS+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, SUPERCELL_WIRE+SOA_OFFSET >::computeDistances(), DTD_BConds< T, 3, SUPERCELL_OPEN+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, PPPO+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, PPPS+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, PPPG+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, PPNG+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, PPNO+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, PPNS+SOA_OFFSET >::computeDistancesOffload(), DTD_BConds< T, 3, SUPERCELL_WIRE+SOA_OFFSET >::computeDistancesOffload(), DescentEngine::computeFinalizationUncertainties(), RadialJastrowBuilder::computeJ2uk(), CountingJastrowBuilder::createCJ(), SHOSetBuilder::createSPOSet(), CubicFormula(), derivYlmSpherical(), DiracParser::DiracParser(), RPABFeeBreakup< T >::Dlindhard(), RPABFeeBreakup< T >::Dlindhardp(), dratioTWF(), Eig(), SpaceGrid::evaluate(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluate(), SoaSphericalTensor< ST >::evaluate_bare(), SHOSet::evaluate_check(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateAll(), ExampleHeComponent::evaluateLog(), EwaldHandler2D::evaluateLR_r0(), EwaldHandlerQuasi2D::evaluateLR_r0(), EwaldHandler3D::evaluateLR_r0(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), NonLocalECPComponent::evaluateOneWithForces(), BackflowTransformation::evaluatePbyP(), BackflowTransformation::evaluatePbyPAll(), BackflowTransformation::evaluatePbyPWithGrad(), EwaldHandler2D::evaluateSR_k0(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateTest(), SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaSphericalTensor< ST >::evaluateVGL_impl(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::evaluateWithHessian(), EwaldHandler2D::EwaldHandler2D(), EwaldHandlerQuasi2D::EwaldHandlerQuasi2D(), qmcplusplus::ewaldref::ewaldSum(), EwaldHandler3D::filldFk_dk(), LRHandlerSRCoulomb< Func, BreakupBasis >::filldFk_dk(), EwaldHandler2D::fillFk(), EwaldHandlerQuasi2D::fillFk(), SkPot::FillFk(), LRHandlerTemp< Func, BreakupBasis >::fillFk(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYk(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYkg(), EwaldHandler3D::fillYkgstrain(), LRHandlerSRCoulomb< Func, BreakupBasis >::fillYkgstrain(), KContainer::findApproxMMax(), fix_phase_rotate_c2r(), found_shorter_base(), GaussianCombo< T >::GaussianCombo(), DensityMatrices1B::generate_density_samples(), DensityMatrices1B::generate_samples(), OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), generateRotationMatrix(), OneBodyDensityMatrices::generateSamples(), DriftModifierUNR::getDrift(), getDriftScale(), qmcplusplus::ewaldref::getKappaEwald(), qmcplusplus::ewaldref::getKappaMadelung(), LinearMethod::getNonLinearRescale(), getScaledDrift(), getScaledDriftL2(), getStats(), Gvectors< ST, LT >::Gvectors(), MPC::init_f_G(), InitMolecularSystem::initAtom(), EwaldHandler3D::initBreakup(), SHOSet::initialize(), DensityMatrices1B::initialize(), J2KECorrection< RealType, FT >::J2KECorrection(), LegendrePll(), lMatrixElement(), SOECPComponent::lmMatrixElements(), EwaldHandler3D::lrDf(), qmcplusplus::ewaldref::madelungSum(), BackflowBuilder::makeLongRange_twoBody(), makeSphereRandom(), MomentumDistribution::MomentumDistribution(), DescentEngine::mpi_unbiased_ratio_of_means(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), normalize(), DensityMatrices1B::normalize(), OneBodyDensityMatrices::normalizeBasis(), QMCFixedSampleLinearOptimizeBatched::one_shift_run(), OneBodyDensityMatrices::OneBodyDensityMatrices(), RspaceMadelungTerm::operator()(), STONorm< T >::operator()(), RPA0< T >::operator()(), RspaceEwaldTerm::operator()(), FnSqrt::operator()(), QMCCostFunctionBase::printCJParams(), WaveFunctionTester::printEloc(), QMCFiniteSize::printSkRawSphAvg(), GridExternalPotential::put(), StaticStructureFactor::put(), SpinDensity::put(), HarmonicExternalPotential::put(), MomentumEstimator::putSpecial(), Quadrature3D< T >::Quadrature3D(), ParticleSet::randomizeFromSource(), EshdfFile::readInEigFcn(), YukawaBreakup< T >::reset(), DerivYukawaBreakup< T >::reset(), CrystalLattice< ST, 3 >::reset(), QMCUpdateBase::resetRun(), WaveFunctionTester::runBasicTest(), DescentEngine::sample_finish(), SFNBranch::setBranchCutoff(), SimpleFixedNodeBranch::setBranchCutoff(), LRBreakupParameters< T, 3 >::SetLRCutoffs(), setScaledDriftPbyPandNodeCorr(), QMCUpdateBase::setTau(), kSpaceJastrow::setupGvecs(), LRBreakup< BreakupBasis >::SetupKVecs(), SimCellRad(), SkAllEstimator::SkAllEstimator(), SkEstimator::SkEstimator(), SkPot::SkPot(), EwaldHandlerQuasi2D::slab_vsr_k0(), SoaCartesianTensor< T >::SoaCartesianTensor(), SoaSphericalTensor< ST >::SoaSphericalTensor(), sphericalHarmonic(), sphericalHarmonicGrad(), SphericalTensor< T, Point_t, Tensor_t, GGG_t >::SphericalTensor(), EwaldHandler3D::srDf(), TauParams< RT, CoordsType::POS >::TauParams(), TauParams< RT, CoordsType::POS_SPIN >::TauParams(), TEST_CASE(), test_isnan(), TWF(), SHOSetBuilder::update_basis_states(), DescentEngine::updateParameters(), RPABFeeBreakup< T >::urpa(), DensityMatrices1B::warmup_sampling(), OneBodyDensityMatrices::warmupSampling(), WigSeitzRad(), RPABFeeBreakup< T >::Xk(), Ylm(), and Ylm().

{
  using Tree_t = UnaryNode<FnSqrt, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

sqrt() [2/2]

MakeReturn<UnaryNode<FnSqrt, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::sqrt ( const Expression< T1 > &  l )

inline

Definition at line 1483 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnSqrt, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

string2bool()

bool qmcplusplus::string2bool ( const std::string &  s )

inline

Definition at line 133 of file string_utils.h.

References qmcplusplus::Units::time::s.

{
  if (s == "true" || s == "yes" || s == "1")
  {
    return true;
  }
  else if (s == "false" || s == "no" || s == "0")
  {
    return false;
  }
  else
  {
    throw std::runtime_error("string2bool received non-boolean string: " + s);
    return false;
  }
}

string2Int()

T qmcplusplus::string2Int ( const std::string_view  svalue )

inline

alternate to string2real calls c++ string to real conversion based on T's precision template<typename T>

Definition at line 74 of file ModernStringUtils.hpp.

{
  static_assert(std::is_integral_v<T>);
  // full support for floating point from char not present until stdlibc++ aligned with gcc11
  // there is still not from_char for floats as of libc++ 15
  T result{};
#if _GLIBCXX_RELEASE > 10
  auto [prt, ec] = std::from_chars(svalue.data(), svalue.data() + svalue.size(), result);
  // std::errc() represents success or a value of 0 with respect to errc's error enumeration.
  if (ec != std::errc())
  {
    if (ec == std::errc::result_out_of_range)
      throw std::range_error("Value out of range for integral type parameter of string2Int");
    else
    {
      std::ostringstream msg;
      msg << "Could not convert from string " << std::string(svalue) << " to int!";
      throw std::runtime_error(msg.str());
    }
  }
#else
  // atof must be given a null terminated string, string_view is not guaranteed to have a null terminator.
  std::string str_value(svalue);
  if constexpr (std::is_same_v<T, int>)
    result = atoi(str_value.c_str());
  else if constexpr (std::is_same_v<T, long>)
    result = atol(str_value.c_str());
  else if constexpr (std::is_same_v<T, long long>)
    result = atol(str_value.c_str());
  else
    throw std::runtime_error("unsupported type for string to integral type conversion with pre v.10 stdlibc++!");
#endif
  return result;
}

string2int()

int qmcplusplus::string2int ( const std::string &  s )

inline

Definition at line 115 of file string_utils.h.

References qmcplusplus::Units::time::s.

Referenced by SpaceGrid::initialize_rectilinear().

{ return atoi(s.c_str()); }

string2Real()

T qmcplusplus::string2Real ( const std::string_view  svalue )

inline

alternate to string2real calls c++ string to real conversion based on T's precision template<typename T>

Definition at line 52 of file ModernStringUtils.hpp.

{
  static_assert(std::is_floating_point_v<T>);
  T result;
// full support for floating point from char not present until stdlibc++ aligned with gcc11
// there is still not from_char for floats as of libc++ 15
#if _GLIBCXX_RELEASE > 10
  auto [prt, ec] = std::from_chars(svalue.data(), svalue.data() + svalue.size(), result, std::chars_format::general);
  if (ec != std::errc())
    throw std::runtime_error("Could not convert from string to real value");
#else
  // atof must be given a null terminated string, string_view is not guaranteed to have a null terminator.
  std::string str_value(svalue);
  result = static_cast<T>(atof(str_value.c_str()));
#endif
  return result;
}

string2real()

double qmcplusplus::string2real ( const std::string &  s )

inline

Definition at line 117 of file string_utils.h.

References qmcplusplus::Units::time::s.

Referenced by SpaceGrid::initialize_rectilinear(), and ReferencePoints::put().

{ return atof(s.c_str()); }

strip()

std::string qmcplusplus::strip ( const std::string &  s )

inline

Definition at line 26 of file string_utils.h.

References qmcplusplus::Units::time::s.

Referenced by ReferencePoints::put(), ReferencePointsInput::readRefPointsXML(), and TEST_CASE().

{
  int start = s.length();
  int end   = 0;
  int i;
  for (i = 0; i < s.length(); i++)
  {
    if (s[i] != ' ' && s[i] != '\n' && s[i] != '\t')
    {
      start = i;
      break;
    }
  }
  for (i = s.length() - 1; i > 0; i--)
  {
    if (s[i] != ' ' && s[i] != '\n' && s[i] != '\t')
    {
      end = i;
      break;
    }
  }
  //app_log()<<"strip got '"<<s<<"'"<< std::endl;
  //app_log()<<"start,end "<<start<<","<<end<<" "<<s[start]<<" "<<s[end]<< std::endl;
  //app_log()<<"returning '"<<s.substr(start,end-start+1)<<"'"<< std::endl;
  return s.substr(start, end - start + 1);
}

Sum() [1/2]

T qmcplusplus::Sum ( const ParticleAttrib< T > &  pa )

inline

Definition at line 170 of file ParticleAttribOps.h.

References Vector< T, Alloc >::size().

Referenced by BareKineticEnergy::evaluate(), BareKineticEnergy::evaluate_orig(), DiracDeterminantWithBackflow::evaluateDerivatives(), J1Spin< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivatives(), BareKineticEnergy::evaluateWithIonDerivs(), WaveFunctionTester::runZeroVarianceTest(), TEST_CASE(), and test_J3_polynomial3D().

{
  T sum = 0;
  for (int i = 0; i < pa.size(); i++)
  {
    sum += pa[i];
  }
  return sum;
}

Sum() [2/2]

T qmcplusplus::Sum ( const ParticleAttrib< std::complex< T >> &  pa )

inline

Definition at line 181 of file ParticleAttribOps.h.

{
  T sum = 0;
  for (int i = 0; i < pa.size(); i++)
  {
    sum += pa[i].real();
  }
  return sum;
}

SYCLallocator_device_mem_allocated()

std::atomic<size_t> qmcplusplus::SYCLallocator_device_mem_allocated

(

0

)

SymTrace()

T qmcplusplus::SymTrace ( T  h00, T  h01, T  h02, T  h11, T  h12, T  h22, const T  gg[6]  )

inline

compute Trace(H*G)

gg is symmetrized as gg[0]=GG(0,0) gg[1]=GG(0,1)+GG(1,0) gg[2]=GG(0,2)+GG(2,0) gg[3]=GG(1,1) gg[4]=GG(1,2)+GG(2,1) gg[5]=GG(2,2)

Definition at line 45 of file contraction_helper.hpp.

Referenced by SplineC2R< ST >::assign_vgl(), SplineR2R< ST >::assign_vgl(), SplineC2C< ST >::assign_vgl(), SplineC2COMPTarget< ST >::evaluateVGL(), SplineC2ROMPTarget< ST >::evaluateVGL(), SplineC2COMPTarget< ST >::evaluateVGLMultiPos(), SplineC2ROMPTarget< ST >::evaluateVGLMultiPos(), SplineC2COMPTarget< ST >::mw_evaluateVGLandDetRatioGrads(), and SplineC2ROMPTarget< ST >::mw_evaluateVGLandDetRatioGrads().

{
  return h00 * gg[0] + h01 * gg[1] + h02 * gg[2] + h11 * gg[3] + h12 * gg[4] + h22 * gg[5];
}

t3_contract()

T qmcplusplus::t3_contract	(	T	h000,
		T	h001,
		T	h002,
		T	h011,
		T	h012,
		T	h022,
		T	h111,
		T	h112,
		T	h122,
		T	h222,
		T	g1x,
		T	g1y,
		T	g1z,
		T	g2x,
		T	g2y,
		T	g2z,
		T	g3x,
		T	g3y,
		T	g3z
	)

Coordinate transform for a 3rd rank symmetric tensor representing coordinate derivatives (hence t3_contract, for contraction with vectors).

hijk are the symmetry inequivalent tensor elements, i,j,k range from 0 to 2 for x to z. (gix,giy,giz) are vectors, labelled 1, 2 and 3. g1 is contracted with the first tensor index, g2 with the second, g3 with the third.

This would be easier with a for loop, but I'm sticking with the convention in this section.

Definition at line 69 of file contraction_helper.hpp.

Referenced by SplineC2R< ST >::assign_vghgh(), SplineR2R< ST >::assign_vghgh(), SplineC2C< ST >::assign_vghgh(), SplineC2COMPTarget< ST >::assign_vghgh(), and SplineC2ROMPTarget< ST >::assign_vghgh().

{
  return h000 * (g1x * g2x * g3x) + h001 * (g1x * g2x * g3y + g1x * g2y * g3x + g1y * g2x * g3x) +
      h002 * (g1x * g2x * g3z + g1x * g2z * g3x + g1z * g2x * g3x) +
      h011 * (g1x * g2y * g3y + g1y * g2x * g3y + g1y * g2y * g3x) +
      h012 *
      (g1x * g2y * g3z + g1x * g2z * g3y + g1y * g2x * g3z + g1y * g2z * g3x + g1z * g2x * g3y + g1z * g2y * g3x) +
      h022 * (g1x * g2z * g3z + g1z * g2x * g3z + g1z * g2z * g3x) + h111 * (g1y * g2y * g3y) +
      h112 * (g1y * g2y * g3z + g1y * g2z * g3y + g1z * g2y * g3y) +
      h122 * (g1y * g2z * g3z + g1z * g2y * g3z + g1z * g2z * g3y) + h222 * (g1z * g2z * g3z);
}

tan() [1/2]

MakeReturn<UnaryNode<FnTan, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::tan ( const Vector< T1, C1 > &  l )

inline

Definition at line 144 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by derivYlmSpherical(), and FnTan::operator()().

{
  using Tree_t = UnaryNode<FnTan, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

tan() [2/2]

MakeReturn<UnaryNode<FnTan, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::tan ( const Expression< T1 > &  l )

inline

Definition at line 1491 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnTan, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

tanh() [1/2]

MakeReturn<UnaryNode<FnHypTan, typename CreateLeaf<Vector<T1, C1> >::Leaf_t> >::Expression_t qmcplusplus::tanh ( const Vector< T1, C1 > &  l )

inline

Definition at line 152 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

Referenced by FnHypTan::operator()(), and smoothing().

{
  using Tree_t = UnaryNode<FnHypTan, typename CreateLeaf<Vector<T1, C1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Vector<T1, C1>>::make(l)));
}

tanh() [2/2]

MakeReturn<UnaryNode<FnHypTan, typename CreateLeaf<Expression<T1> >::Leaf_t> >::Expression_t qmcplusplus::tanh ( const Expression< T1 > &  l )

inline

Definition at line 1499 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  using Tree_t = UnaryNode<FnHypTan, typename CreateLeaf<Expression<T1>>::Leaf_t>;
  return MakeReturn<Tree_t>::make(Tree_t(CreateLeaf<Expression<T1>>::make(l)));
}

TEMPLATE_TEST_CASE() [1/7]

qmcplusplus::TEMPLATE_TEST_CASE	(	"RandomRotationMatrix"	,
		""	[numerics],
		float	,
		double
	)

Definition at line 20 of file test_RotationMatrix3D.cpp.

References CHECK(), and qmcplusplus::Units::charge::e.

{
  // TestType is defined by Catch
  using TensorType = Tensor<TestType, 3>;

  TensorType rmat = generateRotationMatrix<TestType>(0.0, 0.0, 0.0);

  // Default rotation matrix should be the identity
  for (int i = 0; i < 3; i++)
    for (int j = 0; j < 3; j++)
      if (i == j)
        CHECK(rmat(i, j) == Approx(1.0));
      else
        CHECK(rmat(i, j) == Approx(0.0));


  TensorType rmat2 = generateRotationMatrix<TestType>(0.1, 0.2, 0.3);

  CHECK(rmat2(0, 0) == Approx(-0.459016994374947));
  CHECK(rmat2(0, 1) == Approx(0.842075137094350));
  CHECK(rmat2(0, 2) == Approx(-0.283218753550188));
  CHECK(rmat2(1, 0) == Approx(-0.489403985718866));
  CHECK(rmat2(1, 1) == Approx(0.0263932022500210));
  CHECK(rmat2(1, 2) == Approx(0.871657695220709));
  CHECK(rmat2(2, 0) == Approx(0.741476323045772));
  CHECK(rmat2(2, 1) == Approx(0.538714082201795));
  CHECK(rmat2(2, 2) == Approx(0.400000000000000));


  TensorType rmat3 = generateRotationMatrix<TestType>(0.9, 0.5, 0.8);

  CHECK(rmat3(0, 0) == Approx(0.485410196624969));
  CHECK(rmat3(0, 1) == Approx(-0.352671151375484));
  CHECK(rmat3(0, 2) == Approx(0.800000000000000));
  CHECK(rmat3(1, 0) == Approx(-0.587785252292473));
  CHECK(rmat3(1, 1) == Approx(-0.809016994374947));
  CHECK(rmat3(1, 2) == Approx(9.79717439317882e-17));
  CHECK(rmat3(2, 0) == Approx(0.647213595499958));
  CHECK(rmat3(2, 1) == Approx(-0.470228201833979));
  CHECK(rmat3(2, 2) == Approx(-0.600000000000000));
}

TEMPLATE_TEST_CASE() [2/7]

qmcplusplus::TEMPLATE_TEST_CASE	(	"cuSolverInverter"	,
		""	[wavefunction][fermion],
		double	,
		float
	)

Definition at line 27 of file test_cuSolverInverter.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), fillIdentityMatrix(), TestMatrix1::fillInput(), TestMatrix1::fillInverse(), cuSolverInverter< T_FP >::invert_transpose(), TestMatrix1::logDet(), qmcplusplus::Units::distance::m, qmcplusplus::Units::force::N, Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  // TestType is defined by Catch. It is the type in each instantiation of the templated test case.
#ifdef QMC_COMPLEX
  using FullPrecValue = std::complex<double>;
  using Value         = std::complex<TestType>;
#else
  using FullPrecValue = double;
  using Value         = TestType;
#endif
  cuSolverInverter<FullPrecValue> solver;
  const int N = 3;

  Matrix<Value> m(N, N);
  Matrix<Value> m_invT(N, N);
  Matrix<Value, CUDAAllocator<Value>> m_invGPU(N, N);
  LogValue log_value;

  SECTION("identity")
  {
    fillIdentityMatrix(m);

    solver.invert_transpose(m, m_invT, m_invGPU, log_value);
    CHECK(log_value == LogComplexApprox(0.0));

    Matrix<Value> eye;
    eye.resize(3, 3);
    fillIdentityMatrix(eye);

    CheckMatrixResult check_matrix_result = checkMatrix(m_invT, eye);
    CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  }

  SECTION("3x3 matrix")
  {
    Matrix<Value> a(N, N);
    Matrix<Value> a_T(N, N);
    TestMatrix1::fillInput(a);

    simd::transpose(a.data(), a.rows(), a.cols(), a_T.data(), a_T.rows(), a_T.cols());
    solver.invert_transpose(a_T, m_invT, m_invGPU, log_value);
    CHECK(log_value == LogComplexApprox(TestMatrix1::logDet()));

    Matrix<Value> b(3, 3);

    TestMatrix1::fillInverse(b);

    auto check_matrix_result = checkMatrix(m_invT, b);
    CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  }
}

TEMPLATE_TEST_CASE() [3/7]

qmcplusplus::TEMPLATE_TEST_CASE	(	"rocSolverInverter"	,
		""	[wavefunction][fermion],
		double	,
		float
	)

Definition at line 27 of file test_rocSolverInverter.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), fillIdentityMatrix(), TestMatrix1::fillInput(), TestMatrix1::fillInverse(), rocSolverInverter< T_FP >::invert_transpose(), TestMatrix1::logDet(), qmcplusplus::Units::distance::m, qmcplusplus::Units::force::N, Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  // TestType is defined by Catch. It is the type in each instantiation of the templated test case.
#ifdef QMC_COMPLEX
  using FullPrecValue = std::complex<double>;
  using Value         = std::complex<TestType>;
#else
  using FullPrecValue = double;
  using Value         = TestType;
#endif
  rocSolverInverter<FullPrecValue> solver;
  const int N = 3;

  Matrix<Value> m(N, N);
  Matrix<Value> m_invT(N, N);
  Matrix<Value, CUDAAllocator<Value>> m_invGPU(N, N);
  LogValue log_value;

  SECTION("identity")
  {
    fillIdentityMatrix(m);

    solver.invert_transpose(m, m_invT, m_invGPU, log_value);
    CHECK(log_value == LogComplexApprox(0.0));

    Matrix<Value> eye;
    eye.resize(3, 3);
    fillIdentityMatrix(eye);

    CheckMatrixResult check_matrix_result = checkMatrix(m_invT, eye);
    CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  }

  SECTION("3x3 matrix")
  {
    Matrix<Value> a(N, N);
    Matrix<Value> a_T(N, N);
    TestMatrix1::fillInput(a);

    simd::transpose(a.data(), a.rows(), a.cols(), a_T.data(), a_T.rows(), a_T.cols());
    solver.invert_transpose(a_T, m_invT, m_invGPU, log_value);
    CHECK(log_value == LogComplexApprox(TestMatrix1::logDet()));

    Matrix<Value> b(3, 3);

    TestMatrix1::fillInverse(b);

    auto check_matrix_result = checkMatrix(m_invT, b);
    CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  }
}

TEMPLATE_TEST_CASE() [4/7]

qmcplusplus::TEMPLATE_TEST_CASE	(	"ParseGridInput::Good"	,
		""	[estimators],
		float	,
		double
	)

Definition at line 44 of file test_ParseGridInput.cpp.

References CHECK(), and qmcplusplus::Units::time::s.

{
  using Real = TestType;
  using namespace std::string_literals;

  std::istringstream grid_input_1("0 (0.1) 1"s);
  AxisGrid<Real> axis_grid_1 = parseGridInput<Real>(grid_input_1);
  AxisGrid<Real> expected_1{{
                                10,
                            }, //ndom_int
                            {
                                1,
                            }, //ndu_int
                            {
                                0.1,
                            },  //du_int
                            0,  //umin
                            1,  //umax
                            10, //odu
                            {
                                0,
                                1,
                                2,
                                3,
                                4,
                                5,
                                6,
                                7,
                                8,
                                9,
                            }, //gmap
                            {
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                            },   //ndu_per_interval
                            10}; //dimensions

  CHECK(axis_grid_1 == expected_1);

  std::istringstream grid_input_2("0.1 (10) 0.2 (20) 0.4 (10) 0.8"s);
  AxisGrid<Real> axis_grid_2 = parseGridInput<Real>(grid_input_2);
  AxisGrid<Real> expected_2{{
                                10,
                                20,
                                10,
                            }, //ndom_int
                            {
                                1,
                                1,
                                4,
                            }, //ndu_int
                            {
                                0.01,
                                0.01,
                                0.04,
                            },   //du_int
                            0.1, //umin
                            0.8, //umax
                            100, //odu
                            {
                                0,  1,  2,  3,  4,  5,  6,  7,  8,  9,  10, 11, 12, 13, 14, 15, 16, 17,
                                18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 30, 30, 30, 31, 31,
                                31, 31, 32, 32, 32, 32, 33, 33, 33, 33, 34, 34, 34, 34, 35, 35, 35, 35,
                                36, 36, 36, 36, 37, 37, 37, 37, 38, 38, 38, 38, 39, 39, 39, 39,
                            }, //gmap
                            {
                                1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,
                                1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,
                            },   //ndu_per_interval
                            40}; //dimensions

  CHECK(axis_grid_2 == expected_2);
}

TEMPLATE_TEST_CASE() [5/7]

qmcplusplus::TEMPLATE_TEST_CASE	(	"syclSolverInverter"	,
		""	[wavefunction][fermion],
		double	,
		float
	)

Definition at line 52 of file test_syclSolverInverter.cpp.

{
  // TestType is defined by Catch. It is the type in each instantiation of the templated test case.
#ifdef QMC_COMPLEX
  using FullPrecValue = std::complex<double>;
  using Value         = std::complex<TestType>;
#else
  using FullPrecValue = double;
  using Value         = TestType;
#endif

  SECTION("N=117") { test_inverse<Value, FullPrecValue>(117); }

  SECTION("N=911") { test_inverse<Value, FullPrecValue>(911); }
}

TEMPLATE_TEST_CASE() [6/7]

qmcplusplus::TEMPLATE_TEST_CASE	(	"ParseGridInput::Bad"	,
		""	[estimators],
		float	,
		double
	)

Definition at line 126 of file test_ParseGridInput.cpp.

References qmcplusplus::Units::time::s.

{
  using Real = TestType;
  using namespace std::string_literals;

  std::istringstream grid_input_1("1.1 (0.1) 1.5"s);
  CHECK_THROWS_AS(parseGridInput<Real>(grid_input_1), UniformCommunicateError);

  std::istringstream grid_input_2("0.8 (0.1) 0.5"s);
  CHECK_THROWS_AS(parseGridInput<Real>(grid_input_2), UniformCommunicateError);

  std::istringstream grid_input_3("0.8 (0.1) 1.5"s);
  CHECK_THROWS_AS(parseGridInput<Real>(grid_input_3), UniformCommunicateError);

  std::istringstream grid_input_4("0.1 (0.3) 0.2"s);
  CHECK_THROWS_AS(parseGridInput<Real>(grid_input_4), UniformCommunicateError);

  std::istringstream grid_input_5("0.1 (10) 0.2 (20) 0.35 (10) 0.73"s);
  CHECK_THROWS_AS(parseGridInput<Real>(grid_input_5), UniformCommunicateError);
}

TEMPLATE_TEST_CASE() [7/7]

qmcplusplus::TEMPLATE_TEST_CASE	(	"ParseGridInput_constructors"	,
		""	[estimators],
		float	,
		double
	)

Definition at line 147 of file test_ParseGridInput.cpp.

References CHECK().

{
  using Real = TestType;
  AxisGrid<Real> start_grid{{
                                10,
                            }, //ndom_int
                            {
                                1,
                            }, //ndu_int
                            {
                                0.1,
                            },  //du_int
                            0,  //umin
                            1,  //umax
                            10, //odu
                            {
                                0,
                                1,
                                2,
                                3,
                                4,
                                5,
                                6,
                                7,
                                8,
                                9,
                            }, //gmap
                            {
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                            },   //ndu_per_interval
                            10}; //dimensions
  AxisGrid<Real> copied_grid(start_grid);
  AxisGrid<Real> assigned_grid(start_grid);

  CHECK(start_grid == copied_grid);
  CHECK(start_grid == assigned_grid);
}

test_C_diamond()

void qmcplusplus::test_C_diamond

(

)

Definition at line 32 of file test_pyscf_complex_MO.cpp.

References CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, qmcplusplus::Units::charge::e, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), imag(), lattice, okay, Libxml2Document::parse(), XMLParticleParser::readXML(), and REQUIRE().

Referenced by TEST_CASE().

{
  std::ostringstream section_name;
  section_name << "Carbon diamond off gamma unit test: ";

  SECTION(section_name.str())
  {
    Communicate* c = OHMMS::Controller;

    Libxml2Document doc;
    bool okay = doc.parse("C_diamond-twist-third.structure.xml");
    REQUIRE(okay);
    xmlNodePtr root = doc.getRoot();

    ParticleSet::ParticleLayout lattice;
    // BCC H
    lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};
    lattice.reset();

    const SimulationCell simulation_cell(lattice);
    auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& ions(*ions_ptr);
    XMLParticleParser parse_ions(ions);
    OhmmsXPathObject particleset_ion("//particleset[@name='ion0']", doc.getXPathContext());
    REQUIRE(particleset_ion.size() == 1);
    parse_ions.readXML(particleset_ion[0]);

    REQUIRE(ions.groups() == 1);
    REQUIRE(ions.R.size() == 2);
    ions.update();

    auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& elec(*elec_ptr);
    XMLParticleParser parse_elec(elec);
    OhmmsXPathObject particleset_elec("//particleset[@name='e']", doc.getXPathContext());
    REQUIRE(particleset_elec.size() == 1);
    parse_elec.readXML(particleset_elec[0]);

    REQUIRE(elec.groups() == 2);
    REQUIRE(elec.R.size() == 8);

    elec.R = 0.0;

    elec.addTable(ions);
    elec.update();

    Libxml2Document doc2;

    okay = doc2.parse("C_diamond-twist-third.wfj.xml");
    REQUIRE(okay);
    xmlNodePtr root2 = doc2.getRoot();

    WaveFunctionComponentBuilder::PSetMap particle_set_map;
    particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
    particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

    SPOSetBuilderFactory bf(c, elec, particle_set_map);

    OhmmsXPathObject MO_base("//determinantset", doc2.getXPathContext());
    REQUIRE(MO_base.size() == 1);

    const auto sposet_builder_ptr = bf.createSPOSetBuilder(MO_base[0]);
    auto& bb                      = *sposet_builder_ptr;

    OhmmsXPathObject slater_base("//sposet", doc2.getXPathContext());
    auto sposet = bb.createSPOSet(slater_base[0]);

    SPOSet::ValueVector values;
    values.resize(26);

    // BEGIN generated C++ input from Carbon1x1x1-tw1_gen_mos.py (pyscf version 1.6.2) on 2019-11-19 15:08:42.652893

    //Move electron 0 to position [[-10. -10. -10.]] a.u.:
    elec.R[0] = {-10.0, -10.0, -10.0};
    elec.update();
    sposet->evaluateValue(elec, 0, values);

    // Position [[-10. -10. -10.]] a.u.
    // Verifying values of SPO 0
    CHECK(std::real(values[0]) == Approx(-0.060195105580765275));
    CHECK(std::imag(values[0]) == Approx(-0.011833831357235357));

    // Verifying values of SPO 1
    CHECK(std::real(values[1]) == Approx(0.0486805973426202));
    CHECK(std::imag(values[1]) == Approx(0.02535990721099494));

    // Verifying values of SPO 2
    CHECK(std::real(values[2]) == Approx(2.0679269928380872e-13));
    CHECK(std::imag(values[2]) == Approx(-7.649005669303763e-14));

    // Verifying values of SPO 3
    CHECK(std::real(values[3]) == Approx(-8.497271896529268e-13));
    CHECK(std::imag(values[3]) == Approx(1.7299795493710973e-13));

    // Verifying values of SPO 4
    CHECK(std::real(values[4]) == Approx(0.014722495006984714));
    CHECK(std::imag(values[4]) == Approx(-0.07164030105855403));

    // Verifying values of SPO 5
    CHECK(std::real(values[5]) == Approx(2.5059967122265113e-13));
    CHECK(std::imag(values[5]) == Approx(2.6819557859270038e-12));

    // Verifying values of SPO 6
    CHECK(std::real(values[6]) == Approx(-1.4149372320505777e-13));
    CHECK(std::imag(values[6]) == Approx(-6.166027974666144e-13));

    // Verifying values of SPO 7
    CHECK(std::real(values[7]) == Approx(0.1625931972310664));
    CHECK(std::imag(values[7]) == Approx(-0.06588438085509145));

    // Verifying values of SPO 8
    CHECK(std::real(values[8]) == Approx(0.14211538487895298));
    CHECK(std::imag(values[8]) == Approx(-0.10262731977374147));

    // Verifying values of SPO 9
    CHECK(std::real(values[9]) == Approx(6.853515151228338e-13));
    CHECK(std::imag(values[9]) == Approx(-6.336955699765e-13));

    // Verifying values of SPO 10
    CHECK(std::real(values[10]) == Approx(-2.242625356252415e-12));
    CHECK(std::imag(values[10]) == Approx(1.2973476459787747e-12));

    // Verifying values of SPO 11
    CHECK(std::real(values[11]) == Approx(0.16369199334396695));
    CHECK(std::imag(values[11]) == Approx(-0.10523147038857521));

    // Verifying values of SPO 12
    CHECK(std::real(values[12]) == Approx(-6.491920716278332e-14));
    CHECK(std::imag(values[12]) == Approx(-2.5135275805165893e-14));

    // Verifying values of SPO 13
    CHECK(std::real(values[13]) == Approx(2.477731561589818e-13));
    CHECK(std::imag(values[13]) == Approx(-6.782768791069354e-14));

    // Verifying values of SPO 14
    CHECK(std::real(values[14]) == Approx(-7.389267149549019e-13));
    CHECK(std::imag(values[14]) == Approx(1.8454929424926995e-12));

    // Verifying values of SPO 15
    CHECK(std::real(values[15]) == Approx(1.551052689063858e-12));
    CHECK(std::imag(values[15]) == Approx(-5.080043156968638e-12));

    // Verifying values of SPO 16
    CHECK(std::real(values[16]) == Approx(0.02643126908254878));
    CHECK(std::imag(values[16]) == Approx(-0.10382334171056015));

    // Verifying values of SPO 17
    CHECK(std::real(values[17]) == Approx(-0.008572223551589144));
    CHECK(std::imag(values[17]) == Approx(0.1360121319699977));

    // Verifying values of SPO 18
    CHECK(std::real(values[18]) == Approx(-8.83004606933017e-14));
    CHECK(std::imag(values[18]) == Approx(6.17399794483608e-13));

    // Verifying values of SPO 19
    CHECK(std::real(values[19]) == Approx(-1.2893852652240422e-13));
    CHECK(std::imag(values[19]) == Approx(3.7305644684515455e-12));

    // Verifying values of SPO 20
    CHECK(std::real(values[20]) == Approx(0.02873591847713064));
    CHECK(std::imag(values[20]) == Approx(-0.153030888627405));

    // Verifying values of SPO 21
    CHECK(std::real(values[21]) == Approx(-5.410008378781134e-13));
    CHECK(std::imag(values[21]) == Approx(-1.9873859502526956e-14));

    // Verifying values of SPO 22
    CHECK(std::real(values[22]) == Approx(1.3256132302963402e-12));
    CHECK(std::imag(values[22]) == Approx(9.89605099255277e-13));

    // Verifying values of SPO 23
    CHECK(std::real(values[23]) == Approx(1.1945652800271454e-13));
    CHECK(std::imag(values[23]) == Approx(-2.047390035286864e-13));

    // Verifying values of SPO 24
    CHECK(std::real(values[24]) == Approx(6.814895869844398e-13));
    CHECK(std::imag(values[24]) == Approx(-9.42856903662901e-14));

    // Verifying values of SPO 25
    CHECK(std::real(values[25]) == Approx(-0.015289434969691054));
    CHECK(std::imag(values[25]) == Approx(-0.03615194381469279));

    //Move electron 0 to position [[-6.666667 -6.666667 -6.666667]] a.u.:
    elec.R[0] = {-6.666667, -6.666667, -6.666667};
    elec.update();
    sposet->evaluateValue(elec, 0, values);

    // Position [[-6.666667 -6.666667 -6.666667]] a.u.
    // Verifying values of SPO 0
    CHECK(std::real(values[0]) == Approx(0.0956158275805242));
    CHECK(std::imag(values[0]) == Approx(0.03287266037323013));

    // Verifying values of SPO 1
    CHECK(std::real(values[1]) == Approx(0.11506570134621005));
    CHECK(std::imag(values[1]) == Approx(-0.0900472787152517));

    // Verifying values of SPO 2
    CHECK(std::real(values[2]) == Approx(3.6262524017215473e-13));
    CHECK(std::imag(values[2]) == Approx(-8.165796056348355e-14));

    // Verifying values of SPO 3
    CHECK(std::real(values[3]) == Approx(-1.499448351923057e-12));
    CHECK(std::imag(values[3]) == Approx(1.207191898465219e-13));

    // Verifying values of SPO 4
    CHECK(std::real(values[4]) == Approx(0.09133965128853623));
    CHECK(std::imag(values[4]) == Approx(-0.07359368062940903));

    // Verifying values of SPO 5
    CHECK(std::real(values[5]) == Approx(-2.1379426007743085e-12));
    CHECK(std::imag(values[5]) == Approx(2.7089146897775157e-12));

    // Verifying values of SPO 6
    CHECK(std::real(values[6]) == Approx(6.268878374154817e-13));
    CHECK(std::imag(values[6]) == Approx(-7.328572427840399e-13));

    // Verifying values of SPO 7
    CHECK(std::real(values[7]) == Approx(0.1450364317288277));
    CHECK(std::imag(values[7]) == Approx(0.1499844328343919));

    // Verifying values of SPO 8
    CHECK(std::real(values[8]) == Approx(0.1533421330529442));
    CHECK(std::imag(values[8]) == Approx(0.09647361404443654));

    // Verifying values of SPO 9
    CHECK(std::real(values[9]) == Approx(-8.187964194921162e-13));
    CHECK(std::imag(values[9]) == Approx(4.4221050437064805e-13));

    // Verifying values of SPO 10
    CHECK(std::real(values[10]) == Approx(4.14457530803798e-12));
    CHECK(std::imag(values[10]) == Approx(-3.1273247862003916e-13));

    // Verifying values of SPO 11
    CHECK(std::real(values[11]) == Approx(-0.23130832819832292));
    CHECK(std::imag(values[11]) == Approx(-0.000920632077534666));

    // Verifying values of SPO 12
    CHECK(std::real(values[12]) == Approx(2.3089689879702785e-13));
    CHECK(std::imag(values[12]) == Approx(8.097805194661028e-13));

    // Verifying values of SPO 13
    CHECK(std::real(values[13]) == Approx(-1.2650332172739602e-12));
    CHECK(std::imag(values[13]) == Approx(-1.7846488183430846e-13));

    // Verifying values of SPO 14
    CHECK(std::real(values[14]) == Approx(-1.4239386578211e-12));
    CHECK(std::imag(values[14]) == Approx(1.6467786336155512e-12));

    // Verifying values of SPO 15
    CHECK(std::real(values[15]) == Approx(3.445370725198817e-12));
    CHECK(std::imag(values[15]) == Approx(-2.88321103094349e-12));

    // Verifying values of SPO 16
    CHECK(std::real(values[16]) == Approx(0.06850124380096241));
    CHECK(std::imag(values[16]) == Approx(-0.004634947034247484));

    // Verifying values of SPO 17
    CHECK(std::real(values[17]) == Approx(0.35713027737573216));
    CHECK(std::imag(values[17]) == Approx(0.09047102606218091));

    // Verifying values of SPO 18
    CHECK(std::real(values[18]) == Approx(2.2383223715827679e-13));
    CHECK(std::imag(values[18]) == Approx(9.967200661795276e-14));

    // Verifying values of SPO 19
    CHECK(std::real(values[19]) == Approx(9.707838699186186e-12));
    CHECK(std::imag(values[19]) == Approx(5.315903969755244e-13));

    // Verifying values of SPO 20
    CHECK(std::real(values[20]) == Approx(0.24626463443252364));
    CHECK(std::imag(values[20]) == Approx(-0.07802697773073676));

    // Verifying values of SPO 21
    CHECK(std::real(values[21]) == Approx(-6.978536668841118e-13));
    CHECK(std::imag(values[21]) == Approx(2.91436579306753e-13));

    // Verifying values of SPO 22
    CHECK(std::real(values[22]) == Approx(1.3880337858309117e-12));
    CHECK(std::imag(values[22]) == Approx(-2.2989839200496397e-12));

    // Verifying values of SPO 23
    CHECK(std::real(values[23]) == Approx(-1.4148543446437055e-12));
    CHECK(std::imag(values[23]) == Approx(3.6835638711982286e-13));

    // Verifying values of SPO 24
    CHECK(std::real(values[24]) == Approx(-5.500253025100187e-13));
    CHECK(std::imag(values[24]) == Approx(-1.235497815173411e-12));

    // Verifying values of SPO 25
    CHECK(std::real(values[25]) == Approx(0.7850948237148717));
    CHECK(std::imag(values[25]) == Approx(-0.6716776823047774));

    //Move electron 0 to position [[-3.333334 -3.333334 -3.333334]] a.u.:
    elec.R[0] = {-3.333334, -3.333334, -3.333334};
    elec.update();
    sposet->evaluateValue(elec, 0, values);

    // Position [[-3.333334 -3.333334 -3.333334]] a.u.
    // Verifying values of SPO 0
    CHECK(std::real(values[0]) == Approx(-0.06005230809177282));
    CHECK(std::imag(values[0]) == Approx(-0.005290783996832645));

    // Verifying values of SPO 1
    CHECK(std::real(values[1]) == Approx(0.04593960387952771));
    CHECK(std::imag(values[1]) == Approx(0.03337244273082512));

    // Verifying values of SPO 2
    CHECK(std::real(values[2]) == Approx(2.1968109839728915e-13));
    CHECK(std::imag(values[2]) == Approx(-8.417851376747011e-14));

    // Verifying values of SPO 3
    CHECK(std::real(values[3]) == Approx(-8.999305207334697e-13));
    CHECK(std::imag(values[3]) == Approx(2.0359793834210627e-13));

    // Verifying values of SPO 4
    CHECK(std::real(values[4]) == Approx(0.018164912111658126));
    CHECK(std::imag(values[4]) == Approx(-0.07922559625400716));

    // Verifying values of SPO 5
    CHECK(std::real(values[5]) == Approx(1.4349914486982305e-13));
    CHECK(std::imag(values[5]) == Approx(2.9226239484116607e-12));

    // Verifying values of SPO 6
    CHECK(std::real(values[6]) == Approx(-1.1288736058805674e-13));
    CHECK(std::imag(values[6]) == Approx(-6.832621491132385e-13));

    // Verifying values of SPO 7
    CHECK(std::real(values[7]) == Approx(0.1651619894114805));
    CHECK(std::imag(values[7]) == Approx(-0.06134476438049227));

    // Verifying values of SPO 8
    CHECK(std::real(values[8]) == Approx(0.14028043757888803));
    CHECK(std::imag(values[8]) == Approx(-0.10727459702035165));

    // Verifying values of SPO 9
    CHECK(std::real(values[9]) == Approx(7.288215170092265e-13));
    CHECK(std::imag(values[9]) == Approx(-6.500147642486826e-13));

    // Verifying values of SPO 10
    CHECK(std::real(values[10]) == Approx(-2.3690801924617754e-12));
    CHECK(std::imag(values[10]) == Approx(1.2809042021000265e-12));

    // Verifying values of SPO 11
    CHECK(std::real(values[11]) == Approx(0.17134778976483186));
    CHECK(std::imag(values[11]) == Approx(-0.09873043450786173));

    // Verifying values of SPO 12
    CHECK(std::real(values[12]) == Approx(-4.721136675333712e-14));
    CHECK(std::imag(values[12]) == Approx(1.479762495375543e-14));

    // Verifying values of SPO 13
    CHECK(std::real(values[13]) == Approx(1.827221642785641e-13));
    CHECK(std::imag(values[13]) == Approx(-3.08052194664315e-14));

    // Verifying values of SPO 14
    CHECK(std::real(values[14]) == Approx(-4.352638042034029e-13));
    CHECK(std::imag(values[14]) == Approx(1.8446439037660834e-12));

    // Verifying values of SPO 15
    CHECK(std::real(values[15]) == Approx(6.46854097962043e-13));
    CHECK(std::imag(values[15]) == Approx(-4.927302489657481e-12));

    // Verifying values of SPO 16
    CHECK(std::real(values[16]) == Approx(0.007153805199742103));
    CHECK(std::imag(values[16]) == Approx(-0.09671197376753325));

    // Verifying values of SPO 17
    CHECK(std::real(values[17]) == Approx(0.0127598393467023));
    CHECK(std::imag(values[17]) == Approx(0.16334397744406476));

    // Verifying values of SPO 18
    CHECK(std::real(values[18]) == Approx(-6.968514298788527e-14));
    CHECK(std::imag(values[18]) == Approx(6.594685735382753e-13));

    // Verifying values of SPO 19
    CHECK(std::real(values[19]) == Approx(4.700545509464493e-13));
    CHECK(std::imag(values[19]) == Approx(4.414564200230628e-12));

    // Verifying values of SPO 20
    CHECK(std::real(values[20]) == Approx(0.04159487544411769));
    CHECK(std::imag(values[20]) == Approx(-0.1385550610888857));

    // Verifying values of SPO 21
    CHECK(std::real(values[21]) == Approx(-5.91423394723593e-13));
    CHECK(std::imag(values[21]) == Approx(-4.260524213468368e-14));

    // Verifying values of SPO 22
    CHECK(std::real(values[22]) == Approx(1.554485706631173e-12));
    CHECK(std::imag(values[22]) == Approx(1.0536316828100446e-12));

    // Verifying values of SPO 23
    CHECK(std::real(values[23]) == Approx(1.2028225633590926e-13));
    CHECK(std::imag(values[23]) == Approx(-2.8023416921979087e-13));

    // Verifying values of SPO 24
    CHECK(std::real(values[24]) == Approx(7.943472267278781e-13));
    CHECK(std::imag(values[24]) == Approx(-1.860109288800894e-13));

    // Verifying values of SPO 25
    CHECK(std::real(values[25]) == Approx(-0.02037392105518354));
    CHECK(std::imag(values[25]) == Approx(-0.057434079996872056));

    //Move electron 0 to position [[-9.99999999e-07 -9.99999999e-07 -9.99999999e-07]] a.u.:
    elec.R[0] = {-9.999999992515995e-07, -9.999999992515995e-07, -9.999999992515995e-07};
    elec.update();
    sposet->evaluateValue(elec, 0, values);

    // Position [[-9.99999999e-07 -9.99999999e-07 -9.99999999e-07]] a.u.
    // Verifying values of SPO 0
    CHECK(std::real(values[0]) == Approx(0.10167888698741122));
    CHECK(std::imag(values[0]) == Approx(-0.005941230707015811));

    // Verifying values of SPO 1
    CHECK(std::real(values[1]) == Approx(0.06770487558800753));
    CHECK(std::imag(values[1]) == Approx(0.008637814352396151));

    // Verifying values of SPO 2
    CHECK(std::real(values[2]) == Approx(3.60922270259699e-13));
    CHECK(std::imag(values[2]) == Approx(-5.756254305688054e-14));

    // Verifying values of SPO 3
    CHECK(std::real(values[3]) == Approx(-1.5147241100318388e-12));
    CHECK(std::imag(values[3]) == Approx(4.370202116763758e-14));

    // Verifying values of SPO 4
    CHECK(std::real(values[4]) == Approx(0.1285247939510426));
    CHECK(std::imag(values[4]) == Approx(-0.010293562806552263));

    // Verifying values of SPO 5
    CHECK(std::real(values[5]) == Approx(-3.1382097441498023e-12));
    CHECK(std::imag(values[5]) == Approx(5.680356358934007e-13));

    // Verifying values of SPO 6
    CHECK(std::real(values[6]) == Approx(8.714109078422965e-13));
    CHECK(std::imag(values[6]) == Approx(-1.8866876919070565e-13));

    // Verifying values of SPO 7
    CHECK(std::real(values[7]) == Approx(0.0787451415811546));
    CHECK(std::imag(values[7]) == Approx(0.00141109567072648));

    // Verifying values of SPO 8
    CHECK(std::real(values[8]) == Approx(-0.0387351183536941));
    CHECK(std::imag(values[8]) == Approx(0.012263153973258889));

    // Verifying values of SPO 9
    CHECK(std::real(values[9]) == Approx(-4.3274845513970603e-14));
    CHECK(std::imag(values[9]) == Approx(-9.283134158055235e-14));

    // Verifying values of SPO 10
    CHECK(std::real(values[10]) == Approx(2.4316486325254445e-13));
    CHECK(std::imag(values[10]) == Approx(1.6584216636762436e-13));

    // Verifying values of SPO 11
    CHECK(std::real(values[11]) == Approx(-0.010875903895641862));
    CHECK(std::imag(values[11]) == Approx(0.04714572895763401));

    // Verifying values of SPO 12
    CHECK(std::real(values[12]) == Approx(2.0172275308035739e-13));
    CHECK(std::imag(values[12]) == Approx(5.497217874676079e-13));

    // Verifying values of SPO 13
    CHECK(std::real(values[13]) == Approx(-8.496293946065942e-13));
    CHECK(std::imag(values[13]) == Approx(-1.036705443495618e-13));

    // Verifying values of SPO 14
    CHECK(std::real(values[14]) == Approx(-2.263782260614978e-12));
    CHECK(std::imag(values[14]) == Approx(5.795082295856767e-13));

    // Verifying values of SPO 15
    CHECK(std::real(values[15]) == Approx(6.377089828402728e-12));
    CHECK(std::imag(values[15]) == Approx(-6.716103368246984e-13));

    // Verifying values of SPO 16
    CHECK(std::real(values[16]) == Approx(0.12847308968746957));
    CHECK(std::imag(values[16]) == Approx(0.02035282496639674));

    // Verifying values of SPO 17
    CHECK(std::real(values[17]) == Approx(0.1737553721002816));
    CHECK(std::imag(values[17]) == Approx(-0.0376579821006186));

    // Verifying values of SPO 18
    CHECK(std::real(values[18]) == Approx(-1.4876446427583875e-13));
    CHECK(std::imag(values[18]) == Approx(-3.7704344851099533e-13));

    // Verifying values of SPO 19
    CHECK(std::real(values[19]) == Approx(4.382987028924654e-12));
    CHECK(std::imag(values[19]) == Approx(-2.5937429287598488e-12));

    // Verifying values of SPO 20
    CHECK(std::real(values[20]) == Approx(0.15399434198150766));
    CHECK(std::imag(values[20]) == Approx(-0.02568058890861615));

    // Verifying values of SPO 21
    CHECK(std::real(values[21]) == Approx(-1.869012757649718e-13));
    CHECK(std::imag(values[21]) == Approx(2.032548120769792e-13));

    // Verifying values of SPO 22
    CHECK(std::real(values[22]) == Approx(-9.61637020079959e-13));
    CHECK(std::imag(values[22]) == Approx(-1.8784349076636863e-12));

    // Verifying values of SPO 23
    CHECK(std::real(values[23]) == Approx(-1.0113611337362861e-12));
    CHECK(std::imag(values[23]) == Approx(1.0432885024476444e-12));

    // Verifying values of SPO 24
    CHECK(std::real(values[24]) == Approx(-8.348460811998449e-13));
    CHECK(std::imag(values[24]) == Approx(-1.0209888494617845e-13));

    // Verifying values of SPO 25
    CHECK(std::real(values[25]) == Approx(0.8037234583780705));
    CHECK(std::imag(values[25]) == Approx(-0.8579924081605256));

    //Move electron 0 to position [[3.333332 3.333332 3.333332]] a.u.:
    elec.R[0] = {3.3333320000000004, 3.3333320000000004, 3.3333320000000004};
    elec.update();
    sposet->evaluateValue(elec, 0, values);

    // Position [[3.333332 3.333332 3.333332]] a.u.
    // Verifying values of SPO 0
    CHECK(std::real(values[0]) == Approx(-0.059806620261567495));
    CHECK(std::imag(values[0]) == Approx(0.0014605026493625755));

    // Verifying values of SPO 1
    CHECK(std::real(values[1]) == Approx(0.042130656010843565));
    CHECK(std::imag(values[1]) == Approx(0.041154352141271694));

    // Verifying values of SPO 2
    CHECK(std::real(values[2]) == Approx(2.299461077958894e-13));
    CHECK(std::imag(values[2]) == Approx(-9.228330396886522e-14));

    // Verifying values of SPO 3
    CHECK(std::real(values[3]) == Approx(-9.411403950013916e-13));
    CHECK(std::imag(values[3]) == Approx(2.373896446652552e-13));

    // Verifying values of SPO 4
    CHECK(std::real(values[4]) == Approx(0.022449104164198187));
    CHECK(std::imag(values[4]) == Approx(-0.08741397581582212));

    // Verifying values of SPO 5
    CHECK(std::real(values[5]) == Approx(5.8607649950285695e-15));
    CHECK(std::imag(values[5]) == Approx(3.172440606911535e-12));

    // Verifying values of SPO 6
    CHECK(std::real(values[6]) == Approx(-7.517818458469839e-14));
    CHECK(std::imag(values[6]) == Approx(-7.526353676741086e-13));

    // Verifying values of SPO 7
    CHECK(std::real(values[7]) == Approx(0.16660016621038506));
    CHECK(std::imag(values[7]) == Approx(-0.05698359576596997));

    // Verifying values of SPO 8
    CHECK(std::real(values[8]) == Approx(0.13740625808310925));
    CHECK(std::imag(values[8]) == Approx(-0.10946922834461466));

    // Verifying values of SPO 9
    CHECK(std::real(values[9]) == Approx(7.572904391658913e-13));
    CHECK(std::imag(values[9]) == Approx(-6.606785411995795e-13));

    // Verifying values of SPO 10
    CHECK(std::real(values[10]) == Approx(-2.4508546356377402e-12));
    CHECK(std::imag(values[10]) == Approx(1.2663325239134368e-12));

    // Verifying values of SPO 11
    CHECK(std::real(values[11]) == Approx(0.17681058034809968));
    CHECK(std::imag(values[11]) == Approx(-0.09275809690899624));

    // Verifying values of SPO 12
    CHECK(std::real(values[12]) == Approx(-2.9056613057169995e-14));
    CHECK(std::imag(values[12]) == Approx(4.9557581445141706e-14));

    // Verifying values of SPO 13
    CHECK(std::real(values[13]) == Approx(1.2658321585137323e-13));
    CHECK(std::imag(values[13]) == Approx(1.070843942851782e-14));

    // Verifying values of SPO 14
    CHECK(std::real(values[14]) == Approx(-8.521829595450246e-14));
    CHECK(std::imag(values[14]) == Approx(1.77439224452637e-12));

    // Verifying values of SPO 15
    CHECK(std::real(values[15]) == Approx(-3.6150944959863987e-13));
    CHECK(std::imag(values[15]) == Approx(-4.5876243176725545e-12));

    // Verifying values of SPO 16
    CHECK(std::real(values[16]) == Approx(-0.014036906825284585));
    CHECK(std::imag(values[16]) == Approx(-0.08614468966547723));

    // Verifying values of SPO 17
    CHECK(std::real(values[17]) == Approx(0.033216162124121054));
    CHECK(std::imag(values[17]) == Approx(0.18639424345387834));

    // Verifying values of SPO 18
    CHECK(std::real(values[18]) == Approx(-4.552953546266951e-14));
    CHECK(std::imag(values[18]) == Approx(6.769691296399057e-13));

    // Verifying values of SPO 19
    CHECK(std::real(values[19]) == Approx(1.0413475613943049e-12));
    CHECK(std::imag(values[19]) == Approx(4.9922947429389975e-12));

    // Verifying values of SPO 20
    CHECK(std::real(values[20]) == Approx(0.049807632374415926));
    CHECK(std::imag(values[20]) == Approx(-0.11666665209986808));

    // Verifying values of SPO 21
    CHECK(std::real(values[21]) == Approx(-6.182341843173099e-13));
    CHECK(std::imag(values[21]) == Approx(-6.314824100072268e-14));

    // Verifying values of SPO 22
    CHECK(std::real(values[22]) == Approx(1.7345326427769266e-12));
    CHECK(std::imag(values[22]) == Approx(1.094659994231126e-12));

    // Verifying values of SPO 23
    CHECK(std::real(values[23]) == Approx(1.290911743878159e-13));
    CHECK(std::imag(values[23]) == Approx(-3.4848512356417114e-13));

    // Verifying values of SPO 24
    CHECK(std::real(values[24]) == Approx(8.886571862605712e-13));
    CHECK(std::imag(values[24]) == Approx(-2.685212860435276e-13));

    // Verifying values of SPO 25
    CHECK(std::real(values[25]) == Approx(-0.02637454702199341));
    CHECK(std::imag(values[25]) == Approx(-0.08028180462518811));

    //Move electron 0 to position [[6.666665 6.666665 6.666665]] a.u.:
    elec.R[0] = {6.666665000000002, 6.666665000000002, 6.666665000000002};
    elec.update();
    sposet->evaluateValue(elec, 0, values);

    // Position [[6.666665 6.666665 6.666665]] a.u.
    // Verifying values of SPO 0
    CHECK(std::real(values[0]) == Approx(0.11380752148567085));
    CHECK(std::imag(values[0]) == Approx(-0.04390587226150721));

    // Verifying values of SPO 1
    CHECK(std::real(values[1]) == Approx(0.02588030482486917));
    CHECK(std::imag(values[1]) == Approx(0.10687921643358252));

    // Verifying values of SPO 2
    CHECK(std::real(values[2]) == Approx(3.197341334549546e-13));
    CHECK(std::imag(values[2]) == Approx(-2.3414238599544394e-14));

    // Verifying values of SPO 3
    CHECK(std::real(values[3]) == Approx(-1.3703920844638083e-12));
    CHECK(std::imag(values[3]) == Approx(-4.923708702683163e-14));

    // Verifying values of SPO 4
    CHECK(std::real(values[4]) == Approx(0.18010843596428783));
    CHECK(std::imag(values[4]) == Approx(0.04962376866516952));

    // Verifying values of SPO 5
    CHECK(std::real(values[5]) == Approx(-4.672976839154819e-12));
    CHECK(std::imag(values[5]) == Approx(-1.544795977090896e-12));

    // Verifying values of SPO 6
    CHECK(std::real(values[6]) == Approx(1.2509722576569074e-12));
    CHECK(std::imag(values[6]) == Approx(3.563501771870871e-13));

    // Verifying values of SPO 7
    CHECK(std::real(values[7]) == Approx(0.010394738060449391));
    CHECK(std::imag(values[7]) == Approx(-0.15080653874439975));

    // Verifying values of SPO 8
    CHECK(std::real(values[8]) == Approx(-0.22742833831292314));
    CHECK(std::imag(values[8]) == Approx(-0.08681115895058802));

    // Verifying values of SPO 9
    CHECK(std::real(values[9]) == Approx(7.017990606811553e-13));
    CHECK(std::imag(values[9]) == Approx(-6.006243721193688e-13));

    // Verifying values of SPO 10
    CHECK(std::real(values[10]) == Approx(-3.5441754061629804e-12));
    CHECK(std::imag(values[10]) == Approx(5.510674056680197e-13));

    // Verifying values of SPO 11
    CHECK(std::real(values[11]) == Approx(0.19602654856168172));
    CHECK(std::imag(values[11]) == Approx(0.08793147752366054));

    // Verifying values of SPO 12
    CHECK(std::real(values[12]) == Approx(1.1100410142953716e-13));
    CHECK(std::imag(values[12]) == Approx(2.1529784776147745e-13));

    // Verifying values of SPO 13
    CHECK(std::real(values[13]) == Approx(-3.1113994995362083e-13));
    CHECK(std::imag(values[13]) == Approx(-9.16124845162143e-14));

    // Verifying values of SPO 14
    CHECK(std::real(values[14]) == Approx(-2.8425823215546873e-12));
    CHECK(std::imag(values[14]) == Approx(-5.967361937077563e-13));

    // Verifying values of SPO 15
    CHECK(std::real(values[15]) == Approx(8.500061674827252e-12));
    CHECK(std::imag(values[15]) == Approx(1.6117350650343773e-12));

    // Verifying values of SPO 16
    CHECK(std::real(values[16]) == Approx(0.1685048554426682));
    CHECK(std::imag(values[16]) == Approx(0.040751301285559566));

    // Verifying values of SPO 17
    CHECK(std::real(values[17]) == Approx(-0.05992911952275292));
    CHECK(std::imag(values[17]) == Approx(-0.147726013001218));

    // Verifying values of SPO 18
    CHECK(std::real(values[18]) == Approx(-6.090732565369773e-13));
    CHECK(std::imag(values[18]) == Approx(-7.443355801535639e-13));

    // Verifying values of SPO 19
    CHECK(std::real(values[19]) == Approx(-2.2154083501205196e-12));
    CHECK(std::imag(values[19]) == Approx(-5.02729118133428e-12));

    // Verifying values of SPO 20
    CHECK(std::real(values[20]) == Approx(0.061780347627032536));
    CHECK(std::imag(values[20]) == Approx(0.01686579925949514));

    // Verifying values of SPO 21
    CHECK(std::real(values[21]) == Approx(3.0787695380514886e-13));
    CHECK(std::imag(values[21]) == Approx(1.6918178698834226e-14));

    // Verifying values of SPO 22
    CHECK(std::real(values[22]) == Approx(-3.221671335678293e-12));
    CHECK(std::imag(values[22]) == Approx(-9.562454010396891e-13));

    // Verifying values of SPO 23
    CHECK(std::real(values[23]) == Approx(-4.3583890429925625e-13));
    CHECK(std::imag(values[23]) == Approx(1.578955716802118e-12));

    // Verifying values of SPO 24
    CHECK(std::real(values[24]) == Approx(-9.202570529310635e-13));
    CHECK(std::imag(values[24]) == Approx(1.13342674089293e-12));

    // Verifying values of SPO 25
    CHECK(std::real(values[25]) == Approx(0.7098778186417222));
    CHECK(std::imag(values[25]) == Approx(-0.928839302822032));

    //Move electron 0 to position [[9.999998 9.999998 9.999998]] a.u.:
    elec.R[0] = {9.999998000000001, 9.999998000000001, 9.999998000000001};
    elec.update();
    sposet->evaluateValue(elec, 0, values);

    // Position [[9.999998 9.999998 9.999998]] a.u.
    // Verifying values of SPO 0
    CHECK(std::real(values[0]) == Approx(-0.05950698756399922));
    CHECK(std::imag(values[0]) == Approx(0.008451159090256224));

    // Verifying values of SPO 1
    CHECK(std::real(values[1]) == Approx(0.0372927266605709));
    CHECK(std::imag(values[1]) == Approx(0.04865086992861883));

    // Verifying values of SPO 2
    CHECK(std::real(values[2]) == Approx(2.3700317966038143e-13));
    CHECK(std::imag(values[2]) == Approx(-1.0025983406577301e-13));

    // Verifying values of SPO 3
    CHECK(std::real(values[3]) == Approx(-9.70793757903483e-13));
    CHECK(std::imag(values[3]) == Approx(2.724608733149554e-13));

    // Verifying values of SPO 4
    CHECK(std::real(values[4]) == Approx(0.02755063738588984));
    CHECK(std::imag(values[4]) == Approx(-0.09640122180554679));

    // Verifying values of SPO 5
    CHECK(std::real(values[5]) == Approx(-1.6269971476154967e-13));
    CHECK(std::imag(values[5]) == Approx(3.438238409269704e-12));

    // Verifying values of SPO 6
    CHECK(std::real(values[6]) == Approx(-2.855643508474324e-14));
    CHECK(std::imag(values[6]) == Approx(-8.265646196873323e-13));

    // Verifying values of SPO 7
    CHECK(std::real(values[7]) == Approx(0.16726281762463338));
    CHECK(std::imag(values[7]) == Approx(-0.052898517004949845));

    // Verifying values of SPO 8
    CHECK(std::real(values[8]) == Approx(0.13334645793969357));
    CHECK(std::imag(values[8]) == Approx(-0.10880327269811665));

    // Verifying values of SPO 9
    CHECK(std::real(values[9]) == Approx(7.692422002437098e-13));
    CHECK(std::imag(values[9]) == Approx(-6.640972494690012e-13));

    // Verifying values of SPO 10
    CHECK(std::real(values[10]) == Approx(-2.4821733211548425e-12));
    CHECK(std::imag(values[10]) == Approx(1.2520175866069816e-12));

    // Verifying values of SPO 11
    CHECK(std::real(values[11]) == Approx(0.1798235956119672));
    CHECK(std::imag(values[11]) == Approx(-0.0874643862941136));

    // Verifying values of SPO 12
    CHECK(std::real(values[12]) == Approx(-1.1709383431389981e-14));
    CHECK(std::imag(values[12]) == Approx(7.639071676987064e-14));

    // Verifying values of SPO 13
    CHECK(std::real(values[13]) == Approx(8.413148674931816e-14));
    CHECK(std::imag(values[13]) == Approx(5.638892139842643e-14));

    // Verifying values of SPO 14
    CHECK(std::real(values[14]) == Approx(3.033437215039551e-13));
    CHECK(std::imag(values[14]) == Approx(1.6158520918629484e-12));

    // Verifying values of SPO 15
    CHECK(std::real(values[15]) == Approx(-1.4472936742422837e-12));
    CHECK(std::imag(values[15]) == Approx(-4.016332839335127e-12));

    // Verifying values of SPO 16
    CHECK(std::real(values[16]) == Approx(-0.03653573483382949));
    CHECK(std::imag(values[16]) == Approx(-0.07139149065641964));

    // Verifying values of SPO 17
    CHECK(std::real(values[17]) == Approx(0.05195911753492378));
    CHECK(std::imag(values[17]) == Approx(0.20377702124340888));

    // Verifying values of SPO 18
    CHECK(std::real(values[18]) == Approx(-1.3913349264311425e-14));
    CHECK(std::imag(values[18]) == Approx(6.650238087623492e-13));

    // Verifying values of SPO 19
    CHECK(std::real(values[19]) == Approx(1.5612684760915313e-12));
    CHECK(std::imag(values[19]) == Approx(5.4326976941529405e-12));

    // Verifying values of SPO 20
    CHECK(std::real(values[20]) == Approx(0.05183727962592069));
    CHECK(std::imag(values[20]) == Approx(-0.08693036223348635));

    // Verifying values of SPO 21
    CHECK(std::real(values[21]) == Approx(-6.168889188205947e-13));
    CHECK(std::imag(values[21]) == Approx(-7.934625127721342e-14));

    // Verifying values of SPO 22
    CHECK(std::real(values[22]) == Approx(1.854426333865271e-12));
    CHECK(std::imag(values[22]) == Approx(1.1091023934392614e-12));

    // Verifying values of SPO 23
    CHECK(std::real(values[23]) == Approx(1.4450940425974687e-13));
    CHECK(std::imag(values[23]) == Approx(-4.0532507912929545e-13));

    // Verifying values of SPO 24
    CHECK(std::real(values[24]) == Approx(9.63345721944599e-13));
    CHECK(std::imag(values[24]) == Approx(-3.381600555043806e-13));

    // Verifying values of SPO 25
    CHECK(std::real(values[25]) == Approx(-0.03316664551198499));
    CHECK(std::imag(values[25]) == Approx(-0.10326287192308459));

    // END generated C++ input from Carbon1x1x1-tw1_gen_mos.py (pyscf version 1.6.2) on 2019-11-19 15:08:42.847403
  }
}

test_cartesian_ao()

void qmcplusplus::test_cartesian_ao

(

)

Definition at line 25 of file test_cartesian_ao.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), ispecies, okay, Libxml2Document::parse(), and REQUIRE().

Referenced by TEST_CASE().

{
  std::ostringstream section_name;
  section_name << "Cartesian AO ordering";

  SECTION(section_name.str())
  {
    Communicate* c = OHMMS::Controller;

    const SimulationCell simulation_cell;
    auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& elec(*elec_ptr);
    std::vector<int> agroup(2);
    agroup[0] = 1;
    elec.setName("e");
    elec.create(agroup);
    elec.R[0] = 0.0;

    SpeciesSet& tspecies     = elec.getSpeciesSet();
    int upIdx                = tspecies.addSpecies("u");
    int massIdx              = tspecies.addAttribute("mass");
    tspecies(massIdx, upIdx) = 1.0;

    auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& ions(*ions_ptr);
    ions.setName("ion0");
    ions.create({1});
    ions.R[0]            = 0.0;
    SpeciesSet& ispecies = ions.getSpeciesSet();
    int hIdx             = ispecies.addSpecies("H");
    ions.update();

    elec.addTable(ions);
    elec.update();

    Libxml2Document doc;
    bool okay = doc.parse("cartesian_order.wfnoj.xml");
    REQUIRE(okay);
    xmlNodePtr root = doc.getRoot();

    WaveFunctionComponentBuilder::PSetMap particle_set_map;
    particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
    particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

    SPOSetBuilderFactory bf(c, elec, particle_set_map);

    OhmmsXPathObject MO_base("//determinantset", doc.getXPathContext());
    REQUIRE(MO_base.size() == 1);

    const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
    auto& bb(*bb_ptr);

    OhmmsXPathObject slater_base("//determinant", doc.getXPathContext());
    auto sposet = bb.createSPOSet(slater_base[0]);

    SPOSet::ValueVector values;
    values.resize(1);

    // Call makeMove to compute the distances
    ParticleSet::SingleParticlePos newpos(0.1, -0.3, 0.2);
    elec.makeMove(0, newpos);

    sposet->evaluateValue(elec, 0, values);

    //generated from ao_order_test.py
    CHECK(values[0] == Approx(0.48224527310155046).epsilon(1E-6));
  }
}

TEST_CASE() [1/537]

qmcplusplus::TEST_CASE	(	"stdlib round"	,
		""	[numerics]
	)

Definition at line 12 of file test_stdlib.cpp.

References REQUIRE().

{
  REQUIRE(round(0.4f) == 0.0f);
  REQUIRE(round(0.6f) == 1.0f);
  REQUIRE(round(1.2f) == 1.0f);
  REQUIRE(round(1.8f) == 2.0f);
  REQUIRE(round(-1.4f) == -1.0f);
}

TEST_CASE() [2/537]

qmcplusplus::TEST_CASE	(	"TWFGrads"	,
		""	[QMCWaveFunctions]
	)

Definition at line 17 of file test_TWFGrads.cpp.

References CHECK(), POS, POS_SPIN, and REQUIRE().

{
  {
    constexpr auto CT = CoordsType::POS;
    auto grads        = TWFGrads<CT>(3);
    REQUIRE(grads.grads_positions.size() == 3);

    grads.grads_positions[0] = QMCTraits::GradType({0.1, 0.2, 0.3});
    grads.grads_positions[1] = QMCTraits::GradType({0.4, 0.5, 0.6});
    grads.grads_positions[2] = QMCTraits::GradType({0.7, 0.8, 0.9});

    auto shift               = TWFGrads<CT>(3);
    shift.grads_positions[0] = QMCTraits::GradType({1.0, 1.0, 1.0});
    shift.grads_positions[1] = QMCTraits::GradType({1.0, 1.0, 1.0});
    shift.grads_positions[2] = QMCTraits::GradType({1.0, 1.0, 1.0});

    grads += shift;
#ifdef QMC_COMPLEX
    CHECK(grads.grads_positions[0][0] == ComplexApprox(QMCTraits::ValueType(1.1, 0.0)));
    CHECK(grads.grads_positions[0][1] == ComplexApprox(QMCTraits::ValueType(1.2, 0.0)));
    CHECK(grads.grads_positions[0][2] == ComplexApprox(QMCTraits::ValueType(1.3, 0.0)));
    CHECK(grads.grads_positions[1][0] == ComplexApprox(QMCTraits::ValueType(1.4, 0.0)));
    CHECK(grads.grads_positions[1][1] == ComplexApprox(QMCTraits::ValueType(1.5, 0.0)));
    CHECK(grads.grads_positions[1][2] == ComplexApprox(QMCTraits::ValueType(1.6, 0.0)));
    CHECK(grads.grads_positions[2][0] == ComplexApprox(QMCTraits::ValueType(1.7, 0.0)));
    CHECK(grads.grads_positions[2][1] == ComplexApprox(QMCTraits::ValueType(1.8, 0.0)));
    CHECK(grads.grads_positions[2][2] == ComplexApprox(QMCTraits::ValueType(1.9, 0.0)));
#else
    CHECK(grads.grads_positions[0][0] == Approx(1.1));
    CHECK(grads.grads_positions[0][1] == Approx(1.2));
    CHECK(grads.grads_positions[0][2] == Approx(1.3));
    CHECK(grads.grads_positions[1][0] == Approx(1.4));
    CHECK(grads.grads_positions[1][1] == Approx(1.5));
    CHECK(grads.grads_positions[1][2] == Approx(1.6));
    CHECK(grads.grads_positions[2][0] == Approx(1.7));
    CHECK(grads.grads_positions[2][1] == Approx(1.8));
    CHECK(grads.grads_positions[2][2] == Approx(1.9));
#endif
  }
  {
    constexpr auto CT = CoordsType::POS_SPIN;
    auto grads        = TWFGrads<CT>(2);
    REQUIRE(grads.grads_positions.size() == 2);
    REQUIRE(grads.grads_spins.size() == 2);
    grads.grads_positions[0] = QMCTraits::GradType({0.1, 0.2, 0.3});
    grads.grads_positions[1] = QMCTraits::GradType({0.4, 0.5, 0.6});
    grads.grads_spins[0]     = QMCTraits::ComplexType(0.7, 0.8);
    grads.grads_spins[1]     = QMCTraits::ComplexType(0.9, 1.0);

    auto shift               = TWFGrads<CT>(2);
    shift.grads_positions[0] = QMCTraits::GradType({1.0, 1.0, 1.0});
    shift.grads_positions[1] = QMCTraits::GradType({1.0, 1.0, 1.0});
    shift.grads_spins[0]     = QMCTraits::ComplexType(1.0, 0.0);
    shift.grads_spins[1]     = QMCTraits::ComplexType(1.0, 0.0);

    grads += shift;
#ifdef QMC_COMPLEX
    CHECK(grads.grads_positions[0][0] == ComplexApprox(QMCTraits::ValueType(1.1, 0.0)));
    CHECK(grads.grads_positions[0][1] == ComplexApprox(QMCTraits::ValueType(1.2, 0.0)));
    CHECK(grads.grads_positions[0][2] == ComplexApprox(QMCTraits::ValueType(1.3, 0.0)));
    CHECK(grads.grads_positions[1][0] == ComplexApprox(QMCTraits::ValueType(1.4, 0.0)));
    CHECK(grads.grads_positions[1][1] == ComplexApprox(QMCTraits::ValueType(1.5, 0.0)));
    CHECK(grads.grads_positions[1][2] == ComplexApprox(QMCTraits::ValueType(1.6, 0.0)));
#else
    CHECK(grads.grads_positions[0][0] == Approx(1.1));
    CHECK(grads.grads_positions[0][1] == Approx(1.2));
    CHECK(grads.grads_positions[0][2] == Approx(1.3));
    CHECK(grads.grads_positions[1][0] == Approx(1.4));
    CHECK(grads.grads_positions[1][1] == Approx(1.5));
    CHECK(grads.grads_positions[1][2] == Approx(1.6));
#endif
    CHECK(grads.grads_spins[0] == ComplexApprox(QMCTraits::ComplexType(1.7, 0.8)));
    CHECK(grads.grads_spins[1] == ComplexApprox(QMCTraits::ComplexType(1.9, 1.0)));
  }
}

TEST_CASE() [3/537]

qmcplusplus::TEST_CASE	(	"StlPrettyPrint"	,
		""	[utilities]
	)

Definition at line 18 of file test_StlPrettyPrint.cpp.

References CHECK().

{
  std::ostringstream msg;
  std::vector<int> vec;

  msg << vec;
  CHECK(msg.str() == "[]");

  msg.str(std::string());
  vec = {4, 4, 3, 3};
  msg << vec;
  CHECK(msg.str() == "[4(x2), 3(x2)]");

  msg.str(std::string());
  vec = {4, 4, 3};
  msg << vec;
  CHECK(msg.str() == "[4(x2), 3]");

  msg.str(std::string());
  vec = {4, 3, 3};
  msg << vec;
  CHECK(msg.str() == "[4, 3(x2)]");

  msg.str(std::string());
  vec = {4, 3, 2};
  msg << vec;
  CHECK(msg.str() == "[4, 3, 2]");
}

TEST_CASE() [4/537]

qmcplusplus::TEST_CASE	(	"test_communicate_split_one"	,
		""	[message]
	)

Definition at line 18 of file test_communciate.cpp.

References OHMMS::Controller, and REQUIRE().

{
  Communicate* c = OHMMS::Controller;

  auto c2 = std::make_unique<Communicate>(*c, 1);

  REQUIRE(c2->size() == c->size());
  REQUIRE(c2->rank() == c->rank());

  if (c->rank() == 0)
  {
    REQUIRE(c2->isGroupLeader() == true);
    auto GroupLeaderComm = c2->getGroupLeaderComm();
    REQUIRE(GroupLeaderComm != nullptr);
    REQUIRE(GroupLeaderComm->size() == 1);
    REQUIRE(GroupLeaderComm->rank() == 0);
  }
  else
  {
    REQUIRE(c2->isGroupLeader() == false);
    REQUIRE(c2->getGroupLeaderComm() == nullptr);
  }

  std::string real_name = c->getName();

  std::string name = "myname";
  c->setName(name);
  REQUIRE(c->getName() == name);

  std::string other_name = "myothername";
  c->setName(other_name.data(), other_name.size());
  REQUIRE(c->getName() == other_name);

  c->setName(real_name);
}

TEST_CASE() [5/537]

qmcplusplus::TEST_CASE	(	"SizeLimitedDataQueue"	,
		""	[estimators]
	)

Definition at line 18 of file test_SizeLimitedDataQueue.cpp.

References CHECK(), SizeLimitedDataQueue< T, NUM_FIELDS >::push(), SizeLimitedDataQueue< T, NUM_FIELDS >::size(), and SizeLimitedDataQueue< T, NUM_FIELDS >::weighted_avg().

{
  SizeLimitedDataQueue<double, 1> weight_and_energy(3);
  CHECK(weight_and_energy.size() == 0);
  {
    weight_and_energy.push({1.0, {2.0}});
    CHECK(weight_and_energy.size() == 1);
    auto avg = weight_and_energy.weighted_avg();
    CHECK(Approx(avg[0]) == 2.0);
  }
  {
    weight_and_energy.push({3.0, {1.0}});
    CHECK(weight_and_energy.size() == 2);
    auto avg = weight_and_energy.weighted_avg();
    CHECK(Approx(avg[0]) == 1.25);
  }
  {
    SizeLimitedDataQueue<double, 1>::HistoryElement temp{0.5, {3.0}};
    weight_and_energy.push(std::move(temp));
    CHECK(weight_and_energy.size() == 3);
    auto avg = weight_and_energy.weighted_avg();
    CHECK(Approx(avg[0]) == 1.444444444);
  }
  {
    weight_and_energy.push({0.5, {3.0}});
    CHECK(weight_and_energy.size() == 3);
    auto avg = weight_and_energy.weighted_avg();
    CHECK(Approx(avg[0]) == 1.5);
  }
}

TEST_CASE() [6/537]

qmcplusplus::TEST_CASE	(	"Taus"	,
		""	[Particle]
	)

Definition at line 18 of file test_TauParams.cpp.

References CHECK().

{
  auto tau       = 1.0;
  auto invmass   = 0.2;
  auto spin_mass = 0.5;

  TauParams<QMCTraits::RealType, CoordsType::POS> taus_rs(tau, invmass, spin_mass);
  CHECK(Approx(taus_rs.tauovermass) == 0.2);
  CHECK(Approx(taus_rs.oneover2tau) == 2.5);
  CHECK(Approx(taus_rs.sqrttau) == 0.447213595499957927703605);

  TauParams<QMCTraits::RealType, CoordsType::POS_SPIN> taus_rsspins(tau, invmass, spin_mass);
  CHECK(Approx(taus_rsspins.spin_tauovermass) == 0.4);
  CHECK(Approx(taus_rsspins.spin_oneover2tau) == 1.25);
  CHECK(Approx(taus_rsspins.spin_sqrttau) == 0.632455532033675882352952);
}

TEST_CASE() [7/537]

qmcplusplus::TEST_CASE	(	"NaNguard"	,
		""	[wavefunction]
	)

Definition at line 19 of file test_NaNguard.cpp.

References NaNguard::checkOneParticleGradients(), NaNguard::checkOneParticleRatio(), and sqrt().

{
  const QMCTraits::ValueType const_nan = std::sqrt(-1.0);
  CHECK_THROWS_WITH(NaNguard::checkOneParticleRatio(const_nan, "unit test"), Catch::Matchers::Contains("NaNguard::checkOneParticleRatio"));
  CHECK_NOTHROW(NaNguard::checkOneParticleRatio(0.0, "unit test"));
  CHECK_THROWS_WITH(NaNguard::checkOneParticleGradients({const_nan, -const_nan, const_nan}, "unit test"), Catch::Matchers::Contains("NaNguard::checkOneParticleGradients"));
  CHECK_NOTHROW(NaNguard::checkOneParticleGradients({0.0,0.0,0.0}, "unit test"));
}

TEST_CASE() [8/537]

qmcplusplus::TEST_CASE	(	"Bessel"	,
		""	[numerics]
	)

Definition at line 19 of file test_bessel.cpp.

References bessel_steed_array_cpu(), CHECK(), and qmcplusplus::Units::charge::e.

{
  double bessel_array[100];
  bessel_steed_array_cpu(10, 1.0, bessel_array);

  CHECK(bessel_array[0] == Approx(0.84147098480789650670));
  CHECK(bessel_array[1] == Approx(0.30116867893975678925));
  CHECK(bessel_array[3] == Approx(9.006581117112515480e-03));
  CHECK(bessel_array[5] == Approx(9.256115861125815763e-05));
  CHECK(bessel_array[7] == Approx(4.790134198739488623e-07));
  CHECK(bessel_array[10] == Approx(7.116552640047313024e-11));
}

TEST_CASE() [9/537]

qmcplusplus::TEST_CASE	(	"test oneDimCubicSplineLinearGrid"	,
		""	[numerics]
	)

Definition at line 19 of file test_OneDimCubicSplineLinearGrid.cpp.

References CHECK(), n, OneDimCubicSpline< Td, Tg, CTd, CTg >::spline(), and OneDimCubicSpline< Td, Tg, CTd, CTg >::splint().

{
  const int n               = 3;
  std::vector<double> yvals = {1.0, 2.0, 1.5};

  auto grid = std::make_unique<LinearGrid<double>>();
  grid->set(0.5, 2.0, n);

  OneDimCubicSpline<double> cubic_spline(std::move(grid), yvals);

  int imin = 0;
  int imax = 3 - 1;

  double yp0 = 1.0;
  double ypn = 2.0;

  cubic_spline.spline(imin, yp0, imax, ypn);

  OneDimCubicSplineLinearGrid linear_grid_cubic_spline(cubic_spline);

  std::vector<double> check_xvals = {0.0, 0.39999999998, 0.79999999996, 1.19999999994, 1.59999999992, 1.9999999999, 2.5};
  std::vector<double> check_yvals;

  for (int i = 0; i < check_xvals.size(); i++)
  {
    double r   = check_xvals[i];
    double val = cubic_spline.splint(r);
    check_yvals.push_back(val);

    //std::cout << i << " r = " << r << " val = " << val << " " << check_yvals[i] << std::endl;
  }

  CHECK(check_yvals[0] == Approx(0.5));
  CHECK(check_yvals[1] == Approx(0.9));
  CHECK(check_yvals[2] == Approx(1.4779999999));
  CHECK(check_yvals[3] == Approx(2.0012592592));
  CHECK(check_yvals[4] == Approx(1.575851852));
  CHECK(check_yvals[5] == Approx(1.5));
  CHECK(check_yvals[6] == Approx(1.5));
}

TEST_CASE() [10/537]

qmcplusplus::TEST_CASE	(	"CheckSphericalIntegration"	,
		""	[numerics]
	)

Definition at line 19 of file test_Quadrature.cpp.

References Quadrature3D< T >::quad_ok, and REQUIRE().

{
  // Use the built-in quadrature rule check
  for (int quadrature_index = 1; quadrature_index < 9; quadrature_index++)
  {
    Quadrature3D<QMCTraits::RealType> myRule(quadrature_index, false);
    REQUIRE(myRule.quad_ok);
  }
}

TEST_CASE() [11/537]

qmcplusplus::TEST_CASE	(	"PlatformSelector"	,
		""	[platform]
	)

Definition at line 19 of file test_PlatformSelector.cpp.

References CHECK(), CPU, CUDA, OMPTARGET, PlatformSelector< KIND >::selectPlatform(), and SYCL.

{
  SECTION("CPU_OMPTARGET")
  {
#if defined(ENABLE_OFFLOAD)
    CHECK(CPUOMPTargetSelector::selectPlatform("yes") == PlatformKind::OMPTARGET);
    CHECK(CPUOMPTargetSelector::selectPlatform("") == PlatformKind::OMPTARGET);
#else
    CHECK(CPUOMPTargetSelector::selectPlatform("yes") == PlatformKind::CPU);
    CHECK(CPUOMPTargetSelector::selectPlatform("") == PlatformKind::CPU);
#endif
    CHECK(CPUOMPTargetSelector::selectPlatform("omptarget") == PlatformKind::OMPTARGET);
    CHECK(CPUOMPTargetSelector::selectPlatform("cpu") == PlatformKind::CPU);
    CHECK(CPUOMPTargetSelector::selectPlatform("no") == PlatformKind::CPU);
  }

  SECTION("CPU_OMPTARGET_CUDA")
  {
    using CPUOMPTargetCUDASelector = PlatformSelector<SelectorKind::CPU_OMPTARGET_CUDA>;
#if defined(ENABLE_CUDA)
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("yes") == PlatformKind::CUDA);
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("") == PlatformKind::CUDA);
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("cuda") == PlatformKind::CUDA);
#elif defined(ENABLE_OFFLOAD)
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("yes") == PlatformKind::OMPTARGET);
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("") == PlatformKind::OMPTARGET);
#else
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("yes") == PlatformKind::CPU);
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("") == PlatformKind::CPU);
#endif
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("omptarget") == PlatformKind::OMPTARGET);
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("cpu") == PlatformKind::CPU);
    CHECK(CPUOMPTargetCUDASelector::selectPlatform("no") == PlatformKind::CPU);
  }

  SECTION("CPU_OMPTARGET_SYCL")
  {
    using CPUOMPTargetSYCLSelector = PlatformSelector<SelectorKind::CPU_OMPTARGET_SYCL>;
#if defined(ENABLE_SYCL)
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("yes") == PlatformKind::SYCL);
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("") == PlatformKind::SYCL);
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("sycl") == PlatformKind::SYCL);
#elif defined(ENABLE_OFFLOAD)
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("yes") == PlatformKind::OMPTARGET);
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("") == PlatformKind::OMPTARGET);
#else
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("yes") == PlatformKind::CPU);
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("") == PlatformKind::CPU);
#endif
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("omptarget") == PlatformKind::OMPTARGET);
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("cpu") == PlatformKind::CPU);
    CHECK(CPUOMPTargetSYCLSelector::selectPlatform("no") == PlatformKind::CPU);
  }
}

TEST_CASE() [12/537]

qmcplusplus::TEST_CASE	(	"DTModes"	,
		""	[particle]
	)

Definition at line 19 of file test_DTModes.cpp.

References CHECK(), NEED_FULL_TABLE_ANYTIME, and NEED_TEMP_DATA_ON_HOST.

{
  DTModes modes;

  modes = DTModes::NEED_FULL_TABLE_ANYTIME | ~DTModes::NEED_TEMP_DATA_ON_HOST;

  CHECK(modes & DTModes::NEED_FULL_TABLE_ANYTIME);
  CHECK(!(modes & DTModes::NEED_TEMP_DATA_ON_HOST));
}

TEST_CASE() [13/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald Quasi2D exception"	,
		""	[hamiltonian]
	)

Definition at line 19 of file test_ewald_quasi2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), ParticleSet::getSpeciesSet(), lattice, LRCoulombSingleton::QUASI2D, ParticleSet::R, ParticleSet::setName(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0;
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.BoxBConds[2] = false; // ppn
  lattice.ndim = 2;
  lattice.R.diagonal(1.0);
  lattice.LR_dim_cutoff = 1.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({1});
  elec.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();

  CHECK_THROWS(CoulombPBCAA(elec, true, false, false));
}

TEST_CASE() [14/537]

qmcplusplus::TEST_CASE	(	"FakeRandom determinism"	,
		""	[utilities]
	)

Definition at line 19 of file test_FakeRandom.cpp.

References CHECK().

{
  double expected = 0.5;
  FakeRandom<double> our_rng;
  for (auto i = 0; i < 3; ++i)
    CHECK(our_rng() == Approx(expected));
}

TEST_CASE() [15/537]

qmcplusplus::TEST_CASE	(	"ci_configuration2"	,
		""	[wavefunction]
	)

Definition at line 19 of file test_ci_configuration.cpp.

References ci_configuration2::calculateExcitations(), ci_configuration2::calculateNumOfExcitations(), CHECK(), REQUIRE(), and sign().

{
  const int n_states = 6;
  std::vector<size_t> ref{0, 1, 2, 3};
  ci_configuration2 ref_state(ref);

  size_t n_excited;
  double sign = 0.0;
  std::vector<size_t> pos(n_states);
  std::vector<size_t> occupied(n_states);
  std::vector<size_t> unoccupied(n_states);

  std::vector<size_t> ext1{0, 1, 4, 5};
  ci_configuration2 ext1_state(ext1);

  n_excited = ext1_state.calculateNumOfExcitations(ref_state);
  REQUIRE(n_excited == 2);

  sign = ext1_state.calculateExcitations(ref_state, n_excited, pos, occupied, unoccupied);

  REQUIRE(n_excited == 2);
  CHECK(sign == 1.0);
  CHECK(pos[0] == 2);
  CHECK(pos[1] == 3);
  CHECK(occupied[0] == 4);
  CHECK(occupied[1] == 5);
  CHECK(unoccupied[0] == 2);
  CHECK(unoccupied[1] == 3);

  std::vector<size_t> ext2{0, 1, 2, 6};
  ci_configuration2 ext2_state(ext2);

  n_excited = ext2_state.calculateNumOfExcitations(ref_state);
  REQUIRE(n_excited == 1);

  sign = ext2_state.calculateExcitations(ref_state, n_excited, pos, occupied, unoccupied);

  REQUIRE(n_excited == 1);
  CHECK(sign == 1.0);
  CHECK(pos[0] == 3);
  CHECK(occupied[0] == 6);
  CHECK(unoccupied[0] == 3);

  std::vector<size_t> ref2{0, 1};
  ci_configuration2 ref2_state(ref2);
  std::vector<size_t> ext3{1, 6};
  ci_configuration2 ext3_state(ext3);

  sign = ext3_state.calculateExcitations(ref2_state, n_excited, pos, occupied, unoccupied);
  REQUIRE(n_excited == 1);
  CHECK(sign == -1.0);

  sign = ref2_state.calculateExcitations(ext3_state, n_excited, pos, occupied, unoccupied);
  REQUIRE(n_excited == 1);
  CHECK(sign == -1.0);
}

TEST_CASE() [16/537]

qmcplusplus::TEST_CASE	(	"string_utils_streamToVec"	,
		""	[utilities]
	)

Definition at line 20 of file test_string_utils.cpp.

References CHECK(), and REQUIRE().

{
  { // empty string
    std::string test_string("");
    auto str_vec = convertStrToVec<std::string>(test_string);
    REQUIRE(str_vec.size() == 0);
  }

  { // whitespace string
    std::string test_string("  ");
    auto str_vec = convertStrToVec<std::string>(test_string);
    REQUIRE(str_vec.size() == 0);
  }

  {
    std::string test_string("abc def 123");
    auto str_vec = convertStrToVec<std::string>(test_string);
    REQUIRE(str_vec.size() == 3);
    CHECK(str_vec[0] == "abc");
    CHECK(str_vec[1] == "def");
    CHECK(str_vec[2] == "123");

    // won't work with int
    CHECK_THROWS_WITH(convertStrToVec<int>(test_string),
                      Catch::Matchers::Contains("Error parsing string 'abc def 123' for type (type_info::name) i."));
  }
}

TEST_CASE() [17/537]

qmcplusplus::TEST_CASE	(	"makeRefVector"	,
		""	[type_traits]
	)

Definition at line 20 of file test_template_types.cpp.

References CHECK(), is_same(), and qmcplusplus::Units::time::s.

{
  struct Dummy
  {
    double d;
    std::string s;
  };

  struct DerivedDummy : Dummy
  {
    float f;
  };

  std::vector<DerivedDummy> ddvec;
  for (int i = 0; i < 3; ++i)
    ddvec.push_back(DerivedDummy());

  auto bdum  = makeRefVector<Dummy>(ddvec);
  auto bdum2 = makeRefVector<Dummy>(ddvec);
  CHECK(std::is_same<RefVector<Dummy>, decltype(bdum2)>::value);

  auto bdum3 = makeRefVector<decltype(ddvec)::value_type>(ddvec);
}

TEST_CASE() [18/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald2D square"	,
		""	[hamiltonian]
	)

Definition at line 20 of file test_ewald2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::setName(), LRCoulombSingleton::STRICT2D, LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0;
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::STRICT2D;
  const double vmad_sq = -1.95013246;
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.ndim = 2;
  lattice.R.diagonal(1.0);
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({1});
  elec.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();

  CoulombPBCAA caa = CoulombPBCAA(elec, true, false, false);

  double val = caa.evaluate(elec);
  CHECK(val == Approx(vmad_sq));
}

TEST_CASE() [19/537]

qmcplusplus::TEST_CASE	(	"EwaldRef"	,
		""	[hamiltonian]
	)

Definition at line 20 of file test_EwaldRef.cpp.

References qmcplusplus::Units::distance::A, CHECK(), and qmcplusplus::ewaldref::ewaldEnergy().

{
  SECTION("diamondC_2x1x1")
  {
    ewaldref::RealMat A;
    ewaldref::PosArray R;
    ewaldref::ChargeArray Q;

    A = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

    const int num_centers = 4;
    R.resize(num_centers);
    Q.resize(num_centers, 4);

    R[0] = {0.0, 0.0, 0.0};
    R[1] = {1.68658058, 1.68658058, 1.68658058};
    R[2] = {3.37316115, 3.37316115, 0.0};
    R[3] = {5.05974173, 5.05974173, 1.68658058};

    auto Vii_ref = ewaldref::ewaldEnergy(A, R, Q);
    CHECK(Approx(Vii_ref) == -25.551326969);
  }

  SECTION("diamondC_2x1x1 fake 5 ions")
  {
    ewaldref::RealMat A;
    ewaldref::PosArray R;
    ewaldref::ChargeArray Q;

    A = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

    const int num_centers = 5;
    R.resize(num_centers);
    Q.resize(num_centers, 4);

    R[0] = {0.0, 0.0, 0.0};
    R[1] = {1.68658058, 1.68658058, 1.68658058};
    R[2] = {3.37316115, 3.37316115, 0.0};
    R[3] = {5.05974173, 5.05974173, 1.68658058};
    R[4] = {5.05974173, 3.37316115, 0.0};

    auto Vii_ref = ewaldref::ewaldEnergy(A, R, Q);
    CHECK(Approx(Vii_ref) == -30.9149928426);
  }

  SECTION("32 H2O particle outside the box")
  {
    ewaldref::RealMat A;
    ewaldref::PosArray R;
    ewaldref::ChargeArray Q;

    A = {19.09677861, 0.0, 0.0, 0.0, 19.09677861, 0.0, 0.0, 0.0, 19.09677861};


    const int num_centers = 96;
    R.resize(num_centers);
    Q.resize(num_centers, 1);
    for (int i = 0; i < 32; i++)
      Q[i] = 6;

    R[0]  = {24.26616224, 34.23786910, -19.88728885};
    R[1]  = {32.99764184, 4.89042226, 1.78485767};
    R[2]  = {-15.27579016, 6.65758075, 38.82499031};
    R[3]  = {22.42481310, 11.92337821, -7.60669570};
    R[4]  = {10.09818623, -36.83076232, 19.09171414};
    R[5]  = {-11.23287228, 13.50815924, 31.73549375};
    R[6]  = {10.92768151, 24.86633926, 5.76944727};
    R[7]  = {-9.78708061, -29.22574847, -17.44821933};
    R[8]  = {-6.13987138, -55.38050301, 14.01883883};
    R[9]  = {29.88923132, -31.53574970, 35.33598895};
    R[10] = {1.56789254, 17.86637793, -32.73459196};
    R[11] = {34.80913331, 3.65144222, 9.38999246};
    R[12] = {31.77272136, 32.05504644, 0.27278764};
    R[13] = {-30.27341264, -39.32009856, 23.29068561};
    R[14] = {35.83412076, 27.63459907, -1.26540786};
    R[15] = {-10.87943680, 19.57945246, 13.17998940};
    R[16] = {-49.64178269, -16.61639968, -11.19560688};
    R[17] = {-18.60134911, 26.58693490, 31.83659410};
    R[18] = {-7.11236224, -4.03040790, -14.07090078};
    R[19] = {20.17679489, -3.46141136, -4.44342644};
    R[20] = {4.56091071, 11.36220514, -16.19497185};
    R[21] = {1.01714887, 38.91116182, -8.61870074};
    R[22] = {6.32924084, 24.01974195, 15.37836450};
    R[23] = {16.24028749, 10.66064431, 42.29377160};
    R[24] = {-4.79620051, 8.82201637, 27.72832949};
    R[25] = {14.76737825, 16.42141774, -3.33612251};
    R[26] = {12.32262065, 48.53912749, 13.07764183};
    R[27] = {32.35702468, 53.07692686, 10.72873114};
    R[28] = {1.07544125, 32.48798270, 26.25604386};
    R[29] = {23.46321761, 24.58760466, 10.48820680};
    R[30] = {-0.36077140, 1.66652869, 38.94706662};
    R[31] = {-23.26460739, -0.01549386, 5.84212613};
    R[32] = {23.12061026, 34.20139738, -21.54098818};
    R[33] = {25.71709396, 35.41932587, -20.30737496};
    R[34] = {32.34058406, 4.98169603, 3.41910039};
    R[35] = {34.23881396, 3.52021963, 1.85762346};
    R[36] = {-16.89611694, 7.01972787, 37.90563855};
    R[37] = {-15.44556316, 5.09009072, 39.54044062};
    R[38] = {21.69575675, 12.50539496, -9.29422114};
    R[39] = {23.01100614, 10.18061608, -8.16520426};
    R[40] = {9.64824243, -36.16879126, 17.52365719};
    R[41] = {11.76927104, -35.90555241, 19.85176199};
    R[42] = {-12.91138372, 13.13055416, 31.33014750};
    R[43] = {-10.51838573, 15.20947967, 31.45713709};
    R[44] = {11.74992025, 26.05252035, 6.83177571};
    R[45] = {10.06245150, 23.90673633, 7.06776471};
    R[46] = {-11.38983293, -28.87482633, -16.90048221};
    R[47] = {-9.53954539, -30.85828288, -16.37814301};
    R[48] = {-5.28280499, -56.90059871, 14.29589158};
    R[49] = {-6.34785464, -54.53220495, 15.61287951};
    R[50] = {30.43498423, -30.47429053, 34.19138183};
    R[51] = {28.79111146, -30.62452376, 36.34283503};
    R[52] = {3.13093605, 17.57864822, -33.46648289};
    R[53] = {1.80647236, 18.35957755, -30.90609295};
    R[54] = {33.81438147, 3.51511737, 10.72884453};
    R[55] = {36.42957346, 2.91758597, 10.24448882};
    R[56] = {30.42780327, 30.93406090, 0.87568775};
    R[57] = {32.79128374, 30.78533945, -1.03389184};
    R[58] = {-29.69458953, -38.26714316, 21.99376657};
    R[59] = {-28.86462181, -40.40102190, 23.51121665};
    R[60] = {36.71076471, 27.30559775, -2.81622106};
    R[61] = {34.26640396, 26.73301073, -1.26900023};
    R[62] = {-11.52912465, 20.45741922, 14.45016882};
    R[63] = {-9.10093995, 20.61124293, 13.03026640};
    R[64] = {-49.34339494, -18.22820379, -12.45131100};
    R[65] = {-49.56260317, -17.21553735, -9.34201231};
    R[66] = {-17.19834084, 26.24035913, 31.22659050};
    R[67] = {-18.92504030, 28.31660123, 31.41764182};
    R[68] = {-7.14036799, -3.82826389, -15.73108188};
    R[69] = {-5.62450527, -2.61343455, -13.47412527};
    R[70] = {21.17457029, -4.96871361, -5.39550826};
    R[71] = {18.32229325, -3.88765798, -4.78556136};
    R[72] = {4.79809024, 12.59595064, -17.41898526};
    R[73] = {4.16523985, 10.11729136, -17.19852981};
    R[74] = {2.05683461, 40.37683341, -8.69740783};
    R[75] = {0.68774693, 38.51526420, -6.82102317};
    R[76] = {5.61021894, 24.83648159, 16.74378612};
    R[77] = {8.04554680, 24.11120470, 14.94801717};
    R[78] = {16.46450349, 9.58389726, 40.56712883};
    R[79] = {15.21996765, 11.84690099, 41.50821245};
    R[80] = {-4.28433040, 9.40845508, 26.07368529};
    R[81] = {-3.68044951, 7.39886362, 27.87667299};
    R[82] = {13.85105004, 15.06287472, -2.04540177};
    R[83] = {14.57808438, 15.47487281, -5.04968838};
    R[84] = {10.70881343, 49.55504426, 12.80342367};
    R[85] = {12.59744352, 47.50941572, 11.51291080};
    R[86] = {32.33170235, 51.27639580, 11.02301820};
    R[87] = {32.17825658, 53.42766003, 8.99734516};
    R[88] = {0.52424026, 31.64270820, 24.77015220};
    R[89] = {0.82794193, 34.25468766, 25.37769915};
    R[90] = {24.21797422, 23.99064017, 8.99006972};
    R[91] = {24.04997757, 24.10648038, 11.99720981};
    R[92] = {-0.60767545, 0.82025264, 37.32228009};
    R[93] = {0.85953248, 0.69664754, 40.03347017};
    R[94] = {-22.87267819, 0.93691110, 7.30758985};
    R[95] = {-21.48731996, 0.09036670, 5.18794074};

    auto Vii_ref = ewaldref::ewaldEnergy(A, R, Q);
    CHECK(Approx(Vii_ref) == -210.2521866119);
  }
}

TEST_CASE() [20/537]

qmcplusplus::TEST_CASE	(	"NonLocalTOperator"	,
		""	[hamiltonian]
	)

Definition at line 20 of file test_NonLocalTOperator.cpp.

References CHECK(), NonLocalTOperator::groupByElectron(), REQUIRE(), NonLocalTOperator::selectMove(), and NonLocalTOperator::thingsThatShouldBeInMyConstructor().

{
  using PosType = QMCTraits::PosType;
  NonLocalTOperator t_op;
  t_op.thingsThatShouldBeInMyConstructor("v0", 1.0, 0.0, 0.0);

  std::vector<NonLocalData> Txy;
  Txy.emplace_back(0, 0.4, PosType(0.1, 0.2, 0.3));
  Txy.emplace_back(1, -0.4, PosType(0.2, 0.3, 0.1));
  Txy.emplace_back(1, -0.3, PosType(0.2, 0.1, 0.3));
  Txy.emplace_back(2, -0.2, PosType(0.3, 0.1, 0.2));
  Txy.emplace_back(2, -0.1, PosType(0.3, 0.1, 0.2));
  Txy.emplace_back(3, 0.0, PosType(0.3, 0.2, 0.1));

  auto select0 = t_op.selectMove(0.0, Txy);
  CHECK(select0 == nullptr);

  auto select1 = t_op.selectMove(0.4, Txy);
  CHECK(select1 == nullptr);

  auto select2 = t_op.selectMove(0.5, Txy);
  REQUIRE(select2 != nullptr);
  CHECK(select2->PID == 1);

  auto select3 = t_op.selectMove(0.6, Txy);
  REQUIRE(select3 != nullptr);
  CHECK(select3->PID == 1);

  auto select4 = t_op.selectMove(0.85, Txy);
  REQUIRE(select4 != nullptr);
  CHECK(select4->PID == 2);

  auto select5 = t_op.selectMove(0.9, Txy);
  REQUIRE(select5 != nullptr);
  CHECK(select5->PID == 2);

  auto select6 = t_op.selectMove(float(1) - std::numeric_limits<float>::epsilon(), Txy);
  REQUIRE(select6 != nullptr);
  CHECK(select6->PID == 2);

  t_op.groupByElectron(4, Txy);

  auto select7 = t_op.selectMove(0.7, 1);
  REQUIRE(select7 != nullptr);
  CHECK(select7->Weight == Approx(-0.4));

  auto select8 = t_op.selectMove(0.7, 2);
  REQUIRE(select8 == nullptr);

  auto select9 = t_op.selectMove(0.8, 2);
  REQUIRE(select9 != nullptr);
  CHECK(select9->Weight == Approx(-0.2));
}

TEST_CASE() [21/537]

qmcplusplus::TEST_CASE	(	"UtilityFunctions OpenMP"	,
		""	[concurrency]
	)

Definition at line 20 of file test_UtilityFunctionsOPENMP.cpp.

References CHECK(), and omp_set_num_threads().

{
  const int old_threads = maxCapacity<Executor::OPENMP>();
#ifdef _OPENMP
  {
    OverrideMaxCapacity<Executor::OPENMP> lock(97);
    CHECK(maxCapacity<Executor::OPENMP>() == 97);
    {
      ThreadCountProtector<Executor::OPENMP> protector;
      omp_set_num_threads(17);
      CHECK(maxCapacity<Executor::OPENMP>() == 17);
    }
    CHECK(maxCapacity<Executor::OPENMP>() == 97);

    {
      OverrideMaxCapacity<Executor::OPENMP> lock(37);
      CHECK(maxCapacity<Executor::OPENMP>() == 37);
    }
    CHECK(maxCapacity<Executor::OPENMP>() == 97);
  }
#endif
  CHECK(maxCapacity<Executor::OPENMP>() == old_threads);
}

TEST_CASE() [22/537]

qmcplusplus::TEST_CASE	(	"ConstantSizeMatrix basics"	,
		""	[containers]
	)

Definition at line 20 of file test_ConstantSizeMatrix.cpp.

References ConstantSizeMatrix< T, ALLOC >::capacity(), CHECK(), ConstantSizeMatrix< T, ALLOC >::resize(), and ConstantSizeMatrix< T, ALLOC >::size().

{
  ConstantSizeMatrix<double> cmat(1, 9, 1, 32, 0.0);
  CHECK(cmat.size() == 9);
  CHECK(cmat.capacity() == 32);

  CHECK_NOTHROW(cmat.resize(1, 16));
  CHECK(cmat.size() == 16);
  CHECK(cmat.capacity() == 32);

  CHECK_THROWS(cmat.resize(1, 33));
  CHECK_THROWS(cmat.resize(34, 2));

  CHECK_NOTHROW(cmat.resize(2, 9));
  CHECK(cmat.capacity() == 32);

  CHECK_NOTHROW(cmat.resize(3, 9));
  CHECK(cmat.capacity() == 32);

  //note the odd OhmmsMatrix style access operator semantics
  //If these break you probably breaking other weird QMCPACK code.
  std::vector<double> svec(16, 1.0);
  cmat               = svec;
  double& matrices_d = cmat(0);
  CHECK(matrices_d == Approx(1.0));
  matrices_d = 4.0;
  CHECK(cmat(0) == Approx(4.0));
  CHECK(*(cmat[0]) == Approx(4.0));

  ConstantSizeMatrix<double> cmat2(2, 8, 2, 16, 0.0);
  std::vector<double> svec2(16, 2.0);
  svec.insert(svec.end(), svec2.begin(), svec2.end());
  cmat2 = svec;
  CHECK(*(cmat2[0]) == Approx(1.0));
  CHECK(*(cmat2[0] + 1) == Approx(1.0));
  CHECK(*(cmat2[1]) == Approx(2.0));

  ConstantSizeMatrix<double> cmat3(4, 32, 4, 32, 0.0);
  CHECK_NOTHROW(cmat3.resize(2, 64));
  CHECK(cmat3.size() == 128);
  CHECK(cmat3.capacity() == 128);

  CHECK_NOTHROW(cmat3.resize(8, 16));
  CHECK(cmat3.size() == 128);
  CHECK(cmat3.capacity() == 128);
}

TEST_CASE() [23/537]

qmcplusplus::TEST_CASE	(	"RecordArray basics"	,
		""	[containers]
	)

Definition at line 20 of file test_RecordArray.cpp.

References CHECK(), RecordArray< T >::getNumOfEntries(), RecordArray< T >::getNumOfParams(), REQUIRE(), and RecordArray< T >::resize().

{
  RecordArray<double> records;

  int nentry = 1;
  int nparam = 2;
  records.resize(nentry, nparam);

  records[0][0] = 1.1;
  records[0][1] = 1.2;

  REQUIRE(records.getNumOfParams() == 2);
  REQUIRE(records.getNumOfEntries() == 1);

  CHECK(records[0][0] == Approx(1.1));
  CHECK(records[0][1] == Approx(1.2));
}

TEST_CASE() [24/537]

qmcplusplus::TEST_CASE	(	"kcontainer at gamma in 3D"	,
		""	[longrange]
	)

Definition at line 20 of file test_kcontainer.cpp.

References CHECK(), qmcplusplus::Units::charge::e, KContainer::kpts, KContainer::kpts_cart, lattice, sqrt(), and KContainer::updateKLists().

{
  const int ndim    = 3;
  const double alat = 1.0;
  const double blat = 2 * M_PI / alat;

  // check first 3 shells of kvectors
  const std::vector<double> kcs = {blat, std::sqrt(2) * blat, std::sqrt(3) * blat};
  const std::vector<int> nks    = {6, 18, 26};

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.R.diagonal(1.0);
  lattice.set(lattice.R); // compute Rv and Gv from R

  KContainer klists;
  for (int ik = 0; ik < kcs.size(); ik++)
  {
    const double kc = kcs[ik] + 1e-6;
    klists.updateKLists(lattice, kc, ndim);
    CHECK(klists.kpts.size() == nks[ik]);
  }
  const int mxk    = klists.kpts.size();
  int gvecs[26][3] = {{-1, 0, 0},  {0, -1, 0},  {0, 0, -1}, {0, 0, 1},   {0, 1, 0},    {1, 0, 0},   {-1, -1, 0},
                      {-1, 0, -1}, {-1, 0, 1},  {-1, 1, 0}, {0, -1, -1}, {0, -1, 1},   {0, 1, -1},  {0, 1, 1},
                      {1, -1, 0},  {1, 0, -1},  {1, 0, 1},  {1, 1, 0},   {-1, -1, -1}, {-1, -1, 1}, {-1, 1, -1},
                      {-1, 1, 1},  {1, -1, -1}, {1, -1, 1}, {1, 1, -1},  {1, 1, 1}};

  for (int ik = 0; ik < mxk; ik++)
  {
    for (int ldim = 0; ldim < ndim; ldim++)
    {
      CHECK(klists.kpts[ik][ldim] == gvecs[ik][ldim]);
      CHECK(klists.kpts[ik][ldim] * blat == Approx(klists.kpts_cart[ik][ldim]));
    }
  }
}

TEST_CASE() [25/537]

qmcplusplus::TEST_CASE	(	"Aligned allocator"	,
		""	[numerics]
	)

Definition at line 21 of file test_aligned_allocator.cpp.

References REQUIRE().

{
  bool not_aligned;

  aligned_vector<float> a(311);
  std::cout << "address=" << a.data() << " require=" << (void*)(QMC_SIMD_ALIGNMENT - 1) << std::endl;
  not_aligned = (size_t)a.data() & (QMC_SIMD_ALIGNMENT - 1);
  REQUIRE(!not_aligned);
  a.resize(829);
  std::cout << "address=" << a.data() << " require=" << (void*)(QMC_SIMD_ALIGNMENT - 1) << std::endl;
  not_aligned = (size_t)a.data() & (QMC_SIMD_ALIGNMENT - 1);
  REQUIRE(!not_aligned);

  aligned_vector<double> b(311);
  std::cout << "address=" << b.data() << " require=" << (void*)(QMC_SIMD_ALIGNMENT - 1) << std::endl;
  not_aligned = (size_t)b.data() & (QMC_SIMD_ALIGNMENT - 1);
  REQUIRE(!not_aligned);
  b.resize(829);
  std::cout << "address=" << b.data() << " require=" << (void*)(QMC_SIMD_ALIGNMENT - 1) << std::endl;
  not_aligned = (size_t)b.data() & (QMC_SIMD_ALIGNMENT - 1);
  REQUIRE(!not_aligned);
}

TEST_CASE() [26/537]

qmcplusplus::TEST_CASE	(	"OMP runtime memory"	,
		""	[OMP]
	)

Definition at line 21 of file test_runtime_mem.cpp.

References print_mem().

{
  PRAGMA_OFFLOAD("omp target")
  {
    // intentional empty target to initialize offload runtime library.
  }

  print_mem("OMP runtime memory", std::cout);
}

TEST_CASE() [27/537]

qmcplusplus::TEST_CASE	(	"SpaceGridInputs::parseXML::valid"	,
		""	[estimators]
	)

Definition at line 21 of file test_SpaceGridInput.cpp.

References doc, Libxml2Document::getRoot(), makeSpaceGridInput(), node, okay, Libxml2Document::parseFromString(), and ValidSpinDensityInput::xml.

{
  using input = qmcplusplus::testing::ValidSpaceGridInput;
  for (auto input_xml : input::xml)
  {
    Libxml2Document doc;
    bool okay       = doc.parseFromString(input_xml);
    xmlNodePtr node = doc.getRoot();

    // Will throw if input is invalid.
    SpaceGridInput spi(node);
    std::string value_label;
    auto wrapped_spi = makeSpaceGridInput(node, value_label);
  }
}

TEST_CASE() [28/537]

qmcplusplus::TEST_CASE	(	"VMCDriverInput readXML"	,
		""	[drivers]
	)

Definition at line 21 of file test_VMCDriverInput.cpp.

References doc, VMCDriverInput::get_use_drift(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), VMCDriverInput::readXML(), REQUIRE(), qmcplusplus::testing::valid_vmc_input_sections, and qmcplusplus::testing::valid_vmc_input_vmc_batch_index.

{
  auto xml_test = [](const char* driver_xml) {
    Libxml2Document doc;
    bool okay = doc.parseFromString(driver_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    VMCDriverInput vmcdriver_input;
    vmcdriver_input.readXML(node);
    REQUIRE(vmcdriver_input.get_use_drift() == false);
  };

  std::for_each(testing::valid_vmc_input_sections.begin() + testing::valid_vmc_input_vmc_batch_index,
                testing::valid_vmc_input_sections.end(), xml_test);
}

TEST_CASE() [29/537]

qmcplusplus::TEST_CASE	(	"MCCoords"	,
		""	[Particle]
	)

Definition at line 21 of file test_MCCoords.cpp.

References CHECK(), POS, POS_SPIN, and REQUIRE().

{
  {
    constexpr auto mct = CoordsType::POS;
    auto mc_coords     = MCCoords<mct>(3);
    REQUIRE(mc_coords.positions.size() == 3);

    QMCTraits::PosType p1({0.1, 0.2, 0.3});
    QMCTraits::PosType p2({0.4, 0.5, 0.6});
    QMCTraits::PosType p3({0.7, 0.8, 0.9});
    QMCTraits::PosType p4({-1.0, -1.0, -1.0});

    mc_coords.positions = {p1, p2, p3};
    auto shift_coords   = MCCoords<mct>(3);
    shift_coords.positions = {p4, p4, p4};
    mc_coords += shift_coords;
    CHECK(Approx(mc_coords.positions[0][0]) == -0.9);
    CHECK(Approx(mc_coords.positions[0][1]) == -0.8);
    CHECK(Approx(mc_coords.positions[0][2]) == -0.7);
    CHECK(Approx(mc_coords.positions[1][0]) == -0.6);
    CHECK(Approx(mc_coords.positions[1][1]) == -0.5);
    CHECK(Approx(mc_coords.positions[1][2]) == -0.4);
    CHECK(Approx(mc_coords.positions[2][0]) == -0.3);
    CHECK(Approx(mc_coords.positions[2][1]) == -0.2);
    CHECK(Approx(mc_coords.positions[2][2]) == -0.1);

    auto shift_coords2   = MCCoords<mct>(3);
    shift_coords2.positions = {-p4, -p4, -p4};
    mc_coords += shift_coords2;
    CHECK(Approx(mc_coords.positions[0][0]) == 0.1);
    CHECK(Approx(mc_coords.positions[0][1]) == 0.2);
    CHECK(Approx(mc_coords.positions[0][2]) == 0.3);
    CHECK(Approx(mc_coords.positions[1][0]) == 0.4);
    CHECK(Approx(mc_coords.positions[1][1]) == 0.5);
    CHECK(Approx(mc_coords.positions[1][2]) == 0.6);
    CHECK(Approx(mc_coords.positions[2][0]) == 0.7);
    CHECK(Approx(mc_coords.positions[2][1]) == 0.8);
    CHECK(Approx(mc_coords.positions[2][2]) == 0.9);

    MCCoords<mct> subset(1);
    mc_coords.getSubset(1, 1, subset);
    REQUIRE(subset.positions.size() == 1);
    CHECK(Approx(subset.positions[0][0]) == 0.4);
    CHECK(Approx(subset.positions[0][1]) == 0.5);
    CHECK(Approx(subset.positions[0][2]) == 0.6);
  }
  {
    constexpr auto mct = CoordsType::POS_SPIN;
    auto mc_coords     = MCCoords<mct>(3);
    REQUIRE(mc_coords.positions.size() == 3);
    REQUIRE(mc_coords.spins.size() == 3);

    mc_coords.spins   = {0.1, 0.2, 0.3};
    auto shift_coords = MCCoords<mct>(3);
    shift_coords.spins = {1.0, 1.0, 1.0};
    mc_coords += shift_coords;
    CHECK(Approx(mc_coords.spins[0]) == 1.1);
    CHECK(Approx(mc_coords.spins[1]) == 1.2);
    CHECK(Approx(mc_coords.spins[2]) == 1.3);

    auto shift_coords2   = MCCoords<mct>(3);
    shift_coords2.spins = {-1.0, -1.0, -1.0};
    mc_coords += shift_coords2;
    CHECK(Approx(mc_coords.spins[0]) == 0.1);
    CHECK(Approx(mc_coords.spins[1]) == 0.2);
    CHECK(Approx(mc_coords.spins[2]) == 0.3);

    MCCoords<mct> subset(1);
    mc_coords.getSubset(2, 1, subset);
    REQUIRE(subset.spins.size() == 1);
    CHECK(Approx(subset.spins[0]) == 0.3);
  }
}

TEST_CASE() [30/537]

qmcplusplus::TEST_CASE	(	"ModernStringUtils_strToLower"	,
		""	[utilities]
	)

Definition at line 21 of file test_ModernStringUtils.cpp.

References CHECK(), and lowerCase().

{
  std::string test_string("IamAMixedCaseTest_String");
  std::string lcase_string = lowerCase(test_string);
  CHECK(lcase_string == "iamamixedcasetest_string");
  std::string i_am_not_just_ascii{"\xab"
                                  "not_Just_ASCII"};
  // very imcomplete check if we are in a c locale that clobbers char beyond ASII
  // \todo If you know C locales well is this ever a worry?
  i_am_not_just_ascii = lowerCase(i_am_not_just_ascii);
  CHECK(i_am_not_just_ascii ==
        "\xab"
        "not_just_ascii");
}

TEST_CASE() [31/537]

qmcplusplus::TEST_CASE	(	"ConstantSPOSet"	,
		""	[wavefunction]
	)

Definition at line 21 of file test_ConstantSPOSet.cpp.

References CHECK(), CHECKED_ELSE(), checkMatrix(), ParticleSet::create(), OHMMS_DIM, and Matrix< T, Alloc >::resize().

{
  //For now, do a small square case.
  const int nelec   = 2;
  const int norb    = 2;
  using WF          = WaveFunctionTypes<QMCTraits::ValueType, QMCTraits::FullPrecValueType>;
  using Real        = WF::Real;
  using Value       = WF::Value;
  using Grad        = WF::Grad;
  using ValueVector = Vector<Value>;
  using GradVector  = Vector<Grad>;
  using ValueMatrix = Matrix<Value>;
  using GradMatrix  = Matrix<Grad>;

  ValueVector row0{Value(0.92387953), Value(0.92387953)};
  ValueVector row1{Value(0.29131988), Value(0.81078057)};

  GradVector grow0{Grad({-2.22222, -1.11111, 0.33333}), Grad({8.795388, -0.816057, -0.9238793})};
  GradVector grow1{Grad({2.22222, 1.11111, -0.33333}), Grad({-8.795388, 0.816057, 0.9238793})};

  ValueVector lrow0{Value(-0.2234545), Value(0.72340234)};
  ValueVector lrow1{Value(-12.291810), Value(6.879057)};


  ValueMatrix spomat;
  GradMatrix gradspomat;
  ValueMatrix laplspomat;

  spomat.resize(nelec, norb);
  gradspomat.resize(nelec, norb);
  laplspomat.resize(nelec, norb);

  for (int iorb = 0; iorb < norb; iorb++)
  {
    spomat(0, iorb) = row0[iorb];
    spomat(1, iorb) = row1[iorb];

    gradspomat(0, iorb) = grow0[iorb];
    gradspomat(1, iorb) = grow1[iorb];

    laplspomat(0, iorb) = lrow0[iorb];
    laplspomat(1, iorb) = lrow1[iorb];
  }


  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.create({nelec});

  ValueVector psiV = {0.0, 0.0};
  ValueVector psiL = {0.0, 0.0};
  GradVector psiG;
  psiG.resize(norb);

  //Test of value only constructor.
  auto sposet = std::make_unique<ConstantSPOSet>("constant_spo", nelec, norb);
  sposet->setRefVals(spomat);
  sposet->setRefEGrads(gradspomat);
  sposet->setRefELapls(laplspomat);

  sposet->evaluateValue(elec, 0, psiV);

  CHECK(psiV[0] == row0[0]);
  CHECK(psiV[1] == row0[1]);


  psiV = 0.0;

  sposet->evaluateValue(elec, 1, psiV);
  CHECK(psiV[0] == row1[0]);
  CHECK(psiV[1] == row1[1]);

  psiV = 0.0;

  sposet->evaluateVGL(elec, 1, psiV, psiG, psiL);

  for (int iorb = 0; iorb < norb; iorb++)
  {
    CHECK(psiV[iorb] == row1[iorb]);
    CHECK(psiL[iorb] == lrow1[iorb]);

    for (int idim = 0; idim < OHMMS_DIM; idim++)
      CHECK(psiG[iorb][idim] == grow1[iorb][idim]);
  }
  //Test of evaluate_notranspose.
  ValueMatrix phimat, lphimat;
  GradMatrix gphimat;
  phimat.resize(nelec, norb);
  gphimat.resize(nelec, norb);
  lphimat.resize(nelec, norb);

  const int first_index = 0; //Only 2 electrons in this case.
  const int last_index  = 2;
  sposet->evaluate_notranspose(elec, first_index, last_index, phimat, gphimat, lphimat);

  auto check = checkMatrix(phimat, spomat);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }
  check = checkMatrix(lphimat, laplspomat);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  //Test of makeClone()
  auto sposet_vgl2 = sposet->makeClone();
  phimat           = 0.0;
  gphimat          = 0.0;
  lphimat          = 0.0;

  sposet_vgl2->evaluate_notranspose(elec, first_index, last_index, phimat, gphimat, lphimat);

  check = checkMatrix(phimat, spomat);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }
  check = checkMatrix(lphimat, laplspomat);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  //Lastly, check if name is correct.
  std::string myname = sposet_vgl2->getClassName();
  std::string targetstring("ConstantSPOSet");
  CHECK(myname == targetstring);
}

TEST_CASE() [32/537]

qmcplusplus::TEST_CASE	(	"ShortRangeCuspJastrowFunctor"	,
		""	[wavefunction]
	)

Definition at line 22 of file test_short_range_cusp_jastrow.cpp.

References ShortRangeCuspFunctor< T >::A, ShortRangeCuspFunctor< T >::B, CHECK(), ShortRangeCuspFunctor< T >::checkInVariablesExclusive(), OHMMS::Controller, OptimizableFunctorBase::cutoff_radius, doc, ShortRangeCuspFunctor< T >::evaluate(), ShortRangeCuspFunctor< T >::evaluateDerivatives(), Libxml2Document::getRoot(), ShortRangeCuspFunctor< T >::ID_A, ShortRangeCuspFunctor< T >::ID_B, ShortRangeCuspFunctor< T >::ID_R0, VariableSet::name(), ShortRangeCuspFunctor< T >::Opt_A, ShortRangeCuspFunctor< T >::Opt_B, ShortRangeCuspFunctor< T >::Opt_R0, Libxml2Document::parseFromString(), ShortRangeCuspFunctor< T >::put(), ShortRangeCuspFunctor< T >::R0, REQUIRE(), VariableSet::resetIndex(), ShortRangeCuspFunctor< T >::resetParametersExclusive(), and VariableSet::size_of_active().

{
  using RealType = OptimizableFunctorBase::real_type;

  Communicate* c = OHMMS::Controller;

  // prepare xml input to set up the functor
  const std::string xmltext("<tmp>                                                               "
                            "  <correlation rcut=\"6\" cusp=\"3\" elementType=\"Li\">            "
                            "    <var id=\"LiCuspR0\" name=\"R0\" optimize=\"yes\"> 0.0624 </var>"
                            "    <coefficients id=\"LiCuspB\" type=\"Array\" optimize=\"yes\">   "
                            "      0.3 0.2 0.4                                                   "
                            "    </coefficients>                                                 "
                            "  </correlation>                                                    "
                            "</tmp>                                                              ");

  // parse the xml input
  Libxml2Document doc;
  const bool xml_parsed_okay = doc.parseFromString(xmltext);
  REQUIRE(xml_parsed_okay == true);

  // get the xml root node pointer
  xmlNodePtr root = doc.getRoot();
  REQUIRE(root != NULL);

  // get the xml pointer to the functor node
  xmlNodePtr child = root->xmlChildrenNode;
  while (child != NULL)
  {
    if (xmlIsBlankNode(child))
      child = child->next;
    else
      break;
  }
  REQUIRE(child != NULL);

  // prepare the Jastrow factor using the xml input
  ShortRangeCuspFunctor<RealType> f("test_functor");
  f.put(child);
  CHECK(f.A == Approx(3.0));
  CHECK(f.R0 == Approx(0.0624));
  CHECK(f.B.at(0) == Approx(0.3));
  CHECK(f.B.at(1) == Approx(0.2));
  CHECK(f.B.at(2) == Approx(0.4));
  REQUIRE(f.Opt_A == false);
  REQUIRE(f.Opt_R0 == true);
  REQUIRE(f.Opt_B == true);
  REQUIRE(f.ID_A == "string_not_set");
  REQUIRE(f.ID_R0 == "LiCuspR0");
  REQUIRE(f.ID_B == "LiCuspB");
  CHECK(f.cutoff_radius == Approx(6.0));

  // set finite difference displacement parameter
  const RealType h = 0.0001;

  // accuracy tolerance depends on floating point precision
  const RealType eps = (sizeof(RealType) < 6 ? 0.002 : 0.0001);

  // evaluate a couple ways at a given radius
  RealType r      = 0.04;
  RealType val    = f.evaluate(r);
  RealType dudr   = 10000000.0; // initialize to a wrong value
  RealType d2udr2 = 15000000.0; // initialize to a wrong value
  RealType val_2  = f.evaluate(r, dudr, d2udr2);

  CHECK(val == Approx(-0.1970331287).epsilon(eps));
  CHECK(val_2 == Approx(-0.1970331287).epsilon(eps));
  CHECK(val == Approx(val_2));

  // Finite difference to verify the spatial derivatives
  RealType r_ph          = r + h;
  RealType r_mh          = r - h;
  RealType dudr_ph       = 20000000.0; // initialize to a wrong value
  RealType dudr_mh       = 30000000.0; // initialize to a wrong value
  RealType d2udr2_ph     = 40000000.0; // initialize to a wrong value
  RealType d2udr2_mh     = 50000000.0; // initialize to a wrong value
  RealType val_ph        = f.evaluate(r_ph, dudr_ph, d2udr2_ph);
  RealType val_mh        = f.evaluate(r_mh, dudr_mh, d2udr2_mh);
  RealType approx_dudr   = (val_ph - val_mh) / (2 * h);
  RealType approx_d2udr2 = (dudr_ph - dudr_mh) / (2 * h);
  CHECK(dudr == Approx(approx_dudr).epsilon(eps));
  CHECK(d2udr2 == Approx(approx_d2udr2).epsilon(eps));

  // currently the d3udr3_3 function is not implemented
  //RealType dudr_3;
  //RealType d2udr2_3;
  //RealType d3udr3_3;
  //RealType val_3 = f.evaluate(r, dudr_3, d2udr2_3, d3udr3_3);
  //CHECK(val == Approx(val_3));
  //CHECK(dudr == Approx(dudr_3));
  //CHECK(d2udr2 == Approx(d2udr2_3));

  // Now let's do finite difference checks for the parameter derivatives

  // Adjust this based on the number of variational parameters
  const int nparam = 4;

  // Outer vector is over parameters
  // Inner (TinyVector) is the parameter derivative of the value, first, and second derivatives.
  std::vector<TinyVector<RealType, 3>> param_derivs(nparam);

  f.evaluateDerivatives(r, param_derivs);

  optimize::VariableSet var_param;
  f.checkInVariablesExclusive(var_param);
  var_param.resetIndex();
  REQUIRE(var_param.size_of_active() == nparam);

  for (int i = 0; i < nparam; i++)
  {
    const std::string var_name = var_param.name(i);
    const RealType old_param   = std::real(var_param[var_name]);
    //std::cout << "checking parameter " << var_name << std::endl;

    RealType dudr_h     = 10000000.0; // initialize to a wrong value
    RealType d2udr2_h   = 10000000.0; // initialize to a wrong value
    var_param[var_name] = old_param + h;
    f.resetParametersExclusive(var_param);
    RealType val_h = f.evaluate(r, dudr_h, d2udr2_h);

    RealType dudr_m     = 20000000.0; // initialize to a wrong value
    RealType d2udr2_m   = 20000000.0; // initialize to a wrong value
    var_param[var_name] = old_param - h;
    f.resetParametersExclusive(var_param);
    RealType val_m = f.evaluate(r, dudr_m, d2udr2_m);

    const RealType val_dp = (val_h - val_m) / (2.0 * h);
    CHECK(val_dp == Approx(param_derivs[i][0]).epsilon(eps));

    const RealType dudr_dp = (dudr_h - dudr_m) / (2.0 * h);
    CHECK(dudr_dp == Approx(param_derivs[i][1]).epsilon(eps));

    const RealType d2udr2_dp = (d2udr2_h - d2udr2_m) / (2.0 * h);
    CHECK(d2udr2_dp == Approx(param_derivs[i][2]).epsilon(eps));

    var_param[var_name] = old_param;
    f.resetParametersExclusive(var_param);
  }

  // Could do finite differences to verify the parameter derivatives
}

TEST_CASE() [33/537]

qmcplusplus::TEST_CASE	(	"UserJastrowFunctor"	,
		""	[wavefunction]
	)

Definition at line 22 of file test_user_jastrow.cpp.

References UserFunctor< T >::A, UserFunctor< T >::B, CHECK(), UserFunctor< T >::checkInVariablesExclusive(), OHMMS::Controller, doc, UserFunctor< T >::evaluate(), UserFunctor< T >::evaluateDerivatives(), Libxml2Document::getRoot(), VariableSet::name(), okay, Libxml2Document::parseFromString(), UserFunctor< T >::put(), REQUIRE(), VariableSet::resetIndex(), UserFunctor< T >::resetParametersExclusive(), UserFunctor< T >::setCusp(), and VariableSet::size_of_active().

{
  using RealType = OptimizableFunctorBase::real_type;

  Communicate* c = OHMMS::Controller;

  UserFunctor<RealType> uf("test_functor");

  // This may or may not need to be present
  uf.setCusp(1.0);

  // Adjust this based on the example XML block
  const char* xmltext = R"(<tmp>
       <var name="B" id="j_B">2.0</var>
        </tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(xmltext);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  uf.put(root);

  // Adjust these
  CHECK(uf.A == Approx(1.0));
  CHECK(uf.B == Approx(2.0));

  RealType r   = 1.0;
  RealType val = uf.evaluate(r);

  RealType dudr;
  RealType d2udr2;
  RealType val_2 = uf.evaluate(r, dudr, d2udr2);

  CHECK(val == Approx(val_2));

  // Finite difference to verify the spatial derivatives

  RealType h           = 0.01;
  RealType r_plus_h    = r + h;
  RealType r_minus_h   = r - h;
  RealType val_plus_h  = uf.evaluate(r_plus_h);
  RealType val_minus_h = uf.evaluate(r_minus_h);

  RealType approx_dudr = (val_plus_h - val_minus_h) / (2 * h);
  CHECK(dudr == Approx(approx_dudr).epsilon(h));

  RealType approx_d2udr2 = (val_plus_h + val_minus_h - 2 * val) / (h * h);
  CHECK(d2udr2 == Approx(approx_d2udr2).epsilon(h));


  RealType dudr_3;
  RealType d2udr2_3;
  RealType d3udr3_3;
  RealType val_3 = uf.evaluate(r, dudr_3, d2udr2_3, d3udr3_3);

  CHECK(val == Approx(val_3));
  CHECK(dudr == Approx(dudr_3));
  CHECK(d2udr2 == Approx(d2udr2_3));


  // Adjust this based on the number of variational parameters
  const int nparam = 1;

  // Outer vector is over parameters
  // Inner (TinyVector) is the parameter derivative of the value, first, and second derivatives.
  std::vector<TinyVector<RealType, 3>> param_derivs(nparam);

  uf.evaluateDerivatives(r, param_derivs);

  optimize::VariableSet var_param;
  uf.checkInVariablesExclusive(var_param);
  var_param.resetIndex();
  REQUIRE(var_param.size_of_active() == nparam);


  for (int i = 0; i < nparam; i++)
  {
    std::string var_name = var_param.name(i);
    RealType old_param   = std::real(var_param[var_name]);
    var_param[var_name]  = old_param + h;

    uf.resetParametersExclusive(var_param);

    RealType dudr_h;
    RealType d2udr2_h;
    RealType val_h = uf.evaluate(r, dudr_h, d2udr2_h);

    RealType val_dp = (val_h - val) / h;
    CHECK(val_dp == Approx(param_derivs[i][0]).epsilon(h));

    RealType dudr_dp = (dudr_h - dudr) / h;
    CHECK(dudr_dp == Approx(param_derivs[i][1]).epsilon(h));

    RealType d2udr2_dp = (d2udr2_h - d2udr2) / h;
    CHECK(d2udr2_dp == Approx(param_derivs[i][2]).epsilon(h));

    var_param[var_name] = old_param;
    uf.resetParametersExclusive(var_param);
  }

  // Could do finite differences to verify the parameter derivatives
}

TEST_CASE() [34/537]

qmcplusplus::TEST_CASE	(	"OMPmath"	,
		""	[OMP]
	)

Definition at line 22 of file test_math.cpp.

References qmcplusplus::Units::distance::A, CHECK(), cos(), qmcplusplus::Units::time::s, and sin().

{
  using vec_t = std::vector<double, OMPallocator<double>>;
  vec_t A(3);

  // iterator
  vec_t::iterator ia = A.begin();
  for (; ia != A.end(); ia++)
  {
    *ia = 3.1;
  }

  auto* A_ptr = A.data();
  PRAGMA_OFFLOAD("omp target teams distribute map(always, tofrom:A_ptr[0:2])")
  for (int i = 0; i < 2; i++)
  {
    float s, c, v = 1.2;
    s = std::sin(i * v);
    c = std::cos(i * v);
    //sincos(i*v, &s, &c);
    A_ptr[i] += s + c;
  }

  CHECK(A[0] == Approx(4.1));
  CHECK(A[1] == Approx(4.3943968404));
}

TEST_CASE() [35/537]

qmcplusplus::TEST_CASE	(	"SYCL_allocator"	,
		""	[SYCL]
	)

Definition at line 22 of file test_SYCLallocator.cpp.

References CHECK(), Vector< T, Alloc >::data(), getSYCLDefaultDeviceDefaultQueue(), and queue.

{
  // SYCLAllocator
  sycl::queue m_queue = getSYCLDefaultDeviceDefaultQueue();
  Vector<double, SYCLAllocator<double>> vec(1024);
  Vector<double> vec_h(1024);

  double* V = vec.data();
  m_queue.parallel_for(sycl::range<1>{1024}, [=](sycl::id<1> item) { V[item] = item + 1; });

  //copy to host
  m_queue.memcpy(vec_h.data(), vec.data(), 1024 * sizeof(double)).wait();

  CHECK(vec_h[0] == 1);
  CHECK(vec_h[77] == 78);
}

TEST_CASE() [36/537]

qmcplusplus::TEST_CASE	(	"WFOptDriverInput Instantiation"	,
		""	[drivers]
	)

Definition at line 22 of file test_WFOptDriverInput.cpp.

{ WFOptDriverInput driver_input; }

TEST_CASE() [37/537]

qmcplusplus::TEST_CASE	(	"QMCDriverInput Instantiation"	,
		""	[drivers]
	)

Definition at line 22 of file test_QMCDriverInput.cpp.

{ QMCDriverInput driver_input; }

TEST_CASE() [38/537]

qmcplusplus::TEST_CASE	(	"drift pbyp and node correction real"	,
		""	[drivers][drift]
	)

Definition at line 22 of file test_drift.cpp.

References CHECK(), ParticleSet::create(), ParticleSet::G, ParticleSet::setName(), setScaledDriftPbyPandNodeCorr(), and sqrt().

{
  const SimulationCell simulation_cell;
  MCWalkerConfiguration elec(simulation_cell);

  elec.setName("elec");
  std::vector<int> agroup(1);
  agroup[0] = 1;
  elec.create(agroup);

  ParticleSet::RealType tau  = 0.5;
  ParticleSet::RealType mass = 0.85;
  std::vector<ParticleSet::RealType> massinv(1, 1. / mass);
  ParticleSet::ParticlePos drift(1);

  // check from -xtot/2 to xtot/2 in step size of dx i.e. np.arange(-xtot/2,xtot/2,dx)
  double xtot  = 10.;
  int nx       = 100;
  double gradx = -xtot / 2.;
  double dx    = xtot / nx;

  //app_log() << " begin printing" << std::endl;
  for (int ix = 0; ix < nx; ix++)
  {
    elec.G[0][0] = gradx;
    setScaledDriftPbyPandNodeCorr(tau, massinv, elec.G, drift);
    double dval = drift[0][0];

    double scale_factor = (-1. + std::sqrt(1. + 2. * gradx * gradx * tau / mass)) / (gradx * gradx * tau / mass);
    CHECK(dval == Approx(scale_factor * gradx * tau / mass));

    //app_log() << gradx << " " << dval << std::endl;
    gradx += dx;
  }
  //app_log() << " end printing." << std::endl;
}

TEST_CASE() [39/537]

qmcplusplus::TEST_CASE	(	"Hybrid Engine query store"	,
		""	[drivers][hybrid]
	)

This provides a basic test of the hybrid engine's check on whether vectors need to be stored.

Definition at line 22 of file test_HybridEngine.cpp.

References ADAPTIVE, app_log(), DESCENT, and REQUIRE().

{

    //A fake constructor is used that sets the hybrid engine's step_num_ variable to 0 instead of the usual -1
    std::unique_ptr<HybridEngine> hybridEngineObj = std::make_unique<HybridEngine>();

    //Descent and adaptive methods with associated numbers of update steps are added to the engine
    hybridEngineObj->addMethod(OptimizerType::DESCENT);
    hybridEngineObj->addUpdates(100);
    
    hybridEngineObj->addMethod(OptimizerType::ADAPTIVE);
    hybridEngineObj->addUpdates(3);

    //A typical number of vectors that might be requested over the course of a descent optimization in the hybrid method
    int test_store_num = 5;

    //Engine checks whether a vector should be stored. With step_num_ set to 0 this should be false.
    int result = hybridEngineObj->queryStore(test_store_num,OptimizerType::DESCENT);

    app_log() << "Hybrid Test Result: " << result << std::endl;

    REQUIRE(result == false);


}

TEST_CASE() [40/537]

qmcplusplus::TEST_CASE	(	"VirtualParticleSet"	,
		""	[particle]
	)

Definition at line 22 of file test_VirtualParticleSet.cpp.

References CHECK(), OHMMS::Controller, VirtualParticleSet::createResource(), DistanceTableAB::getDistances(), ParticleSet::getDistTableAB(), MinimalParticlePool::make_NiO_a4(), VirtualParticleSet::makeMoves(), ParticleSet::R, REQUIRE(), and ParticleSet::update().

{
  auto pset_pool = MinimalParticlePool::make_NiO_a4(OHMMS::Controller);

  auto& ions  = *pset_pool.getParticleSet("i");
  auto& elecs = *pset_pool.getParticleSet("e");

  elecs.R[0] = {1, 2, 3};
  elecs.R[1] = {2, 1, 3};
  elecs.R[2] = {3, 1, 2};
  elecs.R[3] = {3, 2, 1};

  ions.addTable(ions);
  ions.update();
  elecs.addTable(ions);
  elecs.addTable(elecs);
  elecs.update();


  ParticleSet elecs_clone(elecs);
  elecs_clone.update();

  VirtualParticleSet vp_Ni(elecs, 3);
  VirtualParticleSet vp_O(elecs, 5);

  VirtualParticleSet vp_Ni_clone(elecs_clone, 3);
  VirtualParticleSet vp_O_clone(elecs_clone, 5);

  vp_Ni_clone.makeMoves(elecs_clone, 3, {{0.1, 0.2, 0.3}, {0.2, 0.1, 0.3}, {0.3, 0.1, 0.2}});
  const DistanceTableAB& dt_vp_ion = vp_Ni_clone.getDistTableAB(0);
  CHECK(Approx(dt_vp_ion.getDistances()[2][1]) == 2.5020600118);

  // two walkers form a workgroup.
  // One electron of the first walker gets inside O sphere and one electron of the other gets inside Ni sphere.
  RefVectorWithLeader<VirtualParticleSet> vp_list(vp_Ni, {vp_O, vp_Ni_clone});
  ResourceCollection collection{"NLPPcollection"};
  vp_Ni.createResource(collection);

  {
    ResourceCollectionTeamLock<VirtualParticleSet> vp_res_lock(collection, vp_list);
  }

  vp_Ni_clone.makeMoves(elecs_clone, 3, {{0.1, 0.2, 0.3}, {0.3, 0.1, 0.2}, {0.2, 0.1, 0.3}});
  CHECK(Approx(vp_Ni_clone.R[2][0]) == 3.2);
  CHECK(Approx(vp_Ni_clone.R[2][1]) == 2.1);
  CHECK(Approx(vp_Ni_clone.R[2][2]) == 1.3);

  REQUIRE(dt_vp_ion.getDistances().size() == 3);
  CHECK(Approx(dt_vp_ion.getDistances()[2][1]) == 2.5784519198);
}

TEST_CASE() [41/537]

qmcplusplus::TEST_CASE	(	"J1 evaluate derivatives Jastrow"	,
		""	[wavefunction]
	)

Definition at line 22 of file test_J1OrbitalSoA.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSet::get(), ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), ParticleSet::R, VariableSet::removeInactive(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), VariableSet::size_of_active(), twf, and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1});
  ions_.R[0]                 = {0.0, 0.0, 0.0};
  SpeciesSet& ispecies       = ions_.getSpeciesSet();
  int HIdx                   = ispecies.addSpecies("H");
  int ichargeIdx             = ispecies.addAttribute("charge");
  ispecies(ichargeIdx, HIdx) = 1.0;

  elec_.setName("e");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1, 1});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {-0.5, -0.5, -0.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;
  tspecies(chargeIdx, upIdx) = -1.0;
  tspecies(massIdx, downIdx) = -1.0;
  // Necessary to set mass
  elec_.resetGroups();

  ions_.update();
  elec_.addTable(elec_);
  elec_.addTable(ions_);
  elec_.update();

  ions_.get(app_log());
  elec_.get(app_log());

  const char* jasxml = R"(<wavefunction name="psi0" target="e">
  <jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0">
    <correlation elementType="H" cusp="0.0" size="2" rcut="5.0">
      <coefficients id="J1H" type="Array"> 0.5 0.1 </coefficients>
    </correlation>
  </jastrow>
</wavefunction>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(jasxml);
  REQUIRE(okay);

  xmlNodePtr jas1 = doc.getRoot();

  // update all distance tables
  elec_.update();
  RuntimeOptions runtime_options;
  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  auto twf_ptr = wf_factory.buildTWF(jas1, runtime_options);
  auto& twf(*twf_ptr);
  twf.setMassTerm(elec_);
  twf.evaluateLog(elec_);
  twf.prepareGroup(elec_, 0);

  auto& twf_component_list = twf.getOrbitals();

  opt_variables_type active;
  twf.checkInVariables(active);
  active.removeInactive();
  int nparam = active.size_of_active();
  REQUIRE(nparam == 2);

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  //twf.evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);
  twf_component_list[0]->evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);

  // Numbers not validated
  std::vector<ValueType> expected_dlogpsi      = {-0.9336294487, -1.0196051794};
  std::vector<ValueType> expected_dhpsioverpsi = {-1.1596433096, 0.7595492539};
  for (int i = 0; i < nparam; i++)
  {
    CHECK(dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
  }
}

TEST_CASE() [42/537]

qmcplusplus::TEST_CASE	(	"StdRandom mt19937 determinism"	,
		""	[utilities]
	)

Definition at line 23 of file test_StdRandom.cpp.

References CHECK().

{
  // Verify StdRandom (MT19937 internally) generates a fixed sequence given an fixed initial seed
  // This is not guaranteed by Boost but appears to be the case
  StdRandom<double> our_rng(13);
  std::vector<double> expected = {0.7777024102, 0.6073413305, 0.237541216};
  for (auto i = 0; i < expected.size(); ++i)
    CHECK(our_rng() == Approx(expected[i]));
}

TEST_CASE() [43/537]

qmcplusplus::TEST_CASE	(	"Scalar Estimator Input"	,
		""	[estimators]
	)

Definition at line 23 of file test_ScalarEstimatorInputs.cpp.

References CHECK(), doc, LocalEnergyInput::get_type(), CSLocalEnergyInput::get_type(), RMCLocalEnergyInput::get_type(), Libxml2Document::getRoot(), getXMLAttributeValue(), lowerCase(), node, okay, Libxml2Document::parseFromString(), REQUIRE(), and ValidSpinDensityInput::xml.

{
  using input = testing::ValidScalarEstimatorInput;

  for (auto input_xml : input::xml)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    std::string atype(lowerCase(getXMLAttributeValue(node, "type")));
    std::string aname(lowerCase(getXMLAttributeValue(node, "name")));
    // Since legacy inconsistently used name instead of type attribute to specify scalar estimator type
    if (atype.empty() && !aname.empty())
      atype = aname;
    if (aname.empty() && !atype.empty())
      aname = atype;
    if (atype == "localenergy" || atype == "elocal")
    {
      LocalEnergyInput lei(node);
      CHECK(lowerCase(lei.get_type()) == "localenergy");
    }
    else if (atype == "cslocalenergy")
    {
      CSLocalEnergyInput cslei(node);
      CHECK(lowerCase(cslei.get_type()) == "cslocalenergy");
    }
    else if (atype == "rmc")
    {
      RMCLocalEnergyInput rmclei(node);
      CHECK(lowerCase(rmclei.get_type()) == "rmclocalenergy");
    }
    else
    {
      FAIL("Unhandled scalar estimator  " << atype);
    }
  }
}

TEST_CASE() [44/537]

qmcplusplus::TEST_CASE	(	"TwoBodyJastrow simple"	,
		""	[wavefunction]
	)

Definition at line 23 of file test_J2_derivatives.cpp.

References TwoBodyJastrow< FT >::checkOutVariables(), ParticleSet::create(), and ParticleSet::setName().

{
  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({1, 1});
  TwoBodyJastrow<FakeJasFunctor> jorb("J2_fake", elec, false);

  opt_variables_type active;
  jorb.checkOutVariables(active);
}

TEST_CASE() [45/537]

qmcplusplus::TEST_CASE	(	"spline_function_1"	,
		""	[numerics]
	)

Definition at line 23 of file test_one_dim_cubic_spline.cpp.

References CHECK(), CubicSplineSolve(), qmcplusplus::Units::charge::e, and n.

{
  const int n = 3;
  double x[n] = {0.0, 1.0, 2.0};
  double y[n] = {1.0, 2.0, 1.5};
  double y2[n];

  CubicSplineSolve(x, y, n, 1e+33, 1e+33, y2);

  CHECK(y2[0] == Approx(0));
  CHECK(y2[1] == Approx(-2.25));
  CHECK(y2[2] == Approx(0));
}

TEST_CASE() [46/537]

qmcplusplus::TEST_CASE	(	"solveGeneralizedEigenvalues"	,
		""	[drivers]
	)

Definition at line 23 of file test_Eigensolver.cpp.

References app_log(), CHECK(), qmcplusplus::Units::force::N, and Eigensolver::solveGeneralizedEigenvalues().

{
  // Eigenvalues and eigenvectors from gen_eigenval.py
  const int N = 2;
  Matrix<Real> Ovlp(N, N);
  Matrix<Real> Ham(N, N);

  Ovlp(0, 0) = 1.0;
  Ovlp(0, 1) = 0.1;
  Ovlp(1, 0) = 0.15;
  Ovlp(1, 1) = 1.0;

  Ham(0, 0) = -4.0;
  Ham(0, 1) = 0.2;
  Ham(1, 0) = 0.3;
  Ham(1, 1) = 1.0;
  std::vector<Real> ev(N);
  Matrix<Real> evec(N, N);
  Eigensolver::solveGeneralizedEigenvalues(Ham, Ovlp, ev, evec);
  CHECK(ev[0] == Approx(-4.10958));
  CHECK(ev[1] == Approx(1.00298));
  app_log() << "ev = " << ev[0] << " " << ev[1] << std::endl;

  app_log() << " evec " << evec(0, 0) << " " << evec(0, 1) << std::endl;
  app_log() << " evec " << evec(1, 0) << " " << evec(1, 1) << std::endl;

  CHECK(evec(0, 0) == Approx(-1.0));
  CHECK(evec(0, 1) == Approx(0.17935662));
  CHECK(evec(1, 0) == Approx(0.01992851));
  CHECK(evec(1, 1) == Approx(1.0));
}

TEST_CASE() [47/537]

qmcplusplus::TEST_CASE	(	"WaveFunctionFactory"	,
		""	[wavefunction]
	)

Definition at line 23 of file test_wavefunction_factory.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), WaveFunctionFactory::buildTWF(), OHMMS::Controller, doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), and REQUIRE().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto qp = std::make_unique<ParticleSet>(simulation_cell);
  std::vector<int> agroup(2, 1);
  qp->setName("e");
  qp->create(agroup);
  qp->R[0] = {1.0, 2.0, 3.0};
  qp->R[1] = {0.0, 1.1, 2.2};

  SpeciesSet& tspecies       = qp->getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;

  qp->update();

  WaveFunctionFactory::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(qp));

  WaveFunctionFactory wff(*particle_set_map["e"], particle_set_map, c);

  const char* wavefunction_xml = R"(<wavefunction>
         <jastrow type="Two-Body" name="J2" function="bspline" print="yes" gpu="no">
            <correlation speciesA="u" speciesB="d" size="8" cutoff="10.0">
               <coefficients id="ud" type="Array">
0.5954603818 0.5062051797 0.3746940461 0.2521010502 0.1440163317 0.07796688253
0.03804420551 0.01449320872
               </coefficients>
            </correlation>
         </jastrow>
</wavefunction>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(wavefunction_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  RuntimeOptions runtime_options;
  auto twf_ptr = wff.buildTWF(root, runtime_options);

  REQUIRE(twf_ptr != nullptr);
  REQUIRE(twf_ptr->size() == 1);

  auto& j2_base = twf_ptr->getOrbitals()[0];
  REQUIRE(j2_base != nullptr);
}

TEST_CASE() [48/537]

qmcplusplus::TEST_CASE	(	"CUDA_allocators"	,
		""	[CUDA]
	)

Definition at line 23 of file test_CUDAallocator.cpp.

References cudaErrorCheck(), cudaMemoryTypeDevice, cudaMemoryTypeHost, cudaMemoryTypeManaged, cudaPointerAttributes, cudaPointerGetAttributes, Vector< T, Alloc >::data(), and REQUIRE().

{
  { // CUDAManagedAllocator
    Vector<double, CUDAManagedAllocator<double>> vec(1024);
    cudaPointerAttributes attr;
    cudaErrorCheck(cudaPointerGetAttributes(&attr, vec.data()), "cudaPointerGetAttributes failed!");
#if (CUDART_VERSION >= 10000 || HIP_VERSION_MAJOR >= 6)
    REQUIRE(attr.type == cudaMemoryTypeManaged);
#endif
  }
  { // CUDAAllocator
    Vector<double, CUDAAllocator<double>> vec(1024);
    cudaPointerAttributes attr;
    cudaErrorCheck(cudaPointerGetAttributes(&attr, vec.data()), "cudaPointerGetAttributes failed!");
#if (CUDART_VERSION >= 10000 || HIP_VERSION_MAJOR >= 6)
    REQUIRE(attr.type == cudaMemoryTypeDevice);
#else
    REQUIRE(attr.memoryType == cudaMemoryTypeDevice);
#endif
  }
  { // CUDAHostAllocator
    Vector<double, CUDAHostAllocator<double>> vec(1024);
    cudaPointerAttributes attr;
    cudaErrorCheck(cudaPointerGetAttributes(&attr, vec.data()), "cudaPointerGetAttributes failed!");
#if (CUDART_VERSION >= 10000 || HIP_VERSION_MAJOR >= 6)
    REQUIRE(attr.type == cudaMemoryTypeHost);
#else
    REQUIRE(attr.memoryType == cudaMemoryTypeHost);
#endif
  }
#if !defined(QMC_DISABLE_HIP_HOST_REGISTER)
  { // CUDALockedPageAllocator
    Vector<double, CUDALockedPageAllocator<double>> vec(1024);
    cudaPointerAttributes attr;
    cudaErrorCheck(cudaPointerGetAttributes(&attr, vec.data()), "cudaPointerGetAttributes failed!");
#if (CUDART_VERSION >= 10000 || HIP_VERSION_MAJOR >= 6)
    REQUIRE(attr.type == cudaMemoryTypeHost);
#else
    REQUIRE(attr.memoryType == cudaMemoryTypeHost);
#endif
    Vector<double, CUDALockedPageAllocator<double>> vecb(vec);
  }
#endif
  { // CUDALockedPageAllocator zero size and copy constructor
    Vector<double, CUDALockedPageAllocator<double>> vec;
    Vector<double, CUDALockedPageAllocator<double>> vecb(vec);
  }
}

TEST_CASE() [49/537]

qmcplusplus::TEST_CASE	(	"CompositeSPO::diamond_1x1x1"	,
		"[wavefunction"
	)

Definition at line 23 of file test_CompositeSPOSet.cpp.

References CompositeSPOSet::add(), ProjectData::BATCH, CHECK(), comm, OHMMS::Controller, doc, CompositeSPOSet::evaluate_notranspose(), SPOSet::getOrbitalSetSize(), ProjectData::getRuntimeOptions(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), outputManager, particle_pool, OutputManagerClass::pause(), pset, SPOSet::size(), test_project, twf, and wavefunction_pool.

{
  Libxml2Document doc;

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm;
  comm = OHMMS::Controller;
  outputManager.pause();

  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset = *particle_pool.getParticleSet("e");
  auto& twf  = *wavefunction_pool.getWaveFunction("wavefunction");

  CompositeSPOSet comp_sposet("one_composite_set");

  std::vector<std::string> sposets{"spo_ud", "spo_dm"};
  for (auto sposet_str : sposets)
  {
    auto& sposet = twf.getSPOSet(sposet_str);
    comp_sposet.add(sposet.makeClone());
  }
  CHECK(comp_sposet.size() == 8);

  SPOSet::ValueMatrix psiM(pset.R.size(), comp_sposet.getOrbitalSetSize());
  SPOSet::GradMatrix dpsiM(pset.R.size(), comp_sposet.getOrbitalSetSize());
  SPOSet::ValueMatrix d2psiM(pset.R.size(), comp_sposet.getOrbitalSetSize());
  comp_sposet.evaluate_notranspose(pset, 0, pset.R.size(), psiM, dpsiM, d2psiM);
}

TEST_CASE() [50/537]

qmcplusplus::TEST_CASE	(	"SoaDistanceTableAA compute_size"	,
		""	[distance_table]
	)

Definition at line 23 of file test_SoaDistanceTableAA.cpp.

References CHECK(), SoaDistanceTableAA< T, D, SC >::compute_size(), ParticleSet::create(), ParticleSet::getTotalNum(), and ParticleSet::setName().

{
  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.setName("e");
  elec.create({6, 4});
  
  // using open BC
  SoaDistanceTableAA<OHMMS_PRECISION, OHMMS_DIM, SUPERCELL_OPEN + SOA_OFFSET> dt_ee(elec);

  const size_t Alignment = getAlignment<OHMMS_PRECISION>();

  // create reference values
  assert(elec.getTotalNum() == 10);
  std::vector<int> ref_results(10);
  if (Alignment == 4)
    ref_results = {0, 4, 8, 12, 16, 24, 32, 40, 48, 60};
  else if (Alignment == 8)
    ref_results = {0, 8, 16, 24, 32, 40, 48, 56, 64, 80};

  // run checks
  if (Alignment == 4 || Alignment == 8)
  {
    std::cout << "testing Alignment = " << Alignment << std::endl;
    for (int i = 0; i < ref_results.size(); i++)
      CHECK(dt_ee.compute_size(i) == ref_results[i]);
  }
}

TEST_CASE() [51/537]

qmcplusplus::TEST_CASE	(	"VMCFactory Instantiation"	,
		""	[drivers]
	)

Definition at line 23 of file test_VMCFactoryNew.cpp.

References doc, Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), REQUIRE(), UPDATE_MODE, qmcplusplus::testing::valid_vmc_input_sections, and qmcplusplus::testing::valid_vmc_input_vmc_batch_index.

{
  using namespace testing;
  Libxml2Document doc;

  bool okay = doc.parseFromString(valid_vmc_input_sections[valid_vmc_input_vmc_batch_index]);
  REQUIRE(okay);
  xmlNodePtr node = doc.getRoot();
  std::bitset<QMC_MODE_MAX> vmc_mode;
  vmc_mode[UPDATE_MODE] = true;
  int qmc_counter       = 0;
  VMCFactoryNew vmc_factory(node, vmc_mode[UPDATE_MODE]);
}

TEST_CASE() [52/537]

qmcplusplus::TEST_CASE	(	"selectEigenvalues"	,
		""	[drivers]
	)

Definition at line 23 of file test_LinearMethod.cpp.

References CHECK(), and LinearMethod::selectEigenvalue().

{
  LinearMethod lm;
  const int Ne = 4; // Number of eigenvalues
  const int Nv = 4; // Size of eigenvectors

  // For direct solvers, Ne == Nv, but for iterative solvers we may have Ne <= Nv;

  Matrix<Real> evecs(Ne, Nv);
  evecs       = 1.0;
  evecs(0, 0) = 2.0;
  evecs(1, 0) = 3.0;
  std::vector<Real> evals{-1.2, -1.5}; // size Ne
  std::vector<Real> selected_evec(Nv);
  Real zerozero      = -1.0;
  Real selected_eval = lm.selectEigenvalue(evals, evecs, zerozero, selected_evec);

  // Selects the closest to zerozero - 2.0
  CHECK(selected_eval == Approx(-1.5));

  CHECK(selected_evec[0] == Approx(1.0));
  CHECK(selected_evec[1] == Approx(1.0 / 3.0));
}

TEST_CASE() [53/537]

qmcplusplus::TEST_CASE	(	"make_seed"	,
		""	[utilities]
	)

Definition at line 24 of file test_rng.cpp.

References make_seed(), and REQUIRE().

{
  // not sure what to test here - mostly that it doesn't crash
  // It's based on 'time' so it will return different values at different calls
  // If the time is the same (1 second resolution), different inputs should
  //  give different seeds.
  unsigned int seed1 = make_seed(0, 0);
  unsigned int seed2 = make_seed(1, 1);

  REQUIRE(seed1 != seed2);
}

TEST_CASE() [54/537]

qmcplusplus::TEST_CASE	(	"compute_batch_parameters"	,
		""	[drivers]
	)

Definition at line 24 of file test_QMCCostFunctionBatched.cpp.

References batch_size, CHECK(), and compute_batch_parameters().

{
  int sample_size = 1;
  int batch_size  = 1;

  int num_batches;
  int final_batch_size;

  compute_batch_parameters(sample_size, batch_size, num_batches, final_batch_size);
  CHECK(num_batches == 1);
  CHECK(final_batch_size == 1);


  sample_size = 11;
  batch_size  = 4;

  compute_batch_parameters(sample_size, batch_size, num_batches, final_batch_size);
  CHECK(num_batches == 3);
  CHECK(final_batch_size == 3);

  batch_size = 0;
  compute_batch_parameters(sample_size, batch_size, num_batches, final_batch_size);
  CHECK(num_batches == 0);
  CHECK(final_batch_size == 0);
}

TEST_CASE() [55/537]

qmcplusplus::TEST_CASE	(	"Density Estimator"	,
		""	[hamiltonian]
	)

Definition at line 24 of file test_density_estimator.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), ParticleSet::create(), DensityEstimator::evaluate(), ParticleSet::getSpeciesSet(), ParticleSet::R, ParticleSet::resetGroups(), OperatorBase::setHistories(), ParticleSet::setName(), and ParticleSet::update().

{
  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.setName("elec");
  elec.create({2});
  elec.R[0] = {0.0, 1.0, 0.0};
  elec.R[1] = {0.4, 0.3, 0.0};

  SpeciesSet& tspecies = elec.getSpeciesSet();
  int upIdx            = tspecies.addSpecies("u");
  //int chargeIdx = tspecies.addAttribute("charge");
  int massIdx                 = tspecies.addAttribute("mass");
  int eChargeIdx              = tspecies.addAttribute("charge");
  tspecies(eChargeIdx, upIdx) = -1.0;
  tspecies(massIdx, upIdx)    = 1.0;

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();
  elec.update();

  DensityEstimator density_estimator(elec);

  ParticleSet::Walker_t dummy = ParticleSet::Walker_t(1);
  density_estimator.setHistories(dummy);

  const double val = density_estimator.evaluate(elec);
  CHECK(val == Approx(0.0));
}

TEST_CASE() [56/537]

qmcplusplus::TEST_CASE	(	"WFOptDriverInput readXML"	,
		""	[drivers]
	)

Definition at line 24 of file test_WFOptDriverInput.cpp.

References doc, WFOptDriverInput::get_opt_crowd_size(), WFOptDriverInput::get_opt_method(), WFOptDriverInput::get_opt_num_crowds(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), WFOptDriverInput::readXML(), REQUIRE(), and qmcplusplus::testing::valid_opt_input_sections.

{
  auto xml_test = [](const char* driver_xml) {
    Libxml2Document doc;
    bool okay = doc.parseFromString(driver_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    WFOptDriverInput wfoptdriver_input;
    wfoptdriver_input.readXML(node);

    if (wfoptdriver_input.get_opt_method() == "")
    {
      REQUIRE(wfoptdriver_input.get_opt_num_crowds() == 0);
      REQUIRE(wfoptdriver_input.get_opt_crowd_size() == 1);
    }
    else if (wfoptdriver_input.get_opt_method() == "test")
    {
      REQUIRE(wfoptdriver_input.get_opt_num_crowds() == 4);
      REQUIRE(wfoptdriver_input.get_opt_crowd_size() == 8);
    }
    else
    {
      std::cout << "Unknown opt method: " << wfoptdriver_input.get_opt_method() << std::endl;
      REQUIRE(false); // optimizer method name not one of the two options
    }
  };

  std::for_each(testing::valid_opt_input_sections.begin(), testing::valid_opt_input_sections.end(), xml_test);
}

TEST_CASE() [57/537]

qmcplusplus::TEST_CASE	(	"Legendre"	,
		""	[numerics]
	)

Definition at line 24 of file test_ylm.cpp.

References abs(), CHECK(), and LegendrePll().

{
  // l=0 should be 1.0 for all values
  double v = LegendrePll(0, 0.5);
  CHECK(v == Approx(1.0));

  // check endpoints
  for (int i = 0; i < 10; i++)
  {
    double vp1 = LegendrePll(0, 2.0);
    CHECK(vp1 == Approx(1.0));
    double vm1 = LegendrePll(0, 2.0);
    CHECK(std::abs(vm1) == Approx(1.0));
  }
}

TEST_CASE() [58/537]

qmcplusplus::TEST_CASE	(	"StructFact"	,
		""	[lrhandler]
	)

evalaute bare Coulomb in 3D using LRHandlerTemp

Definition at line 24 of file test_StructFact.cpp.

References SpeciesSet::addSpecies(), app_log(), CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::create(), Tensor< T, D >::diagonal(), qmcplusplus::Units::charge::e, SimulationCell::getKLists(), ParticleSet::getLRBox(), ParticleSet::getSpeciesSet(), ParticleSet::groups(), KContainer::numk, ParticleSet::R, CrystalLattice< T, D >::R, REQUIRE(), CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, StructFact::updateAllPart(), and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds     = true;
  Lattice.LR_dim_cutoff = 30.;
  Lattice.R.diagonal(5.0);
  Lattice.reset();
  CHECK(Approx(Lattice.Volume) == 125);
  Lattice.SetLRCutoffs(Lattice.Rv);
  Lattice.printCutoffs(app_log());
  CHECK(Approx(Lattice.LR_rc) == 2.5);
  CHECK(Approx(Lattice.LR_kc) == 12);

  Lattice.LR_dim_cutoff = 125;
  const SimulationCell simulation_cell(Lattice);
  ParticleSet ref(simulation_cell);       // handler needs ref.getSimulationCell().getKLists()

  SpeciesSet& tspecies = ref.getSpeciesSet();
  int upIdx            = tspecies.addSpecies("u");
  int downIdx          = tspecies.addSpecies("d");

  ref.create({3,1});
  ref.R[0] = {0.0, 1.0, 2.0};
  ref.R[1] = {1.0, 0.2, 3.0};
  ref.R[2] = {0.3, 4.0, 1.4};
  ref.R[3] = {3.2, 4.7, 0.7};

  REQUIRE(simulation_cell.getKLists().numk == 263786);
  StructFact sk(ref.getLRBox(), simulation_cell.getKLists());
  sk.updateAllPart(ref);

  CHECK(sk.rhok_r.rows() == ref.groups());
  CHECK(sk.rhok_i.rows() == ref.groups());
  CHECK(sk.rhok_r.cols() == simulation_cell.getKLists().numk);
  CHECK(sk.rhok_i.cols() == simulation_cell.getKLists().numk);

  std::vector<std::complex<double>> rhok_sum_ref{-125.80618630936, 68.199075127271};

  for (int i = 0; i < ref.groups(); i++)
  {
    std::complex<QMCTraits::RealType> rhok_sum, rhok_even_sum;
    for (int ik = 0; ik < simulation_cell.getKLists().numk; ik++)
      rhok_sum += std::complex<QMCTraits::RealType>(sk.rhok_r[i][ik], sk.rhok_i[i][ik]);

    //std::cout << std::setprecision(14) << rhok_sum << std::endl;
    CHECK(ComplexApprox(rhok_sum).epsilon(5e-5) == rhok_sum_ref[i]);
  }
}

TEST_CASE() [59/537]

qmcplusplus::TEST_CASE	(	"array"	,
		""	[OhmmsPETE]
	)

Definition at line 24 of file test_Array.cpp.

References qmcplusplus::Units::distance::A, B(), CHECK(), and REQUIRE().

{
  using Array1D = Array<double, 1>;
  Array1D A(3);
  Array1D B(3);

  // iterator
  auto ia = A.begin();
  for (; ia != A.end(); ia++)
  {
    *ia = 1.0;
  }

  // Assignment.   This eventually generates a call to 'evaluate' in OhmmsVector.h
  //  To do: pointer to tutorial on expression template techniques
  B = A;

  for (auto& element : B)
    element *= 3.1;

  CHECK(B(0) == Approx(3.1));
  CHECK(B(1) == Approx(3.1));
  CHECK(B(2) == Approx(3.1));
  REQUIRE(B == B);
  REQUIRE(!(B == A));
  REQUIRE(A != B);
}

TEST_CASE() [60/537]

qmcplusplus::TEST_CASE	(	"matrix"	,
		""	[OhmmsPETE]
	)

Definition at line 24 of file test_Matrix.cpp.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, CHECK(), and REQUIRE().

{
  using Mat = Matrix<OHMMS_PRECISION>;
  Mat A(3, 3);
  Mat B(3, 3);
  Mat C(3, 3);

  for (int i = 0; i < 3; i++)
  {
    for (int j = 0; j < 3; j++)
    {
      B(i, j) = (i + j) * 2.1;
    }
  }

  // Assign to all elements
  A = 1.0;

  // Assignment.   This eventually generates a call to 'evaluate' in OhmmsVector.h
  C = A;

  // *= operator in OhmmMatrixOperators.h
  A *= 3.1;

  // iterator
  Mat::iterator ia = A.begin();
  for (; ia != A.end(); ia++)
  {
    CHECK(*ia == Approx(3.1));
  }

  REQUIRE( A == A);
  REQUIRE( A != C);

  // copy constructor and copy method
  Mat D(C);
  CHECK(D.rows() == 3);
  CHECK(D.cols() == 3);

  // swap_rows
  A(0, 0) = 0.0;
  A(0, 1) = 1.0;
  A(1, 0) = 1.0;
  A(1, 1) = 2.0;
  A.swap_rows(0, 1);
  CHECK(A(0, 0) == 1.0);
  CHECK(A(0, 1) == 2.0);
  CHECK(A(1, 0) == 0.0);
  CHECK(A(1, 1) == 1.0);
  // swap_cols
  A.swap_cols(0, 1);
  CHECK(A(0, 0) == 2.0);
  CHECK(A(0, 1) == 1.0);
  CHECK(A(1, 0) == 1.0);
  CHECK(A(1, 1) == 0.0);
}

TEST_CASE() [61/537]

qmcplusplus::TEST_CASE	(	"ParallelExecutor<STD> function case"	,
		""	[concurrency]
	)

Definition at line 24 of file test_ParallelExecutorSTD.cpp.

References REQUIRE(), and TestTask().

{
  int num_threads = 8;
  ParallelExecutor<Executor::STD_THREADS> test_block;
  std::atomic<int> count(0);
  test_block(num_threads, TestTask, std::ref(count));
  REQUIRE(count == 8);
}

TEST_CASE() [62/537]

qmcplusplus::TEST_CASE	(	"QMCDriverInput readXML"	,
		""	[drivers]
	)

Definition at line 24 of file test_QMCDriverInput.cpp.

References doc, QMCDriverInput::get_qmc_method(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), QMCDriverInput::readXML(), REQUIRE(), qmcplusplus::testing::valid_dmc_input_dmc_batch_index, qmcplusplus::testing::valid_dmc_input_sections, qmcplusplus::testing::valid_vmc_input_sections, and qmcplusplus::testing::valid_vmc_input_vmc_batch_index.

{
  auto xml_test = [](const char* driver_xml) {
    Libxml2Document doc;
    bool okay = doc.parseFromString(driver_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    QMCDriverInput qmcdriver_input;
    qmcdriver_input.readXML(node);
    REQUIRE(qmcdriver_input.get_qmc_method().size() > 0);
  };

  std::for_each(testing::valid_vmc_input_sections.begin() + testing::valid_vmc_input_vmc_batch_index,
                testing::valid_vmc_input_sections.end(), xml_test);

  std::for_each(testing::valid_dmc_input_sections.begin() + testing::valid_dmc_input_dmc_batch_index,
                testing::valid_dmc_input_sections.end(), xml_test);
}

TEST_CASE() [63/537]

qmcplusplus::TEST_CASE	(	"ParticleSet distance table management"	,
		""	[particle]
	)

Definition at line 24 of file test_ParticleSet.cpp.

References ParticleSet::addTable(), ParticleSet::getDistTable(), REQUIRE(), and ParticleSet::setName().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  ParticleSet elecs(simulation_cell);

  ions.setName("ions");
  elecs.setName("electrons");

  const int ii_table_id = ions.addTable(ions);
  const int ie_table_id = ions.addTable(elecs);
  const int ei_table_id = elecs.addTable(ions);
  const int ee_table_id = elecs.addTable(elecs);

  REQUIRE(ii_table_id == 0);
  REQUIRE(ie_table_id == 1);
  REQUIRE(ei_table_id == 0);
  REQUIRE(ee_table_id == 1);

  // second query
  const int ii_table_id2 = ions.addTable(ions);
  const int ie_table_id2 = ions.addTable(elecs);
  const int ei_table_id2 = elecs.addTable(ions);
  const int ee_table_id2 = elecs.addTable(elecs);

  REQUIRE(ii_table_id2 == 0);
  REQUIRE(ie_table_id2 == 1);
  REQUIRE(ei_table_id2 == 0);
  REQUIRE(ee_table_id2 == 1);

  REQUIRE(&(ions.getDistTable(ii_table_id2).get_origin()) == &ions);
  REQUIRE(&(ions.getDistTable(ie_table_id2).get_origin()) == &elecs);
  REQUIRE(&(elecs.getDistTable(ei_table_id2).get_origin()) == &ions);
  REQUIRE(&(elecs.getDistTable(ee_table_id2).get_origin()) == &elecs);

  ParticleSet elecs_copy(elecs);
  REQUIRE(elecs_copy.getDistTable(ei_table_id2).get_origin().getName() == "ions");
  REQUIRE(elecs_copy.getDistTable(ee_table_id2).get_origin().getName() == "electrons");
}

TEST_CASE() [64/537]

qmcplusplus::TEST_CASE	(	"cuSolverInverter_bench"	,
		""	[wavefunction][benchmark]
	)

Definition at line 24 of file benchmark_cuSolverInverter.cpp.

References check_matrix_result, CHECKED_ELSE(), checkMatrix(), cuSolverInverter< T_FP >::invert_transpose(), DiracMatrix< T_FP >::invert_transpose(), qmcplusplus::Units::distance::m, qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::Units::force::N, and Matrix< T, Alloc >::resize().

{
#ifdef QMC_COMPLEX
  using FullPrecValue = std::complex<double>;
#else
  using FullPrecValue = double;
#endif

  cuSolverInverter<FullPrecValue> solver;

  const int N = 1024;

  Matrix<FullPrecValue> m(N, N);
  Matrix<FullPrecValue> m_invT(N, N);
  Matrix<FullPrecValue> m_invT_CPU(N, N);
  Matrix<FullPrecValue, CUDAAllocator<FullPrecValue>> m_invGPU;
  std::complex<double> log_value;
  m.resize(N, N);
  m_invT.resize(N, N);
  m_invT_CPU.resize(N, N);
  m_invGPU.resize(N, N);

  testing::MakeRngSpdMatrix<FullPrecValue> makeRngSpdMatrix{};
  makeRngSpdMatrix(m);

  BENCHMARK("cuSolverInverter") { solver.invert_transpose(m, m_invT, m_invGPU, log_value); };

  DiracMatrix<FullPrecValue> dmat;
  BENCHMARK("CPU") { dmat.invert_transpose(m, m_invT_CPU, log_value); };

  auto check_matrix_result = checkMatrix(m_invT, m_invT_CPU);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [65/537]

qmcplusplus::TEST_CASE	(	"LogGridLight"	,
		""	[wavefunction][LCAO]
	)

Definition at line 25 of file test_multiquintic_spline.cpp.

References CHECK(), LogGridLight< T >::getCLForQuintic(), LogGridLight< T >::locate(), REQUIRE(), and LogGridLight< T >::set().

{
  LogGridLight<double> grid;
  grid.set(0.1, 1.0, 5);

  int idx = grid.locate(0.1);
  REQUIRE(idx == 0);

  int idx2 = grid.locate(0.9);
  REQUIRE(idx2 == 3);

  double t = grid(0);
  CHECK(t == Approx(0.1));

  int idx3  = 0;
  double t2 = grid.getCLForQuintic(0.1, idx3);
  REQUIRE(idx3 == 0);
  CHECK(t2 == Approx(0.0));
}

TEST_CASE() [66/537]

qmcplusplus::TEST_CASE	(	"ReferencePointsInput::parseXML::valid"	,
		""	[estimators]
	)

Definition at line 25 of file test_ReferencePointsInput.cpp.

References doc, Libxml2Document::getRoot(), node, okay, and Libxml2Document::parseFromString().

{
  using Input = testing::ValidReferencePointsInputs;
  for (auto input_xml : Input::xml)
  {
    Libxml2Document doc;
    bool okay       = doc.parseFromString(input_xml);
    xmlNodePtr node = doc.getRoot();

    // Will throw if input is invalid.
    ReferencePointsInput rpi(node);
  }
}

TEST_CASE() [67/537]

qmcplusplus::TEST_CASE	(	"ewald3d"	,
		""	[lrhandler]
	)

evalaute bare Coulomb using EwaldHandler3D

Definition at line 25 of file test_ewald3d.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::createSK(), Tensor< T, D >::diagonal(), EwaldHandler3D::evaluate(), EwaldHandler3D::evaluateLR(), EwaldHandler3D::initBreakup(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, LRHandlerBase::MaxKshell, CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, EwaldHandler3D::Sigma, sqrt(), and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds     = true;
  Lattice.LR_dim_cutoff = 30.;
  Lattice.R.diagonal(5.0);
  Lattice.reset();
  CHECK(Lattice.Volume == Approx(125));
  Lattice.SetLRCutoffs(Lattice.Rv);
  //Lattice.printCutoffs(app_log());
  CHECK(Lattice.LR_rc == Approx(2.5));
  CHECK(Lattice.LR_kc == Approx(12));

  const SimulationCell simulation_cell(Lattice);
  ParticleSet ref(simulation_cell);       // handler needs ref.getSimulationCell().getKLists()
  ref.createSK();
  EwaldHandler3D handler(ref, Lattice.LR_kc);

  // make sure initBreakup changes the default sigma
  CHECK(handler.Sigma == Approx(Lattice.LR_kc));
  handler.initBreakup(ref);
  CHECK(handler.Sigma == Approx(std::sqrt(Lattice.LR_kc / (2.0 * Lattice.LR_rc))));

  std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
  CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
     handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
  CHECK(handler.LR_rc == Approx(2.5));
  CHECK(handler.LR_kc == Approx(12));

  mRealType r, dr, rinv;
  mRealType vsr, vlr;
  int nr = 101;
  dr     = 5.0 / nr; // L/[# of grid points]
  for (int ir = 1; ir < nr; ir++)
  {
    r    = ir * dr;
    rinv = 1. / r;
    vsr  = handler.evaluate(r, rinv);
    vlr  = handler.evaluateLR(r);
    // short-range part must vanish after rcut
    if (r > 2.5)
      CHECK(vsr == Approx(0.0));
    // sum must recover the Coulomb potential
    CHECK(vsr + vlr == Approx(rinv));
  }
}

TEST_CASE() [68/537]

qmcplusplus::TEST_CASE	(	"vector"	,
		""	[OhmmsPETE]
	)

Definition at line 25 of file test_Vector.cpp.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, CHECK(), and REQUIRE().

{
  using vec_t = Vector<double>;
  vec_t A(3);
  vec_t B(3);

  // iterator
  vec_t::iterator ia = A.begin();
  for (; ia != A.end(); ia++)
  {
    *ia = 1.0;
  }

  // Assignment.   This eventually generates a call to 'evaluate' in OhmmsVector.h
  //  To do: pointer to tutorial on expression template techniques
  B = A;

  // *= operator in OhmmVectorOperators.h
  B *= 3.1;

  CHECK(B[0] == Approx(3.1));
  CHECK(B[1] == Approx(3.1));
  CHECK(B[2] == Approx(3.1));
  REQUIRE(B == B);
  REQUIRE(!(B == A));

  vec_t C(2);
  REQUIRE(A != B);
  REQUIRE(A != B);
}

TEST_CASE() [69/537]

qmcplusplus::TEST_CASE	(	"vector"	,
		""	[OhmmsSoA]
	)

Definition at line 25 of file test_vector_soa.cpp.

References CHECK().

{
  using vec_t     = Vector<TinyVector<double, 3>>;
  using vec_soa_t = VectorSoaContainer<double, 3>;

  vec_t R(4);
  vec_soa_t RSoA(4);

  R[0] = TinyVector<double, 3>(0.00000000, 0.00000000, 0.00000000);
  R[1] = TinyVector<double, 3>(1.68658058, 1.68658058, 1.68658058);
  R[2] = TinyVector<double, 3>(3.37316115, 3.37316115, 0.00000000);
  R[3] = TinyVector<double, 3>(5.05974172, 5.05974172, 1.68658058);

  RSoA.copyIn(R);

  //check in value
  CHECK(R[1][0] == Approx(1.68658058));
  CHECK(R[1][1] == Approx(1.68658058));
  CHECK(R[1][2] == Approx(1.68658058));

  //check out value
  CHECK(RSoA[1][0] == Approx(1.68658058));
  CHECK(RSoA[1][1] == Approx(1.68658058));
  CHECK(RSoA[1][2] == Approx(1.68658058));

  //check view value
  vec_soa_t RSoA_view(RSoA.data(), RSoA.size(), RSoA.capacity());
  CHECK(RSoA_view[1][0] == Approx(1.68658058));
  CHECK(RSoA_view[1][1] == Approx(1.68658058));
  CHECK(RSoA_view[1][2] == Approx(1.68658058));
}

TEST_CASE() [70/537]

qmcplusplus::TEST_CASE	(	"Basic Gaussian"	,
		""	[numerics]
	)

Definition at line 25 of file test_gaussian_basis.cpp.

References CHECK(), GaussianCombo< T >::BasicGaussian::df(), GaussianCombo< T >::BasicGaussian::evaluate(), GaussianCombo< T >::BasicGaussian::f(), and GaussianCombo< T >::BasicGaussian::reset().

{
  GaussianCombo<real_type>::BasicGaussian g1(3.0, 1.0);

  real_type alpha = 3.0;
  g1.reset(alpha, 1.0);

  real_type r = 1.2;

  real_type f = g1.f(r * r);
  //std::cout << "f = " << f << std::endl << std::endl;
  CHECK(f == Approx(0.0132998835424438));

  real_type df = g1.df(r, r * r);
  //std::cout << "df = " << df << std::endl << std::endl;
  CHECK(df == Approx(-0.0957591615055951));

  df            = 0.0;
  real_type ddf = 0.0;
  f             = g1.evaluate(r, r * r, df, ddf);
  //std::cout << "f = " << f << " " << df << " " << ddf << std::endl;
  CHECK(f == Approx(0.0132998835424438));
  CHECK(df == Approx(-0.0957591615055951));
  CHECK(ddf == Approx(0.609666661585622));

  df            = 0.0;
  ddf           = 0.0;
  real_type d3f = 0.0;
  f             = g1.evaluate(r, r * r, df, ddf, d3f);
  //std::cout << "f = " << f << " " << df << " " << ddf  << " " << d3f << std::endl;
  CHECK(f == Approx(0.0132998835424438));
  CHECK(df == Approx(-0.0957591615055951));
  CHECK(ddf == Approx(0.609666661585622));
  CHECK(d3f == Approx(-3.24049002534934));
}

TEST_CASE() [71/537]

qmcplusplus::TEST_CASE	(	"parsewords_empty"	,
		""	[utilities]
	)

Definition at line 25 of file test_parser.cpp.

References parsewords(), and REQUIRE().

{
  string input = "";
  vector<string> outlist;
  unsigned int num = parsewords(input.c_str(), outlist);

  REQUIRE(num == 0);
  REQUIRE(outlist.size() == 0);
}

TEST_CASE() [72/537]

qmcplusplus::TEST_CASE	(	"prime number set 32 bit"	,
		""	[utilities]
	)

Definition at line 26 of file test_prime_set.cpp.

References PrimeNumberSet< UIntType >::get(), REQUIRE(), and PrimeNumberSet< UIntType >::size().

{
  PrimeNumberSet<uint32_t> pns;
  //std::cout << "32 bit size = "<< pns.size() << std::endl;
  REQUIRE(pns.size() == 4097);
  REQUIRE(pns[0] == 3);

  std::vector<uint32_t> more_primes;
  // get prime numbers already in the list
  pns.get(1, 2, more_primes);
  REQUIRE(more_primes.size() == 2);
  REQUIRE(more_primes[0] == 5);

  // generate additional prime numbers
  pns.get(4098, 2, more_primes);
  REQUIRE(more_primes.size() == 4);
  REQUIRE(more_primes[2] > pns[4096]);
}

TEST_CASE() [73/537]

qmcplusplus::TEST_CASE	(	"ParallelExecutor<OPENMP> function case"	,
		""	[concurrency]
	)

Definition at line 26 of file test_ParallelExecutorOPENMP.cpp.

References omp_get_max_threads(), REQUIRE(), and TestTaskOMP().

{
  const int num_threads = omp_get_max_threads();
  ParallelExecutor<Executor::OPENMP> test_block;
  int count(0);
  test_block(num_threads, TestTaskOMP, std::ref(count));
  REQUIRE(count == num_threads);
}

TEST_CASE() [74/537]

qmcplusplus::TEST_CASE	(	"SpinDensityInput::readXML"	,
		""	[estimators]
	)

Definition at line 26 of file test_SpinDensityInput.cpp.

References SpinDensityInput::calculateDerivedParameters(), CHECK(), doc, CrystalLattice< T, D >::explicitly_defined, SpinDensityInput::DerivedParameters::gdims, SpinDensityInput::get_cell(), Libxml2Document::getRoot(), SpinDensityInput::DerivedParameters::grid, lattice, qmcplusplus::testing::makeTestLattice(), node, SpinDensityInput::DerivedParameters::npoints, okay, Libxml2Document::parseFromString(), REQUIRE(), sdi, and ValidSpinDensityInput::xml.

{
  using POLT    = PtclOnLatticeTraits;
  using Lattice = POLT::ParticleLayout;
  using input = testing::ValidSpinDensityInput;
  for (auto input_xml : input::xml)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();

    SpinDensityInput sdi(node);

    Lattice lattice;
    if (sdi.get_cell().explicitly_defined == true)
      lattice = sdi.get_cell();
    else
      lattice = testing::makeTestLattice();

    SpinDensityInput::DerivedParameters dev_par = sdi.calculateDerivedParameters(lattice);

    CHECK(dev_par.npoints == 1000);
    TinyVector<int, SpinDensityInput::DIM> grid(10, 10, 10);
    CHECK(dev_par.grid == grid);
    TinyVector<int, SpinDensityInput::DIM> gdims(100, 10, 1);
    CHECK(dev_par.gdims == gdims);
  }
}

TEST_CASE() [75/537]

qmcplusplus::TEST_CASE	(	"LRBreakupParameters"	,
		""	[lattice]
	)

Lattice is defined but Open BC is also used.

Definition at line 26 of file test_LRBreakupParameters.cpp.

References CHECK().

{
  LRBreakupParameters<double, 3> myLR;

  TinyVector<TinyVector<double, 3>, 3> R;

  R[0][0] = 1.0;
  R[1][1] = 1.0;
  R[2][2] = 1.0;

  myLR.SetLRCutoffs(R);

  CHECK(myLR.LR_kc == Approx(30.0));

  R[0][0] = 2.0;
  R[1][1] = 2.0;
  R[2][2] = 3.0;

  myLR.SetLRCutoffs(R);

  CHECK(myLR.LR_kc == Approx(15.0));
}

TEST_CASE() [76/537]

qmcplusplus::TEST_CASE	(	"FS parse Sk file"	,
		""	[tools]
	)

Definition at line 26 of file test_qmcfstool.cpp.

References CHECK().

{
  using RealType                         = QMCTraits::RealType;
  using PosType                          = QMCTraits::PosType;
  std::unique_ptr<SkParserBase> skparser = std::make_unique<SkParserASCII>();
  std::string filename                   = "simple_Sk.dat";
  skparser->parse(filename);
  std::vector<RealType> sk    = skparser->get_sk_raw();
  std::vector<RealType> skerr = skparser->get_skerr_raw();
  std::vector<PosType> grid   = skparser->get_grid_raw();

  CHECK(grid[0][0] == Approx(0.0));
  CHECK(grid[0][1] == Approx(0.0));
  CHECK(grid[0][2] == Approx(-6.283185307179586));
  CHECK(sk[0] == Approx(0.07225651367144714));
  CHECK(skerr[0] == Approx(0.01));

  int last = sk.size() - 1;
  CHECK(grid[last][0] == Approx(-18.84955592153876));
  CHECK(grid[last][1] == Approx(18.84955592153876));
  CHECK(grid[last][2] == Approx(75.39822368615503));
  CHECK(sk[last] == Approx(0.9999947116274186));
  CHECK(skerr[last] == Approx(0.01));
}

TEST_CASE() [77/537]

qmcplusplus::TEST_CASE	(	"SampleStack"	,
		""	[particle]
	)

Definition at line 26 of file test_sample_stack.cpp.

References SampleStack::appendSample(), CHECK(), SampleStack::clearEnsemble(), MCSample::convertToWalker(), SampleStack::getGlobalNumSamples(), SampleStack::getMaxSamples(), SampleStack::getNumSamples(), SampleStack::getSample(), REQUIRE(), SampleStack::resetSampleCount(), and SampleStack::setMaxSamples().

{
  SampleStack samples;

  const int total_num = 2; // number of particles

  // reserve storage
  int nranks = 2;
  samples.setMaxSamples(8, nranks);
  REQUIRE(samples.getMaxSamples() == 8);
  REQUIRE(samples.getNumSamples() == 0);
  REQUIRE(samples.getGlobalNumSamples() == 16);

  // increase storage
  samples.setMaxSamples(10);
  REQUIRE(samples.getMaxSamples() == 10);
  REQUIRE(samples.getNumSamples() == 0);

  using Walker_t     = ParticleSet::Walker_t;
  using WalkerList_t = std::vector<std::unique_ptr<Walker_t>>;

  WalkerList_t walker_list;

  // Add size one list
  walker_list.push_back(std::make_unique<Walker_t>(total_num));
  walker_list[0]->R[0][0] = 1.1;
  for (auto& wi : walker_list)
  {
    samples.appendSample(MCSample(*wi));
  }
  REQUIRE(samples.getNumSamples() == 1);

  Walker_t w1;
  samples.getSample(0).convertToWalker(w1);
  CHECK(w1.R[0][0] == Approx(1.1));

  // Should test that more members of the Walker are saved correctly

  samples.resetSampleCount();
  REQUIRE(samples.getNumSamples() == 0);

  // clear storage
  samples.clearEnsemble();
  REQUIRE(samples.getNumSamples() == 0);
}

TEST_CASE() [78/537]

qmcplusplus::TEST_CASE	(	"rocSolverInverter_bench"	,
		""	[wavefunction][benchmark]
	)

Definition at line 26 of file benchmark_rocSolverInverter.cpp.

References check_matrix_result, CHECKED_ELSE(), checkMatrix(), rocSolverInverter< T_FP >::invert_transpose(), DiracMatrix< T_FP >::invert_transpose(), qmcplusplus::Units::distance::m, qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::Units::force::N, and Matrix< T, Alloc >::resize().

{
#ifdef QMC_COMPLEX
  using FullPrecValue = std::complex<double>;
#else
  using FullPrecValue = double;
#endif

  rocSolverInverter<FullPrecValue> solver;

  const int N = 1024;

  Matrix<FullPrecValue> m(N, N);
  Matrix<FullPrecValue> m_invT(N, N);
  Matrix<FullPrecValue> m_invT_CPU(N, N);
  Matrix<FullPrecValue, CUDAAllocator<FullPrecValue>> m_invGPU;
  std::complex<double> log_value;
  m.resize(N, N);
  m_invT.resize(N, N);
  m_invT_CPU.resize(N, N);
  m_invGPU.resize(N, N);

  testing::MakeRngSpdMatrix<FullPrecValue> makeRngSpdMatrix{};
  makeRngSpdMatrix(m);

  BENCHMARK("rocSolverInverter") { solver.invert_transpose(m, m_invT, m_invGPU, log_value); };

  DiracMatrix<FullPrecValue> dmat;
  BENCHMARK("CPU") { dmat.invert_transpose(m, m_invT_CPU, log_value); };

  auto check_matrix_result = checkMatrix(m_invT, m_invT_CPU);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [79/537]

qmcplusplus::TEST_CASE	(	"Resource"	,
		""	[utilities]
	)

Definition at line 27 of file test_ResourceCollection.cpp.

References REQUIRE().

{
  auto mem_res = std::make_unique<MemoryResource>("test_res");
  mem_res->data.resize(5);

  auto res_copy      = mem_res->makeClone();
  auto& res_copy_ref = dynamic_cast<MemoryResource&>(*res_copy);
  REQUIRE(res_copy_ref.data.size() == 5);
}

TEST_CASE() [80/537]

qmcplusplus::TEST_CASE	(	"J1 spin evaluate derivatives Jastrow"	,
		""	[wavefunction]
	)

Definition at line 27 of file test_J1Spin.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSet::G, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, ParticleSet::L, log(), okay, Libxml2Document::parseFromString(), ParticleSet::R, VariableSet::removeInactive(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), VariableSet::size_of_active(), twf, and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1});
  ions_.R[0]                 = {0.0, 0.0, 0.0};
  SpeciesSet& ispecies       = ions_.getSpeciesSet();
  int HIdx                   = ispecies.addSpecies("H");
  int ichargeIdx             = ispecies.addAttribute("charge");
  ispecies(ichargeIdx, HIdx) = 1.0;

  elec_.setName("e");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1, 1});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {-0.5, -0.5, -0.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;
  tspecies(chargeIdx, upIdx) = -1.0;
  tspecies(massIdx, downIdx) = -1.0;
  // Necessary to set mass
  elec_.resetGroups();

  ions_.update();
  elec_.addTable(elec_);
  elec_.addTable(ions_);
  elec_.update();

  const char* jasxml = R"(<wavefunction name="psi0" target="e">
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0" spin="yes">
  <correlation speciesA="H" speciesB="u" cusp="0.0" size="2" rcut="5.0">
    <coefficients id="J1uH" type="Array"> 0.5 0.1 </coefficients>
  </correlation>
  <correlation speciesA="H" speciesB="d" cusp="0.0" size="2" rcut="5.0">
    <coefficients id="J1dH" type="Array"> 0.5 0.1 </coefficients>
  </correlation>
</jastrow>
</wavefunction>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(jasxml);
  REQUIRE(okay);
  xmlNodePtr jas1 = doc.getRoot();
  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(jas1, runtime_options);
  auto& twf(*twf_ptr);
  twf.setMassTerm(elec_);
  auto& twf_component_list = twf.getOrbitals();
  auto cloned_j1spin       = twf_component_list[0]->makeClone(elec_);

  opt_variables_type active;
  twf.checkInVariables(active);
  active.removeInactive();
  int nparam = active.size_of_active();
  REQUIRE(nparam == 4);

  // check logs
  //evaluateLog += into G + L so reset
  elec_.G      = 0.0;
  elec_.L      = 0.0;
  LogValue log = twf_component_list[0]->evaluateLog(elec_, elec_.G, elec_.L);
  LogValue expected_log{-0.568775, 0.0};
  CHECK(log == LogComplexApprox(expected_log));
  //evaluateLog += into G + L so reset
  elec_.G             = 0.0;
  elec_.L             = 0.0;
  LogValue cloned_log = cloned_j1spin->evaluateLog(elec_, elec_.G, elec_.L);
  CHECK(cloned_log == LogComplexApprox(expected_log));

  // check derivatives
  twf.evaluateLog(elec_);
  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  Vector<ValueType> cloned_dlogpsi(nparam);
  Vector<ValueType> cloned_dhpsioverpsi(nparam);

  twf_component_list[0]->evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);
  cloned_j1spin->evaluateDerivatives(elec_, active, cloned_dlogpsi, cloned_dhpsioverpsi);
  // Numbers not validated
  std::vector<ValueType> expected_dlogpsi      = {-0.46681472435, -0.5098025897, -0.46681472435, -0.5098025897};
  std::vector<ValueType> expected_dhpsioverpsi = {-0.5798216548, 0.37977462695, -0.5798216548, 0.37977462695};
  for (int i = 0; i < nparam; i++)
  {
    CHECK(dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(cloned_dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
    CHECK(cloned_dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
  }
}

TEST_CASE() [81/537]

qmcplusplus::TEST_CASE	(	"QMCTypes"	,
		""	[type_traits]
	)

Definition at line 27 of file test_qmctypes.cpp.

{
  TestQMCTypes<float> float_test;
  TestQMCTypes<double> double_test;

  // This should cause compiler error
  // Realtype and ValueType precision do not match
  //TestDeviceCUDA<float, double> pv_mismatch_test;
  //REQUIRE(floatTest);
}

TEST_CASE() [82/537]

qmcplusplus::TEST_CASE	(	"EngineHandle construction"	,
		""	[drivers]
	)

This provides a basic test of constructing an EngineHandle object and checking information in it.

Definition at line 27 of file test_EngineHandle.cpp.

References app_log(), OHMMS::Controller, doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), DescentEngine::processXML(), and REQUIRE().

{
  Communicate* c = OHMMS::Controller;


  const std::string engine_input("<tmp> </tmp>");

  Libxml2Document doc;
  bool okay = doc.parseFromString(engine_input);
  REQUIRE(okay);

  xmlNodePtr fakeXML = doc.getRoot();

  DescentEngine descentEngineObj = DescentEngine(c, fakeXML);

  descentEngineObj.processXML(fakeXML);

  app_log() << "Test of DescentEngineHandle construction" << std::endl;
  std::unique_ptr<DescentEngineHandle> handle = std::make_unique<DescentEngineHandle>(descentEngineObj);


  const int fake_num_params = 5;
  const int fake_sample_num = 100;
  handle->prepareSampling(fake_num_params, fake_sample_num);
  auto& test_der_rat_samp = handle->getVector();

  REQUIRE(test_der_rat_samp.size() == 6);
  REQUIRE(test_der_rat_samp[0] == 0.0);
}

TEST_CASE() [83/537]

qmcplusplus::TEST_CASE	(	"OneBodyDensityMatricesInput::from_xml"	,
		""	[estimators]
	)

Definition at line 27 of file test_OneBodyDensityMatricesInput.cpp.

References doc, Libxml2Document::getRoot(), node, obdmi, okay, Libxml2Document::parseFromString(), and REQUIRE().

{
  using POLT        = PtclOnLatticeTraits;
  using Lattice     = POLT::ParticleLayout;
  using valid_input = testing::ValidOneBodyDensityMatricesInput;
  for (auto input_xml : valid_input::xml)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    OneBodyDensityMatricesInput obdmi(node);
  }

  using invalid_input = testing::InvalidOneBodyDensityMatricesInput;
  for (auto input_xml : invalid_input::xml)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();

    CHECK_THROWS_AS(OneBodyDensityMatricesInput(node), UniformCommunicateError);
  }
}

TEST_CASE() [84/537]

qmcplusplus::TEST_CASE	(	"checkMatrix_OhmmsMatrix_real"	,
		""	[utilities][for_testing]
	)

Definition at line 27 of file test_checkMatrix.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), qmcplusplus::Units::charge::e, REQUIRE(), and Matrix< T, Alloc >::resize().

{
  Matrix<double> a_mat;
  a_mat.resize(3, 3);
  a_mat(0, 0) = 2.3;
  a_mat(0, 1) = 4.5;
  a_mat(0, 2) = 2.6;
  a_mat(1, 0) = 0.5;
  a_mat(1, 1) = 8.5;
  a_mat(1, 2) = 3.3;
  a_mat(2, 0) = 1.8;
  a_mat(2, 1) = 4.4;
  a_mat(2, 2) = 4.9;

  Matrix<double> b_mat;
  b_mat.resize(3, 3);
  b_mat(0, 0) = 2.3;
  b_mat(0, 1) = 4.5;
  b_mat(0, 2) = 2.6;
  b_mat(1, 0) = 0.5;
  b_mat(1, 1) = 8.5;
  b_mat(1, 2) = 3.3;
  b_mat(2, 0) = 1.8;
  b_mat(2, 1) = 4.4;
  b_mat(2, 2) = 4.9;

  auto check_matrix_result = checkMatrix(a_mat, b_mat);
  // This would be how you would fail and print the information about what element failed.
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  //check with epsilon
  b_mat(0,2) = 2.6005;
  check_matrix_result = checkMatrix(a_mat, b_mat, false, 1e-4);
  REQUIRE(check_matrix_result.result == false);
  check_matrix_result = checkMatrix(a_mat, b_mat, false, 1e-3);
  REQUIRE(check_matrix_result.result == true);

  b_mat.resize(4, 4);
  b_mat(0, 0) = 2.3;
  b_mat(0, 1) = 4.5;
  b_mat(0, 2) = 2.6;
  b_mat(1, 0) = 0.5;
  b_mat(1, 1) = 8.5;
  b_mat(1, 2) = 3.3;
  b_mat(2, 0) = 1.8;
  b_mat(2, 1) = 4.4;
  b_mat(2, 2) = 4.9;

  check_matrix_result = checkMatrix(a_mat, b_mat);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  b_mat(0, 0) = 1.0;
  b_mat(1,1) = 3.6;
  check_matrix_result = checkMatrix(a_mat, b_mat, true);
  std::string::size_type pos = 0;
  int lines                  = 0;
  while (true)
  {
    pos = check_matrix_result.result_message.find("\n", pos);
    if (pos == std::string::npos)
      break;
    ++pos;
    ++lines;
  }
  CHECK(lines == 2);
  REQUIRE(check_matrix_result.result == false);
}

TEST_CASE() [85/537]

qmcplusplus::TEST_CASE	(	"FakeRandom set_value"	,
		""	[utilities]
	)

Definition at line 27 of file test_FakeRandom.cpp.

References CHECK(), and FakeRandom< T >::set_value().

{
  FakeRandom<double> our_rng;
  double expected = 0.25;
  our_rng.set_value(expected);
  for (auto i = 0; i < 3; ++i)
    CHECK(our_rng() == Approx(expected));
}

TEST_CASE() [86/537]

qmcplusplus::TEST_CASE	(	"RandomNumberControl make_seeds"	,
		""	[ohmmsapp]
	)

Definition at line 28 of file test_rng_control.cpp.

References RandomNumberControl::Children, RandomNumberControl::make_seeds(), and REQUIRE().

{
  RandomNumberControl::make_seeds();

  REQUIRE(RandomNumberControl::Children.size() > 0);
}

TEST_CASE() [87/537]

qmcplusplus::TEST_CASE	(	"Crystal_lattice_periodic_bulk"	,
		""	[lattice]
	)

Lattice is defined but Open BC is also used.

Definition at line 28 of file test_CrystalLattice.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), Tensor< T, D >::diagonal(), CrystalLattice< T, D >::isValid(), CrystalLattice< T, D >::outOfBound(), CrystalLattice< T, D >::R, REQUIRE(), CrystalLattice< T, D >::reset(), and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds = false; // Open BC
  Lattice.R.diagonal(0.4);
  Lattice.reset();

  CHECK(Lattice.Volume == Approx(0.4 * 0.4 * 0.4));

  vec_t v3(0.6, 1.2, -1.7);
  REQUIRE(Lattice.isValid(v3) == false);
  REQUIRE(Lattice.outOfBound(v3) == true);

  vec_t v4(0.45, 0.2, 0.1);
  REQUIRE(Lattice.isValid(v4) == true);
  REQUIRE(Lattice.outOfBound(v4) == false);
}

TEST_CASE() [88/537]

qmcplusplus::TEST_CASE	(	"Cartesian Tensor"	,
		""	[numerics]
	)

Definition at line 28 of file test_cartesian_tensor.cpp.

References CHECK(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::evaluate(), and CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getYlm().

{
  CartesianTensor<double, TinyVector<double, 3>> ct(6);

  TinyVector<double, 3> pt(1.3, 1.2, -0.5);
  //TinyVector<double, 3> pt(1.3, 0.0, 0.0);

  ct.evaluate(pt);

  //for (int i = 0; i < 35; i++) {
  //std::cout << "XYZ = " << i << " " << ct.getYlm(i) << std::endl;
  //}
  CHECK(ct.getYlm(0) == Approx(0.282094791774));
  CHECK(ct.getYlm(1) == Approx(0.635183265474));
  CHECK(ct.getYlm(2) == Approx(0.586323014284));
  CHECK(ct.getYlm(3) == Approx(-0.244301255951));
  CHECK(ct.getYlm(4) == Approx(1.06602349055));
  CHECK(ct.getYlm(5) == Approx(0.908327707927));
  CHECK(ct.getYlm(6) == Approx(0.157695782626));
  CHECK(ct.getYlm(7) == Approx(1.70437555172));
  CHECK(ct.getYlm(8) == Approx(-0.710156479885));
  CHECK(ct.getYlm(9) == Approx(-0.655529058355));
  CHECK(ct.getYlm(10) == Approx(1.6397368054));
  CHECK(ct.getYlm(11) == Approx(1.28969740543));
  CHECK(ct.getYlm(12) == Approx(-0.0932940831475));
  CHECK(ct.getYlm(13) == Approx(3.38451965731));
  CHECK(ct.getYlm(14) == Approx(-1.41021652388));
  CHECK(ct.getYlm(15) == Approx(3.12417199136));
  CHECK(ct.getYlm(16) == Approx(-1.20160461206));
  CHECK(ct.getYlm(17) == Approx(0.542390970723));
  CHECK(ct.getYlm(18) == Approx(0.500668588359));
  CHECK(ct.getYlm(19) == Approx(-2.25467692526));
  CHECK(ct.getYlm(20) == Approx(2.41707280436));
  CHECK(ct.getYlm(21) == Approx(1.75485528067));
  CHECK(ct.getYlm(22) == Approx(0.0528927734576));
  CHECK(ct.getYlm(23) == Approx(5.90305249944));
  CHECK(ct.getYlm(24) == Approx(-2.4596052081));
  CHECK(ct.getYlm(25) == Approx(5.02981988118));
  CHECK(ct.getYlm(26) == Approx(-1.93454610815));
  CHECK(ct.getYlm(27) == Approx(-0.363846924275));
  CHECK(ct.getYlm(28) == Approx(-0.335858699331));
  CHECK(ct.getYlm(29) == Approx(7.03459200681));
  CHECK(ct.getYlm(30) == Approx(1.22128333452));
  CHECK(ct.getYlm(31) == Approx(1.04062011935));
  CHECK(ct.getYlm(32) == Approx(-5.07677948596));
  CHECK(ct.getYlm(33) == Approx(-4.68625798704));
  CHECK(ct.getYlm(34) == Approx(1.9526074946));
  CHECK(ct.getYlm(35) == Approx(3.47382688598));
  CHECK(ct.getYlm(36) == Approx(2.32807861094));
  CHECK(ct.getYlm(37) == Approx(-0.0292375806134));
  CHECK(ct.getYlm(38) == Approx(9.61982829963));
  CHECK(ct.getYlm(39) == Approx(-4.00826179151));
  CHECK(ct.getYlm(40) == Approx(7.56625548555));
  CHECK(ct.getYlm(41) == Approx(-2.91009826367));
  CHECK(ct.getYlm(42) == Approx(0.228053128784));
  CHECK(ct.getYlm(43) == Approx(0.210510580416));
  CHECK(ct.getYlm(44) == Approx(13.5641819555));
  CHECK(ct.getYlm(45) == Approx(2.35489270061));
  CHECK(ct.getYlm(46) == Approx(12.5207833436));
  CHECK(ct.getYlm(47) == Approx(1.85218688514));
  CHECK(ct.getYlm(48) == Approx(-0.905727961775));
  CHECK(ct.getYlm(49) == Approx(-0.771744535477));
  CHECK(ct.getYlm(50) == Approx(-9.78910512921));
  CHECK(ct.getYlm(51) == Approx(-8.34101265448));
  CHECK(ct.getYlm(52) == Approx(-1.44809247474));
  CHECK(ct.getYlm(53) == Approx(-11.6655511199));
  CHECK(ct.getYlm(54) == Approx(4.86064629996));
  CHECK(ct.getYlm(55) == Approx(4.48675043074));
  CHECK(ct.getYlm(56) == Approx(4.90938236205));
  CHECK(ct.getYlm(57) == Approx(3.03706593382));
  CHECK(ct.getYlm(58) == Approx(0.0158923005669));
  CHECK(ct.getYlm(59) == Approx(15.0300731514));
  CHECK(ct.getYlm(60) == Approx(-6.26253047974));
  CHECK(ct.getYlm(61) == Approx(10.9122088466));
  CHECK(ct.getYlm(62) == Approx(-4.19700340252));
  CHECK(ct.getYlm(63) == Approx(-0.137042874894));
  CHECK(ct.getYlm(64) == Approx(-0.126501115286));
  CHECK(ct.getYlm(65) == Approx(24.0303233904));
  CHECK(ct.getYlm(66) == Approx(4.17193114417));
  CHECK(ct.getYlm(67) == Approx(20.4755418238));
  CHECK(ct.getYlm(68) == Approx(3.0289263053));
  CHECK(ct.getYlm(69) == Approx(0.61714957754));
  CHECK(ct.getYlm(70) == Approx(0.525855261336));
  CHECK(ct.getYlm(71) == Approx(-17.3423920977));
  CHECK(ct.getYlm(72) == Approx(-13.6402610582));
  CHECK(ct.getYlm(73) == Approx(0.986708699234));
  CHECK(ct.getYlm(74) == Approx(26.2459034569));
  CHECK(ct.getYlm(75) == Approx(-1.89857519219));
  CHECK(ct.getYlm(76) == Approx(-1.49328080661));
  CHECK(ct.getYlm(77) == Approx(-24.4531767752));
  CHECK(ct.getYlm(78) == Approx(10.1888236563));
  CHECK(ct.getYlm(79) == Approx(-22.5721631771));
  CHECK(ct.getYlm(80) == Approx(8.68160122197));
  CHECK(ct.getYlm(81) == Approx(-3.91877832936));
  CHECK(ct.getYlm(82) == Approx(-3.61733384249));
  CHECK(ct.getYlm(83) == Approx(12.1418905657));
}

TEST_CASE() [89/537]

qmcplusplus::TEST_CASE	(	"double_1d_grid_functor"	,
		""	[numerics]
	)

Definition at line 28 of file test_grid_functor.cpp.

References CHECK(), OneDimGridBase< T, CT >::dh(), OneDimGridBase< T, CT >::dr(), LinearGrid< T, CT >::makeClone(), REQUIRE(), OneDimGridBase< T, CT >::rmax(), OneDimGridBase< T, CT >::rmin(), LinearGrid< T, CT >::set(), and OneDimGridBase< T, CT >::size().

{
  LinearGrid<double> grid;
  OneDimGridFunctor<double> f(grid.makeClone());

  grid.set(0.0, 1.0, 3);

  REQUIRE(grid.size() == 3);
  REQUIRE(grid.rmin() == 0.0);
  REQUIRE(grid.rmax() == 1.0);
  CHECK(grid.dh() == Approx(0.5));
  CHECK(grid.dr(1) == Approx(0.5));
}

TEST_CASE() [90/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald3D"	,
		""	[hamiltonian]
	)

Definition at line 28 of file test_coulomb_pbcAA_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evalConsts(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, and ParticleSet::setName().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(1.0);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();

  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);


  CoulombPBCAA caa(ions, false, false, false);
  // Background charge term
  double consts = caa.evalConsts();
  CHECK(consts == Approx(-3.142553)); // not validated

  double val = caa.evaluate(ions);
  CHECK(val == Approx(-1.418927)); // not validated

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
}

TEST_CASE() [91/537]

qmcplusplus::TEST_CASE	(	"MCPopulation::createWalkers"	,
		""	[particle][population]
	)

Definition at line 28 of file test_MCPopulation.cpp.

References CHECK(), comm, OHMMS::Controller, WalkerConfigurations::createWalkers(), MCPopulation::createWalkers(), WalkerConfigurations::getActiveWalkers(), hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), particle_pool, Communicate::rank(), WalkerConfigurations::resize(), twf, and wavefunction_pool.

{
  using namespace testing;

  RuntimeOptions runtime_options;
  Communicate* comm = OHMMS::Controller;

  auto particle_pool     = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool = MinimalWaveFunctionPool::make_diamondC_1x1x1(runtime_options, comm, particle_pool);
  auto hamiltonian_pool  = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);
  TrialWaveFunction twf(runtime_options);
  WalkerConfigurations walker_confs;

  // Test is intended to be run on one rank
  MCPopulation population(1, comm->rank(), particle_pool.getParticleSet("e"), &twf, hamiltonian_pool.getPrimary());

  population.createWalkers(8, walker_confs, 2.0);
  CHECK(population.get_walkers().size() == 8);
  CHECK(population.get_dead_walkers().size() == 8);
  CHECK(population.get_num_local_walkers() == 8);
  population.saveWalkerConfigurations(walker_confs);
  CHECK(walker_confs.getActiveWalkers() == 8);

  MCPopulation population2(1, comm->rank(), particle_pool.getParticleSet("e"), &twf, hamiltonian_pool.getPrimary());
  // keep 3 only configurations.
  walker_confs.resize(3, 0);
  CHECK(walker_confs.getActiveWalkers() == 3);
  auto old_R00 = walker_confs[0]->R[0][0];
  // first and second configurations are both copied from the gold particle set.
  // must be identical.
  CHECK(walker_confs[1]->R[0][0] == old_R00);
  // modify the first configuration
  auto new_R00 = walker_confs[1]->R[0][0] = 0.3;
  population2.createWalkers(8, walker_confs, 1.0);
  CHECK(population2.get_walkers()[0]->R[0][0] == old_R00);
  CHECK(population2.get_walkers()[1]->R[0][0] == new_R00);
  CHECK(population2.get_walkers()[2]->R[0][0] == old_R00);
  CHECK(population2.get_walkers()[3]->R[0][0] == old_R00);
  CHECK(population2.get_walkers()[4]->R[0][0] == new_R00);
  CHECK(population2.get_walkers()[5]->R[0][0] == old_R00);
  CHECK(population2.get_walkers()[6]->R[0][0] == old_R00);
  CHECK(population2.get_walkers()[7]->R[0][0] == new_R00);
}

TEST_CASE() [92/537]

qmcplusplus::TEST_CASE	(	"particle_attrib_scalar"	,
		""	[particle_base]
	)

Definition at line 28 of file test_particle_attrib.cpp.

References REQUIRE(), Vector< T, Alloc >::resize(), and Vector< T, Alloc >::size().

{
  ParticleAttrib<double> PA1;
  REQUIRE(PA1.size() == 0);

  PA1.resize(4);
  REQUIRE(PA1.size() == 4);

  ParticleAttrib<double> PA3(3);
  REQUIRE(PA3.size() == 3);

  REQUIRE(PA3[0] == 0.0);
  // Whole array operation
  PA3 = 1.0;
  REQUIRE(PA3[0] == 1.0);
  REQUIRE(PA3[1] == 1.0);
  REQUIRE(PA3[2] == 1.0);

  // Single element
  PA3[0] = 2.0;
  REQUIRE(PA3[0] == 2.0);
  REQUIRE(PA3[1] == 1.0);
}

TEST_CASE() [93/537]

qmcplusplus::TEST_CASE	(	"read_lattice_xml"	,
		""	[particle_io][xml]
	)

Definition at line 28 of file test_lattice_parser.cpp.

References CHECK(), doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), LatticeParser::put(), CrystalLattice< T, D >::R, REQUIRE(), and CrystalLattice< T, D >::Volume.

{
  SECTION("valid p p p input")
  {
    const char* const particles = R"(
      <tmp>
        <parameter name="lattice" units="bohr">
          3.80000000       0.00000000       0.00000000
          0.00000000       3.80000000       0.00000000
          0.00000000       0.00000000       3.80000000
        </parameter>
        <parameter name="bconds">
          p p p
        </parameter>
        <parameter name="LR_dim_cutoff">20</parameter>
      </tmp>
    )";

    Libxml2Document doc;
    bool okay = doc.parseFromString(particles);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> uLattice;
    LatticeParser lp(uLattice);
    REQUIRE_NOTHROW(lp.put(root));

    CHECK(uLattice.R[0] == Approx(3.8));
    CHECK(uLattice.Volume == Approx(3.8 * 3.8 * 3.8));

    CHECK(uLattice.LR_dim_cutoff == Approx(20));
  }

  SECTION("invalid n p p input")
  {
    const char* const particles = R"(
      <tmp>
        <parameter name="lattice" units="bohr">
          3.80000000       0.00000000       0.00000000
          0.00000000       3.80000000       0.00000000
          0.00000000       0.00000000       3.80000000
        </parameter>
        <parameter name="bconds">
          n p p
        </parameter>
        <parameter name="LR_dim_cutoff">20</parameter>
      </tmp>
    )";

    Libxml2Document doc;
    bool okay = doc.parseFromString(particles);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> uLattice;
    LatticeParser lp(uLattice);
    REQUIRE_THROWS_WITH(lp.put(root),
                        "LatticeParser::put. In \"bconds\", non periodic directions must be placed after the periodic "
                        "ones.");
  }

  SECTION("invalid p n p input")
  {
    const char* const particles = R"(
      <tmp>
        <parameter name="lattice" units="bohr">
          3.80000000       0.00000000       0.00000000
          0.00000000       3.80000000       0.00000000
          0.00000000       0.00000000       3.80000000
        </parameter>
        <parameter name="bconds">
          p n p
        </parameter>
        <parameter name="LR_dim_cutoff">20</parameter>
      </tmp>
    )";

    Libxml2Document doc;
    bool okay = doc.parseFromString(particles);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> uLattice;
    LatticeParser lp(uLattice);
    REQUIRE_THROWS_WITH(lp.put(root),
                        "LatticeParser::put. In \"bconds\", non periodic directions must be placed after the periodic "
                        "ones.");
  }
}

TEST_CASE() [94/537]

qmcplusplus::TEST_CASE	(	"read_particleset_xml"	,
		""	[particle_io][xml]
	)

Definition at line 28 of file test_xml_io.cpp.

References CHECK(), doc, OhmmsElementBase::getName(), Libxml2Document::getRoot(), ParticleSet::groups(), okay, Libxml2Document::parseFromString(), ParticleSet::R, XMLParticleParser::readXML(), REQUIRE(), and Vector< T, Alloc >::size().

{
  const char* particles = R"(<tmp>
<particleset name="ion0" size="1">
  <group name="He">
    <parameter name="charge">2</parameter>
  </group>
  <attrib name="position" datatype="posArray">
    0.1 0.2 0.3
  </attrib>
</particleset>
<particleset name="e">
  <group name="u" size="1">
    <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
      -0.28   0.0225     -2.709
    </attrib>
  </group>
  <group name="d" size="1">
    <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
      -1.08389   1.9679     -0.0128914
    </attrib>
  </group>
</particleset>
</tmp>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell), electrons(simulation_cell);

  XMLParticleParser parse_ions(ions);
  xmlNodePtr part1 = xmlFirstElementChild(root);
  parse_ions.readXML(part1);

  REQUIRE(ions.groups() == 1);
  REQUIRE(ions.R.size() == 1);
  CHECK(ions.R[0][0] == Approx(0.1));
  CHECK(ions.R[0][1] == Approx(0.2));
  CHECK(ions.R[0][2] == Approx(0.3));
  REQUIRE(ions.getName() == "ion0");

  XMLParticleParser parse_electrons(electrons);
  xmlNodePtr part2 = xmlNextElementSibling(part1);
  parse_electrons.readXML(part2);

  REQUIRE(electrons.groups() == 2);
  REQUIRE(electrons.R.size() == 2);
  CHECK(electrons.R[0][0] == Approx(-0.28));
  CHECK(electrons.R[0][1] == Approx(0.0225));
  CHECK(electrons.R[0][2] == Approx(-2.709));

  CHECK(electrons.R[1][0] == Approx(-1.08389));
  CHECK(electrons.R[1][1] == Approx(1.9679));
  CHECK(electrons.R[1][2] == Approx(-0.0128914));
  REQUIRE(electrons.getName() == "e");
}

TEST_CASE() [95/537]

qmcplusplus::TEST_CASE	(	"read_particle_mass_same_xml"	,
		""	[particle_io][xml]
	)

Definition at line 28 of file test_xml_mass.cpp.

References SpeciesSet::addAttribute(), CHECK(), doc, OhmmsElementBase::getName(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::GroupID, ParticleSet::isSameMass(), okay, Libxml2Document::parseFromString(), XMLParticleParser::readXML(), and REQUIRE().

{
  // test that particle masses are properly read in


  const char* particles = R"(<tmp> 
<particleset name="e" random="yes"> 
   <group name="u" size="4" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
   </group>
   <group name="d" size="4" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
   </group>
</particleset>
<particleset name="ion0">
   <group name="H" size="8" mass="1836.15">
      <parameter name="charge"              >    1                     </parameter>
      <parameter name="valence"             >    1                     </parameter>
      <parameter name="atomicnumber"        >    1                     </parameter>
      <parameter name="mass"                >    1836.15               </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.00000000        0.00000000        0.00000000
               2.11170946        0.00000000        0.00000000
               0.00000000        2.11170946        0.00000000
               2.11170946        2.11170946        0.00000000
               0.00000000        0.00000000        2.11170946
               2.11170946        0.00000000        2.11170946
               0.00000000        2.11170946        2.11170946
               2.11170946        2.11170946        2.11170946
      </attrib>
   </group>
</particleset>
</tmp>
)"; // simple cubic lattice at rs=1.31

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);
  xmlNodePtr part2 = xmlNextElementSibling(part1);

  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell), electrons(simulation_cell);

  XMLParticleParser parse_electrons(electrons);
  parse_electrons.readXML(part1);
  REQUIRE(electrons.getName() == "e");

  XMLParticleParser parse_ions(ions);
  parse_ions.readXML(part2);
  REQUIRE(ions.getName() == "ion0");

  REQUIRE(ions.isSameMass());
  REQUIRE(electrons.isSameMass());

  // test electrons
  SpeciesSet& tspecies(electrons.getSpeciesSet());
  int massind  = tspecies.addAttribute("mass");
  char order[] = "uuuudddd";
  for (int iat = 0; iat < electrons.getTotalNum(); iat++)
  {
    int species_id           = electrons.GroupID[iat];
    std::string species_name = tspecies.speciesName[species_id];
    REQUIRE(*species_name.c_str() == order[iat]);
    CHECK(tspecies(massind, species_id) == Approx(1.0));
  }

  // test ions
  SpeciesSet& pspecies(ions.getSpeciesSet());
  int pmassind  = pspecies.addAttribute("mass");
  char porder[] = "HHHHHHHH";
  for (int iat = 0; iat < ions.getTotalNum(); iat++)
  {
    int species_id           = ions.GroupID[iat];
    std::string species_name = pspecies.speciesName[species_id];
    REQUIRE(*species_name.c_str() == porder[iat]);
    CHECK(pspecies(pmassind, species_id) == Approx(1836.15));
  }
} // TEST_CASE read_particle_mass_same_xml

TEST_CASE() [96/537]

qmcplusplus::TEST_CASE	(	"MagnetizationDensityInput::from_xml"	,
		""	[estimators]
	)

Definition at line 28 of file test_MagnetizationDensityInput.cpp.

References app_log(), MagnetizationDensityInput::calculateDerivedParameters(), CHECK(), doc, MagnetizationDensityInput::get_corner(), MagnetizationDensityInput::get_dr(), MagnetizationDensityInput::get_grid(), MagnetizationDensityInput::get_integrator(), MagnetizationDensityInput::get_nsamples(), Libxml2Document::getRoot(), qmcplusplus::testing::invalid_mag_density_input_sections, lattice, qmcplusplus::testing::makeTestLattice(), node, okay, Libxml2Document::parseFromString(), REQUIRE(), qmcplusplus::testing::magdensity::valid_mag_density_input_sections, and qmcplusplus::testing::magdensity::valid_magdensity_input.

{
  using POLT    = PtclOnLatticeTraits;
  using Lattice = POLT::ParticleLayout;
  using PosType = QMCTraits::PosType;
  using namespace testing::magdensity;

  Lattice lattice = testing::makeTestLattice();

  for (auto input_xml : valid_mag_density_input_sections)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    MagnetizationDensityInput magdens(node);
    MagnetizationDensityInput::DerivedParameters dev_par = magdens.calculateDerivedParameters(lattice);
  }

  for (auto input_xml : testing::invalid_mag_density_input_sections)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();

    CHECK_THROWS(MagnetizationDensityInput(node));
  }

  //Lastly, going to check the state variables are consistent with the input.
  //We'll take the magdensity::Inputs::valid_magdensity_input test case for
  //thorough checking.
  {
    Libxml2Document doc;
    auto input_xml = valid_mag_density_input_sections[Inputs::valid_magdensity_input];
    bool okay      = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    MagnetizationDensityInput magdens(node);
    int nsamples   = magdens.get_nsamples();
    int integrator = int(magdens.get_integrator());
    PosType grid   = magdens.get_grid();
    PosType dr     = magdens.get_dr();
    PosType corner = magdens.get_corner();


    app_log() << "NSAMPLES = " << nsamples << std::endl;
    app_log() << "INTEGRATOR = " << integrator << std::endl;
    app_log() << "CORNER = " << corner << std::endl;
    app_log() << "GRID = " << grid << std::endl;
    app_log() << "DR   = " << dr << std::endl;

    CHECK(nsamples == 64);
    CHECK(integrator == 0);
    CHECK(grid[0] == Approx(4));
    CHECK(grid[1] == Approx(3));
    CHECK(grid[2] == Approx(2));
    CHECK(corner[0] == Approx(0.0));
    CHECK(corner[1] == Approx(0.0));
    CHECK(corner[2] == Approx(0.0));
    CHECK(dr[0] == Approx(0.1));
    CHECK(dr[1] == Approx(0.1));
    CHECK(dr[2] == Approx(0.1));
  }
}

TEST_CASE() [97/537]

qmcplusplus::TEST_CASE	(	"ParticleSetPool"	,
		""	[qmcapp]
	)

Definition at line 29 of file test_particle_pool.cpp.

References ParticleSetPool::addParticleSet(), OHMMS::Controller, doc, ParticleSetPool::get(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSetPool::getWalkerSet(), okay, Libxml2Document::parseFromString(), ParticleSetPool::put(), ParticleSetPool::randomize(), and REQUIRE().

{
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);

  // See ParticleIO/tests/test_xml_io.cpp for particle parsing
  const char* particles = R"(
<particleset name="ion0" size="1">
  <group name="He">
    <parameter name="charge">2</parameter>
  </group>
  <attrib name="position" datatype="posArray">
    0.1 0.2 0.3
  </attrib>
</particleset>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  pp.put(root);

  ParticleSet* ions = pp.getParticleSet("ion0");
  REQUIRE(ions != NULL);

  ParticleSet* not_here = pp.getParticleSet("does_not_exist");
  REQUIRE(not_here == NULL);

  MCWalkerConfiguration* ws = pp.getWalkerSet("ion0");
  REQUIRE(ws != NULL);

  REQUIRE_THROWS_AS(pp.getWalkerSet("does_not_exist"), std::runtime_error);

  auto ps2 = std::make_unique<ParticleSet>(pp.getSimulationCell());
  ps2->setName("particle_set_2");
  pp.addParticleSet(std::move(ps2));

  // should do nothing, since no random particlesets were specified
  pp.randomize();

  std::stringstream out;
  pp.get(out);
  //std::cout << "ParticleSetPool::get returns  " << std::endl;
  //std::cout << out.str() << std::endl;
}

TEST_CASE() [98/537]

qmcplusplus::TEST_CASE	(	"PlaneWave SPO from HDF for BCC H"	,
		""	[wavefunction]
	)

Definition at line 29 of file test_pw.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), OHMMS::Controller, ParticleSet::create(), SPOSetBuilder::createSPOSet(), doc, Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), imag(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, real(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  // BCC H
  PtclOnLatticeTraits::ParticleLayout lattice;
  lattice.R = {3.77945227, 0.0, 0.0, 0.0, 3.77945227, 0.0, 0.0, 0.0, 3.77945227};
  lattice.reset();

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions(*ions_uptr);
  ParticleSet& elec(*elec_uptr);

  ions.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions.create({2});
  ions.R[0] = {0.0, 0.0, 0.0};
  ions.R[1] = {1.88972614, 1.88972614, 1.88972614};
  std::vector<int> agroup(2);
  agroup[0] = 1;
  agroup[1] = 1;
  elec.create(agroup);

  elec.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec.R[0]                    = {0.0, 0.0, 0.0};
  elec.R[1]                    = {0.0, 1.0, 0.0};
  SpeciesSet& tspecies         = elec.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;

  elec.addTable(ions);
  elec.resetGroups();
  elec.update();

  //BCC H
  const char* particles = R"(
<sposet_collection type="PW" href="bccH.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion">
  <sposet name="updet" size="1" spindataset="0">
    <occupation mode="ground"/>
  </sposet>
</sposet_collection>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  xmlNodePtr pw1  = xmlFirstElementChild(root);


  PWOrbitalSetBuilder pw_builder(elec, c, root);
  auto spo = pw_builder.createSPOSet(pw1);
  REQUIRE(spo);

  const int orbSize = spo->getOrbitalSetSize();
  elec.update();
  SPOSet::ValueVector orbs(orbSize);
  spo->evaluateValue(elec, 0, orbs);

  CHECK(std::real(orbs[0]) == Approx(-1.2473558998));

#if 0
  // Dump values of the orbitals
  int basisSize= spo->getBasisSetSize();
  printf("orb size = %d basis set size = %d\n",orbSize, basisSize);

  elec.R[1][1] = 0.0;
  double step = 3.78/10;
  FILE *fspo = fopen("spo.dat", "w");
  for (int ix = 0; ix < 10; ix++) {
    for (int iy = 0; iy < 10; iy++) {
      for (int iz = 0; iz < 10; iz++) {
        double x = step*ix;
        double y = step*iy;
        double z = step*iz;
        elec.R[0] = {x, y, z};
        elec.update();
        SPOSet::ValueVector orbs(orbSize);
        spo->evaluateValue(elec, 0, orbs);
        fprintf(fspo, "%g %g %g",x,y,z);
        for (int j = 0; j < orbSize; j++) {
#ifdef QMC_COMPLEX
          fprintf(fspo, " %g,%g ",orbs[j].real(),orbs[j].imag());
#else
          fprintf(fspo, " %g ",orbs[j]);
#endif
        }
        fprintf(fspo, "\n");
      }
    }
  }
  fclose(fspo);
#endif
}

TEST_CASE() [99/537]

qmcplusplus::TEST_CASE	(	"ProjectData"	,
		""	[ohmmsapp]
	)

Definition at line 29 of file test_project_data.cpp.

References OHMMS::Controller, ProjectData::getTitle(), and REQUIRE().

{
  Communicate* c;
  c = OHMMS::Controller;


  ProjectData proj1;
  // If no name given, it gets set to time and date
  //   and the title is set equal to the name
  REQUIRE(proj1.getTitle().size() > 0);

  ProjectData proj2("asample");
  REQUIRE(proj2.getSeriesIndex() == 0);
  proj2.advance();
  REQUIRE(proj2.getSeriesIndex() == 1);
  REQUIRE(proj2.getTitle() == std::string("asample"));

  proj2.setCommunicator(c);
  std::stringstream o2;
  proj2.get(o2);
}

TEST_CASE() [100/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-B Ewald3D"	,
		""	[hamiltonian]
	)

Definition at line 29 of file test_coulomb_pbcAB_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAB::evalConsts(), CoulombPBCAA::evaluate(), CoulombPBCAB::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(1.0);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();
  ions.update();


  elec.setName("elec");
  elec.create({1});
  elec.R[0]                  = {0.5, 0.0, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.resetGroups();
  elec.createSK();
  elec.addTable(ions);
  elec.update();


  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);


  CoulombPBCAB cab(ions, elec);

  // Self energy plus Background charge term
  double consts = cab.evalConsts(elec);
  CHECK(consts == Approx(0.0523598776 * 2)); //not validated

  double val_ei = cab.evaluate(elec);
  CHECK(val_ei == Approx(-0.008302 + 0.0523598776 * 2)); //Not validated

  CoulombPBCAA caa_elec(elec, true, false, false);
  CoulombPBCAA caa_ion(ions, false, false, false);
  double val_ee = caa_elec.evaluate(elec);
  double val_ii = caa_ion.evaluate(ions);
  double sum    = val_ee + val_ii + val_ei;

  CHECK(val_ee == Approx(-1.418927));
  CHECK(val_ii == Approx(-1.418927));
  CHECK(sum == Approx(-2.741436)); // Can be validated via Ewald summation elsewhere
                                   // -2.74136517454081

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
}

TEST_CASE() [101/537]

qmcplusplus::TEST_CASE	(	"WalkerLogCollector::collect"	,
		""	[estimators]
	)

Definition at line 29 of file test_WalkerLogCollector.cpp.

References app_log(), ProjectData::BATCH, CHECK(), WalkerLogCollector::collect(), comm, OHMMS::Controller, ProjectData::getRuntimeOptions(), ham, hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), qmcplusplus::hdf::num_walkers, particle_pool, pset, test_project, twf, walker, WalkerLogCollector::walker_particle_real_buffer, WalkerLogCollector::walker_property_int_buffer, WalkerLogCollector::walker_property_real_buffer, qmcplusplus::hdf::walkers, and wavefunction_pool.

{
  app_log() << "\n\n=======================================================\n";
  app_log() << "test WalkerLogCollector::collect\n";

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;


  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset = *(particle_pool.getParticleSet("e"));
  // This is where the pset properties "properies" gain the different hamiltonian operator values.
  auto hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);

  auto& twf = *(wavefunction_pool.getWaveFunction("wavefunction"));
  auto& ham = *(hamiltonian_pool.getPrimary());

  // setup data structures for multiple walkers

  UPtrVector<QMCHamiltonian> hams;
  UPtrVector<TrialWaveFunction> twfs;
  std::vector<ParticleSet> psets;

  int num_walkers   = 4;
  int num_electrons = particle_pool.getParticleSet("e")->getTotalNum();
  int num_ions      = particle_pool.getParticleSet("ion")->getTotalNum();

  for (int iw = 0; iw < num_walkers; ++iw)
  {
    psets.emplace_back(pset);
    psets.back().randomizeFromSource(*particle_pool.getParticleSet("ion"));
    twfs.emplace_back(twf.makeClone(psets.back()));
    hams.emplace_back(hamiltonian_pool.getPrimary()->makeClone(psets.back(), *twfs.back()));
  }

  using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>;

  std::vector<MCPWalker> walkers(num_walkers, MCPWalker(pset.getTotalNum()));

  for (auto& walker : walkers)
  {
    walker.R          = pset.R;
    walker.spins      = pset.spins;
    walker.Properties = pset.Properties;
    walker.registerData();
    walker.DataSet.allocate();
  }

  WalkerLogState state{true, 1, false};
  WalkerLogCollector wlc(state);

  auto& bsi = wlc.walker_property_int_buffer;
  auto& bsr = wlc.walker_property_real_buffer;
  auto& bpr = wlc.walker_particle_real_buffer;

  CHECK(bsi.nrows() == 0);
  CHECK(bsr.nrows() == 0);
  CHECK(bpr.nrows() == 0);
  CHECK(bsi.ncols() == 0);
  CHECK(bsr.ncols() == 0);
  CHECK(bpr.ncols() == 0);

#ifndef QMC_COMPLEX
  const size_t npcols = 56;
#else
  const size_t npcols = 88;
#endif

  int step = 0;
  wlc.collect(walkers[0], psets[0], *(twfs[0]), *(hams[0]), step);

  CHECK(bsi.nrows() == 1);
  CHECK(bsr.nrows() == 1);
  CHECK(bpr.nrows() == 1);
  CHECK(bsi.ncols() == 4);
  CHECK(bsr.ncols() == 13);
  CHECK(bpr.ncols() == npcols);

  for (size_t iw = 1; iw < walkers.size(); ++iw)
    wlc.collect(walkers[iw], psets[iw], *(twfs[iw]), *(hams[iw]), step);

  CHECK(bsi.nrows() == 4);
  CHECK(bsr.nrows() == 4);
  CHECK(bpr.nrows() == 4);
  CHECK(bsi.ncols() == 4);
  CHECK(bsr.ncols() == 13);
  CHECK(bpr.ncols() == npcols);

  for (step = 1; step < 3; ++step)
    for (size_t iw = 0; iw < walkers.size(); ++iw)
      wlc.collect(walkers[iw], psets[iw], *(twfs[iw]), *(hams[iw]), step);

  CHECK(bsi.nrows() == 12);
  CHECK(bsr.nrows() == 12);
  CHECK(bpr.nrows() == 12);
  CHECK(bsi.ncols() == 4);
  CHECK(bsr.ncols() == 13);
  CHECK(bpr.ncols() == npcols);

  app_log() << "\nend test WalkerLogCollector::collect\n";
  app_log() << "=======================================================\n";
}

TEST_CASE() [102/537]

qmcplusplus::TEST_CASE	(	"OMPdeepcopy"	,
		""	[OMP]
	)

Definition at line 29 of file test_deep_copy.cpp.

References OMPallocator< T, HostAllocator >::allocate(), OMPallocator< T, HostAllocator >::deallocate(), REQUIRE(), and container::size.

{
  const int MAX = 100;
  auto* foo     = new container;
  foo->size     = MAX;

  OMPallocator<double> myAlloc;

  foo->data = myAlloc.allocate(MAX);
  for (int i = 0; i < MAX; i++)
    foo->data[i] = i;

  auto* data_ptr = foo->data;

  PRAGMA_OFFLOAD("omp target enter data map(alloc:foo[0:1])")
  PRAGMA_OFFLOAD("omp target map(always, to: foo[0:1], data_ptr[0:foo->size])") { foo->data = data_ptr; }

  int check_size(0);
  double check_data1(0);
  void* check_address1(nullptr);
  void* check_address2(nullptr);
  void* check_address3(nullptr);
  // clang-format off
  PRAGMA_OFFLOAD("omp target teams num_teams(1) \
                  map(from: check_size, check_data1, check_address1, check_address2, check_address3)")
  // clang-format on
  {
    check_size     = foo->size;
    check_data1    = foo->data[1];
    check_address1 = data_ptr;
    check_address2 = foo->data;
    check_address3 = foo;
  }

  std::cout << "foo->data value on the host " << foo->data << std::endl;
  std::cout << "foo->data value on the device " << check_address2 << std::endl;
  std::cout << "foo->data mapped address on the device " << check_address1 << std::endl;
  std::cout << "foo value on the host " << foo << std::endl;
  std::cout << "foo mapped address on the device " << check_address3 << std::endl;

  REQUIRE(check_data1 == 1.0);
  REQUIRE(check_size == MAX);

  PRAGMA_OFFLOAD("omp target teams num_teams(1) map(always,from:data_ptr[0:foo->size])") { data_ptr[1] = 2; }

  REQUIRE(data_ptr[1] == 2.0);

  myAlloc.deallocate(foo->data, MAX);
  PRAGMA_OFFLOAD("omp target exit data map(delete:foo[0:1])")
  delete foo;
}

TEST_CASE() [103/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerBase"	,
		""	[estimators]
	)

Definition at line 29 of file test_manager.cpp.

References EstimatorManagerBase::add(), OHMMS::Controller, EstimatorManagerBase::getEstimator(), REQUIRE(), EstimatorManagerBase::reset(), EstimatorManagerBase::size(), EstimatorManagerBase::start(), and EstimatorManagerBase::stop().

{
  Communicate* c = OHMMS::Controller;

  EstimatorManagerBase em(c);

  REQUIRE(em.size() == 0);

  // Must create on heap since the EstimatorManager destructor deletes all estimators
  auto fake_est_uptr = std::make_unique<FakeEstimator>();
  auto fake_est      = fake_est_uptr.get();

  em.add(std::move(fake_est_uptr), "fake");

  ScalarEstimatorBase* est2 = em.getEstimator("fake");
  FakeEstimator* fake_est2  = dynamic_cast<FakeEstimator*>(est2);
  REQUIRE(fake_est2 != NULL);
  REQUIRE(fake_est2 == fake_est);

  // Check the copy constructor
  EstimatorManagerBase em2(em);
  REQUIRE(em.size() == 1);

  em.start(2, true);

  em.stop();
  // compute averages over threads
  //em.stop();
  em.reset();
}

TEST_CASE() [104/537]

qmcplusplus::TEST_CASE	(	"DescentEngine RMSprop update"	,
		""	[drivers][descent]
	)

This provides a basic test of the descent engine's parameter update algorithm.

Definition at line 29 of file test_DescentEngine.cpp.

References app_log(), CHECK(), OHMMS::Controller, doc, Libxml2Document::getRoot(), mean(), n, okay, Libxml2Document::parseFromString(), and REQUIRE().

{
  Communicate* c = OHMMS::Controller;


  const std::string engine_input("<tmp> </tmp>");

  Libxml2Document doc;
  bool okay = doc.parseFromString(engine_input);
  REQUIRE(okay);

  xmlNodePtr fakeXML = doc.getRoot();

  std::unique_ptr<DescentEngine> descentEngineObj = std::make_unique<DescentEngine>(c, fakeXML);

  optimize::VariableSet myVars;

  //Two fake parameters are specified
  optimize::VariableSet::real_type first_param(1.0);
  optimize::VariableSet::real_type second_param(-2.0);

  myVars.insert("first", first_param);
  myVars.insert("second", second_param);

  std::vector<ValueType> LDerivs;

  //Corresponding fake derivatives are specified and given to the engine
  ValueType first_deriv  = 5;
  ValueType second_deriv = 1;

  LDerivs.push_back(first_deriv);
  LDerivs.push_back(second_deriv);

  descentEngineObj->setDerivs(LDerivs);

  descentEngineObj->setupUpdate(myVars);

  descentEngineObj->storeDerivRecord();
  descentEngineObj->updateParameters();

  std::vector<ValueType> results = descentEngineObj->retrieveNewParams();

  app_log() << "Descent engine test of parameter update" << std::endl;
  app_log() << "First parameter: " << results[0] << std::endl;
  app_log() << "Second parameter: " << results[1] << std::endl;

  //The engine should update the parameters using the generic default step size of .001 and obtain these values.
  CHECK(std::real(results[0]) == Approx(.995));
  CHECK(std::real(results[1]) == Approx(-2.001));

  //Provide fake data to test mpi_unbiased_ratio_of_means
  int n              = 2;
  ValueType mean     = 0;
  ValueType variance = 0;
  ValueType stdErr   = 0;

  std::vector<ValueType> weights;
  weights.push_back(1.0);
  weights.push_back(1.0);
  std::vector<ValueType> numerSamples;
  numerSamples.push_back(-2.0);
  numerSamples.push_back(-2.0);
  std::vector<ValueType> denomSamples;
  denomSamples.push_back(1.0);
  denomSamples.push_back(1.0);

  descentEngineObj->mpi_unbiased_ratio_of_means(n, weights, numerSamples, denomSamples, mean, variance, stdErr);
  app_log() << "Descent engine test of mpi_unbiased_ratio_of_means" << std::endl;
  app_log() << "Mean: " << mean << std::endl;
  app_log() << "Variance: " << variance << std::endl;
  app_log() << "Standard Error: " << stdErr << std::endl;

  //mpi_unbiased_ratio_of_means should calculate the mean, variance, and standard error and obtain the values below
  CHECK(std::real(mean) == Approx(-2.0));
  CHECK(std::real(variance) == Approx(0.0));
  CHECK(std::real(stdErr) == Approx(0.0));
}

TEST_CASE() [105/537]

qmcplusplus::TEST_CASE	(	"QMCDriverNew tiny case"	,
		""	[drivers]
	)

Definition at line 29 of file test_QMCDriverNew.cpp.

References ProjectData::BATCH, comm, OHMMS::Controller, doc, QMCDriverNew::get_num_living_walkers(), QMCDriverInterface::getBranchEngine(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), node, okay, outputManager, Libxml2Document::parseFromString(), particle_pool, OutputManagerClass::pause(), QMCDriverNewTestWrapper::process(), Communicate::rank(), QMCDriverInput::readXML(), REQUIRE(), OutputManagerClass::resume(), QMCDriverNew::setStatus(), Communicate::size(), test_project, qmcplusplus::testing::valid_vmc_input_sections, qmcplusplus::testing::valid_vmc_input_vmc_tiny_index, and wavefunction_pool.

{
  using namespace testing;
  Concurrency::OverrideMaxCapacity<> override(8);
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;
  outputManager.pause();

  Libxml2Document doc;
  bool okay = doc.parseFromString(valid_vmc_input_sections[valid_vmc_input_vmc_tiny_index]);
  REQUIRE(okay);
  xmlNodePtr node = doc.getRoot();
  QMCDriverInput qmcdriver_input;
  qmcdriver_input.readXML(node);
  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);

  auto hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);
  WalkerConfigurations walker_confs;
  QMCDriverNewTestWrapper qmcdriver(test_project, std::move(qmcdriver_input), walker_confs,
                                    MCPopulation(comm->size(), comm->rank(), particle_pool.getParticleSet("e"),
                                                 wavefunction_pool.getPrimary(), hamiltonian_pool.getPrimary()),
                                    comm);

  // setStatus must be called before process
  std::string root_name{"Test"};
  //For later sections this appears to contain important state.
  std::string prev_config_file{""};

  qmcdriver.setStatus(root_name, prev_config_file, false);
  // We want to express out expectations of the QMCDriver state machine so we catch
  // changes to it over time.
  outputManager.resume();

  REQUIRE(qmcdriver.getBranchEngine() == nullptr);
  qmcdriver.process(node);
  REQUIRE(qmcdriver.get_num_living_walkers() == 1);

  // What else should we expect after process
}

TEST_CASE() [106/537]

qmcplusplus::TEST_CASE	(	"MPIExceptionWrapper function case"	,
		""	[Utilities]
	)

Definition at line 29 of file test_mpi_exception_wrapper.cpp.

References comm, OHMMS::Controller, and mpiTestFunctionWrapped().

{
  Communicate* comm = OHMMS::Controller;

  MPIExceptionWrapper mew;
  std::vector<double> test_vec{1, 2, 3, 4};
  mew(mpiTestFunctionWrapped, comm, test_vec);

  // would really like to check for the MPIAbort but that kills the test program.
}

TEST_CASE() [107/537]

qmcplusplus::TEST_CASE	(	"open_bconds"	,
		""	[lattice]
	)

Definition at line 30 of file test_ParticleBConds.cpp.

References DTD_BConds< T, D, SC >::apply_bc(), CHECK(), DTD_BConds< T, D, SC >::evaluate_rsquared(), OHMMS_PRECISION, and sqrt().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  DTD_BConds<OHMMS_PRECISION, 3, SUPERCELL_OPEN> bcond(Lattice);

  vec_t v(3.0, 4.0, 5.0);

  OHMMS_PRECISION r2 = bcond.apply_bc(v);
  CHECK(Approx(r2) == 50.0);


  std::vector<vec_t> disps(1);
  disps[0] = v;
  std::vector<OHMMS_PRECISION> r(1), rinv(1), rr(1);

  bcond.apply_bc(disps, r, rinv);

  CHECK(Approx(r[0]) == std::sqrt(50.0));
  CHECK(Approx(rinv[0]) == 1.0 / std::sqrt(50.0));

  r[0] = 0.0;
  bcond.apply_bc(disps, r);
  CHECK(Approx(r[0]) == std::sqrt(50.0));

  bcond.evaluate_rsquared(disps.data(), rr.data(), disps.size());
  CHECK(Approx(rr[0]) == 50.0);
}

TEST_CASE() [108/537]

qmcplusplus::TEST_CASE	(	"ExampleHe"	,
		""	[wavefunction]
	)

Definition at line 30 of file test_example_he.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ExampleHeComponent::B, WaveFunctionFactory::buildTWF(), CHECK(), ExampleHeComponent::checkInVariablesExclusive(), ExampleHeComponent::checkOutVariables(), OHMMS::Controller, doc, Dot(), ExampleHeComponent::evalGrad(), ExampleHeComponent::evaluateDerivatives(), ExampleHeComponent::evaluateLog(), Libxml2Document::getRoot(), imag(), okay, Libxml2Document::parseFromString(), ExampleHeComponent::ratio(), ExampleHeComponent::ratioGrad(), REQUIRE(), ExampleHeComponent::resetParametersExclusive(), Vector< T, Alloc >::resize(), VariableSet::size_of_active(), and Sum().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;

  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& elec(*elec_ptr);

  std::vector<int> agroup(1);
  int nelec = 2;
  agroup[0] = nelec;
  elec.setName("e");
  elec.create(agroup);
  elec.R[0]                  = {1.0, 2.0, 3.0};
  elec.R[1]                  = {0.0, 1.1, 2.2};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;

  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& ions(*ions_ptr);

  ions.setName("ion0");
  ions.create({1});
  ions.R[0]                   = {0.0, 0.0, 0.0};
  SpeciesSet& he_species      = ions.getSpeciesSet();
  int He_Idx                  = he_species.addSpecies("He");
  int chargeIdx               = he_species.addAttribute("charge");
  tspecies(chargeIdx, He_Idx) = 2.0;
  tspecies(massIdx, upIdx)    = 1.0;

  WaveFunctionFactory::PSetMap particle_set_map;
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

  WaveFunctionFactory wff(elec, particle_set_map, c);

  const char* wavefunction_xml = R"(<wavefunction>
  <example_he name="mine" source="ion0">
        <var id="B" name="B">0.8</var>
  </example_he>
</wavefunction>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(wavefunction_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  RuntimeOptions runtime_options;
  auto twf_ptr = wff.buildTWF(root, runtime_options);

  REQUIRE(twf_ptr != nullptr);
  REQUIRE(twf_ptr->size() == 1);

  auto& base_example_he = twf_ptr->getOrbitals()[0];
  REQUIRE(base_example_he != nullptr);

  ExampleHeComponent* example_he = dynamic_cast<ExampleHeComponent*>(base_example_he.get());
  REQUIRE(example_he != nullptr);

  ions.update();
  elec.update();

  ParticleSet::ParticleGradient all_grad;
  ParticleSet::ParticleLaplacian all_lap;
  all_grad.resize(nelec);
  all_lap.resize(nelec);

  // Set the base expectations for wavefunction value and derivatives
  LogValue logpsi = example_he->evaluateLog(elec, all_grad, all_lap);

  // Comparisons are performed at a single set of electron coordinates.  This should be expanded.

  // Compare with evalGrad

  ParticleSet::GradType grad0;
  int iat = 0;
  grad0   = example_he->evalGrad(elec, iat);

  CHECK(grad0[0] == ValueApprox(all_grad[0][0]));
  CHECK(grad0[1] == ValueApprox(all_grad[0][1]));
  CHECK(grad0[2] == ValueApprox(all_grad[0][2]));

  ParticleSet::GradType grad1;
  iat   = 1;
  grad1 = example_he->evalGrad(elec, iat);

  CHECK(grad1[0] == ValueApprox(all_grad[1][0]));
  CHECK(grad1[1] == ValueApprox(all_grad[1][1]));
  CHECK(grad1[2] == ValueApprox(all_grad[1][2]));


  // Compare ratio and ratioGrad with a zero displacement
  ParticleSet::SingleParticlePos zero_displ(0.0, 0.0, 0.0);
  iat = 0;
  elec.makeMove(iat, zero_displ);


  PsiValue ratio = example_he->ratio(elec, iat);
  CHECK(std::real(ratio) == Approx(1.0));

  ratio = example_he->ratioGrad(elec, iat, grad0);

  CHECK(std::real(ratio) == Approx(1.0));

  CHECK(grad0[0] == ValueApprox(all_grad[0][0]));
  CHECK(grad0[1] == ValueApprox(all_grad[0][1]));
  CHECK(grad0[2] == ValueApprox(all_grad[0][2]));

  iat = 1;
  elec.makeMove(iat, zero_displ);
  ratio = example_he->ratio(elec, iat);
  CHECK(std::real(ratio) == Approx(1.0));


  ratio = example_he->ratioGrad(elec, iat, grad1);

  CHECK(std::real(ratio) == Approx(1.0));
  CHECK(grad1[0] == ValueApprox(all_grad[1][0]));
  CHECK(grad1[1] == ValueApprox(all_grad[1][1]));
  CHECK(grad1[2] == ValueApprox(all_grad[1][2]));

  // Compare ratio and ratioGrad with a non-zero displacement
  // Should compare more displacements
  ParticleSet::SingleParticlePos oldpos = elec.R[0];
  ParticleSet::SingleParticlePos displ(0.15, 0.10, 0.21);
  elec.R[0] = oldpos + displ;
  elec.update();
  ParticleSet::ParticleGradient new_grad;
  ParticleSet::ParticleLaplacian new_lap;
  new_grad.resize(nelec);
  new_lap.resize(nelec);

  // wavefunction value and derivatives at new position
  LogValue new_logpsi = example_he->evaluateLog(elec, new_grad, new_lap);
  elec.R[0]           = oldpos;
  elec.update();

  iat = 0;
  elec.makeMove(iat, displ);

  ratio = example_he->ratio(elec, iat);
  CHECK(ValueApprox(ratio) == LogToValue<PsiValue>::convert(new_logpsi - logpsi));

  ratio = example_he->ratioGrad(elec, iat, grad0);

  CHECK(ValueApprox(ratio) == LogToValue<PsiValue>::convert(new_logpsi - logpsi));

  CHECK(grad0[0] == ValueApprox(new_grad[0][0]));
  CHECK(grad0[1] == ValueApprox(new_grad[0][1]));
  CHECK(grad0[2] == ValueApprox(new_grad[0][2]));

  // Compare parameter derivatives

  const int nparam = 1;
  optimize::VariableSet var_param;
  example_he->checkInVariablesExclusive(var_param);
  REQUIRE(var_param.size_of_active() == nparam);

  example_he->checkOutVariables(var_param);

  RealType old_B = example_he->B;
  // Interval size for finite-difference approximation to parameter derivative
  RealType h     = 0.01;
  RealType new_B = old_B + h;

  var_param["B"] = new_B;
  example_he->resetParametersExclusive(var_param);
  CHECK(example_he->B == Approx(new_B));

  ParticleSet::ParticleGradient grad_plus_h;
  ParticleSet::ParticleLaplacian lap_plus_h;
  grad_plus_h.resize(nelec);
  lap_plus_h.resize(nelec);

  LogValue logpsi_plus_h = example_he->evaluateLog(elec, grad_plus_h, lap_plus_h);

  //phase change is not allowed in finite difference
  REQUIRE(std::imag(logpsi_plus_h) == std::imag(logpsi));

  // Finite difference derivative approximation
  LogValue fd_logpsi = (logpsi_plus_h - logpsi) / LogValue(h);

  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  example_he->evaluateDerivatives(elec, var_param, dlogpsi, dhpsioverpsi);

  CHECK(dlogpsi[0] == ValueApprox(std::real(fd_logpsi)).epsilon(h));

  ValueType eloc   = -0.5 * (Sum(all_lap) + Dot(all_grad, all_grad));
  ValueType eloc_h = -0.5 * (Sum(lap_plus_h) + Dot(grad_plus_h, grad_plus_h));

  ValueType fd_eloc = (eloc_h - eloc) / h;

  CHECK(dhpsioverpsi[0] == ValueApprox(fd_eloc).epsilon(h));
}

TEST_CASE() [109/537]

qmcplusplus::TEST_CASE	(	"readCuspInfo"	,
		""	[wavefunction]
	)

Definition at line 30 of file test_soa_cusp_corr.cpp.

References qmcplusplus::Units::charge::C, CHECK(), OHMMS::Controller, okay, readCuspInfo(), REQUIRE(), and Matrix< T, Alloc >::resize().

{
  Communicate* c = OHMMS::Controller;

  using GridType = OneDimGridBase<double>;

  Matrix<CuspCorrectionParameters> info;
  int num_center       = 3;
  int orbital_set_size = 7;
  info.resize(num_center, orbital_set_size);

  bool okay = readCuspInfo("hcn_downdet.cuspInfo.xml", "downdet", orbital_set_size, info);
  REQUIRE(okay);

  // N
  CHECK(info(0, 0).redo == Approx(0.0));                   // redo
  CHECK(info(0, 0).C == Approx(0.0));                      // C
  CHECK(info(0, 0).sg == Approx(1.0));                     // sg
  CHECK(info(0, 0).Rc == Approx(0.0769130700800000));      // rc
  CHECK(info(0, 0).alpha[0] == Approx(2.29508580995773));  // a1
  CHECK(info(0, 0).alpha[1] == Approx(-7.00028778782666)); // a2
  CHECK(info(0, 0).alpha[2] == Approx(0.834942828252775)); // a3
  CHECK(info(0, 0).alpha[3] == Approx(-4.61597420905980)); // a4
  CHECK(info(0, 0).alpha[4] == Approx(31.6558091872316));  // a5

  // Spot check a few values from these centers
  // C
  CHECK(info(0, 6).C == Approx(0.0));        // C
  CHECK(info(0, 6).alpha[4] == Approx(0.0)); // a5

  // H
  CHECK(info(2, 4).alpha[4] == Approx(-404.733151049101)); // a5
}

TEST_CASE() [110/537]

qmcplusplus::TEST_CASE	(	"dummy"	,
		""	[lrhandler]
	)

evalaute bare Coulomb using DummyLRHandler

Definition at line 30 of file test_lrhandler.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::createSK(), Tensor< T, D >::diagonal(), LRHandlerBase::Fk_symm, ParticleSet::getSimulationCell(), DummyLRHandler< Func >::initBreakup(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, LRHandlerBase::MaxKshell, norm(), CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds     = true;
  Lattice.LR_dim_cutoff = 30.;
  Lattice.R.diagonal(5.0);
  Lattice.reset();
  CHECK(Lattice.Volume == Approx(125));
  Lattice.SetLRCutoffs(Lattice.Rv);
  //Lattice.printCutoffs(app_log());
  CHECK(Lattice.LR_rc == Approx(2.5));
  CHECK(Lattice.LR_kc == Approx(12));

  const SimulationCell simulation_cell(Lattice);
  ParticleSet ref(simulation_cell);       // handler needs ref.getSimulationCell().getKLists()
  ref.createSK();
  DummyLRHandler<CoulombF2> handler(Lattice.LR_kc);

  handler.initBreakup(ref);

  std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
  CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
     handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
  CHECK(handler.LR_kc == Approx(12));
  CHECK(handler.LR_rc == Approx(0));

  std::vector<pRealType> rhok1(handler.MaxKshell);
  std::vector<pRealType> rhok2(handler.MaxKshell);
  CoulombF2 fk;
  double norm = 4 * M_PI / Lattice.Volume;
  // no actual LR breakup happened in DummyLRHandler,
  //  the full Coulomb potential should be retained in kspace
  for (int ish = 0; ish < handler.MaxKshell; ish++)
  {
    int ik           = ref.getSimulationCell().getKLists().kshell[ish];
    double k2        = ref.getSimulationCell().getKLists().ksq[ik];
    double fk_expect = fk(k2);
    CHECK(handler.Fk_symm[ish] == Approx(norm * fk_expect));
  }
  // ?? cannot access base class method, too many overloads?
  // handler.evaluate(SK->getKLists().kshell, rhok1.data(), rhok2.data());
}

TEST_CASE() [111/537]

qmcplusplus::TEST_CASE	(	"Jastrow 2D"	,
		""	[wavefunction]
	)

Definition at line 30 of file test_2d_jastrow.cpp.

References ParticleSet::addTable(), app_log(), RadialJastrowBuilder::buildComponent(), CHECK(), OHMMS::Controller, doc, ParticleSet::G, Libxml2Document::getRoot(), ParticleSet::getTotalNum(), imag(), ParticleSet::L, lattice, qmcplusplus::Units::distance::m, ParticleSet::makeMove(), ParticleSet::makeVirtualMoves(), node, OHMMS_DIM, okay, Libxml2Document::parseFromString(), ParticleSet::R, XMLParticleParser::readXML(), real(), ParticleSet::rejectMove(), REQUIRE(), Vector< T, Alloc >::resize(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;
  Libxml2Document doc;
  xmlNodePtr root, node;
  bool okay;

  // Step 1: create Jastrow
  //   TwoBodyJastrow<BsplineFunctor<RealType>> j2;
  //   RadialJastrowBuilder jastrow(Communicator, ParticleSet);
  //   ParticleSet( SimulationCell( CrystalLattice ) )
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.R.diagonal(70.89815403622065);
  lattice.ndim = 2;
  lattice.reset();
  const SimulationCell cell(lattice);
  ParticleSet elec(cell);
  //   read ParticleSet from xml text
  const char* particle_text = R"(<tmp>
    <particleset name="e" random="no">
      <group name="u" size="2">
        <parameter name="charge"> -1 </parameter>
        <attrib name="position" datatype="posArray" condition="0">
54.66209032978565 2.018663420381362 0.0
23.566489035927912 3.443259712257945 0.0
</attrib>
      </group>
      <group name="d" size="2">
        <parameter name="charge"> -1 </parameter>
        <attrib name="position" datatype="posArray" condition="0">
67.26206197993817 30.29582561496142 0.0
37.00657847142635 1.4508035033146867 0.0
</attrib>
      </group>
    </particleset>
  </tmp>)";
  okay                      = doc.parseFromString(particle_text);
  REQUIRE(okay);
  root = doc.getRoot();
  node = xmlFirstElementChild(root);
  XMLParticleParser parse_electrons(elec);
  parse_electrons.readXML(node);
  int itab;
  elec.addTable(elec);
  elec.update(); // update distance tables
  const int nelec = elec.getTotalNum();
  //    read Jastrow component from xml text
  const char* jastrow_text = R"(<tmp>
   <jastrow name="J2" type="Two-Body" function="Bspline">
        <correlation speciesA="u" speciesB="u" size="8">
          <coefficients id="uu" type="Array" optimize="yes">4.868951397 3.154235815 1.719776072 0.9676536301 0.6044866223 0.3368526364 0.1566214572 0.06031539785</coefficients>
        </correlation>
        <correlation speciesA="u" speciesB="d" size="8">
          <coefficients id="ud" type="Array" optimize="yes">6.991319036 3.93760887 2.077967513 1.115208829 0.6946729632 0.3826149045 0.1705411558 0.06155742938</coefficients>
        </correlation>
      </jastrow>
</tmp>)";
  okay                     = doc.parseFromString(jastrow_text);
  REQUIRE(okay);
  root = doc.getRoot();
  node = xmlFirstElementChild(root);
  RadialJastrowBuilder jastrow(c, elec);
  using J2Type = TwoBodyJastrow<BsplineFunctor<RealType>>;
  auto j2_uptr = jastrow.buildComponent(node);
  J2Type* j2   = dynamic_cast<J2Type*>(j2_uptr.get());
  REQUIRE(j2);

  // Step 2: test Jastrow vglh
  double logpsi = real(j2->evaluateLog(elec, elec.G, elec.L));
  CHECK(real(logpsi) == Approx(-1.51908));
  CHECK(real(elec.G[0][0]) == Approx(0.08490220791));
  CHECK(real(elec.G[0][1]) == Approx(-0.006958062051));
  CHECK(real(elec.G[1][0]) == Approx(-0.1325957095));
  CHECK(real(elec.G[1][1]) == Approx(0.01872445072));
  CHECK(real(elec.G[2][0]) == Approx(0.004059085343));
  CHECK(real(elec.G[2][1]) == Approx(0.009109497845));
  CHECK(real(elec.G[3][0]) == Approx(0.04363441629));
  CHECK(real(elec.G[3][1]) == Approx(-0.02087588652));
  for (int i = 0; i < nelec; i++)
  {
    for (int l = 0; l < OHMMS_DIM; l++)
      CHECK(imag(elec.G[i][l]) == Approx(0));
    CHECK(real(elec.G[i][2]) == Approx(0)); // ndim=2
  }
  const std::vector<RealType> lap_values = {-0.00916449, -0.0166369, -0.00351783, -0.0153977};
  for (int m = 0; m < nelec; m++)
    CHECK(real(elec.L[m]) == Approx(lap_values[m]));

  WaveFunctionComponent::HessVector grad_grad_psi;
  grad_grad_psi.resize(nelec);
  grad_grad_psi = 0.0;

  CHECK_THROWS(j2->evaluateHessian(elec, grad_grad_psi));
  //std::vector<double> hess_values = {
  //  -0.0108098, -0.00172466, 0,
  //  -0.00172466, 0.00164531, 0,
  //  0, 0, 0.00513802,
  //  -0.0254307, 0.00476379, 0,
  //  0.00476379, 0.00879376, 0,
  //  0, 0, 0.00948111,
  //  -0.000367339, -0.00154737, 0,
  //  -0.00154737, -0.00315049, 0,
  //  0, 0, 0.00032215,
  //  -0.0284186, 0.00421815, 0,
  //  0.00421815, 0.0130209, 0,
  //  0, 0, 0.0137115
  //}; // why do the zz components have non-zero values?

  //int m = 0;
  //for (int n = 0; n < nelec; n++)
  //  for (int i = 0; i < OHMMS_DIM; i++)
  //    for (int j = 0; j < OHMMS_DIM; j++, m++)
  //      CHECK(real(grad_grad_psi[n](i, j)) == Approx(hess_values[m]));

  // Step 3: test Jastrow ratio for pbyp move
  PosType newpos(0.3, 0.2, 0.5);

  elec.makeVirtualMoves(newpos);
  std::vector<ValueType> ratios(nelec);
  j2->evaluateRatiosAlltoOne(elec, ratios);
  std::vector<double> ratio_values = {1.46023, 1.46559, 0.444258, 1.90226};
  for (int i = 0; i < ratios.size(); i++)
    CHECK(real(ratios[i]) == Approx(ratio_values[i]));

  for (int i = 0; i < nelec; i++)
  {
    elec.makeMove(i, newpos - elec.R[i]);
    PsiValue rat1 = j2->ratio(elec, i);
    CHECK(real(rat1) == Approx(ratio_values[i]));
    elec.rejectMove(i);
  }

  // Step 4: test Jastrow parameter derivatives
  UniqueOptObjRefs opt_obj_refs;
  j2->extractOptimizableObjectRefs(opt_obj_refs);
  REQUIRE(opt_obj_refs.size() == 2);

  opt_variables_type optvars;
  Vector<ValueType> dlogpsi;
  Vector<ValueType> dhpsioverpsi;

  for (OptimizableObject& obj : opt_obj_refs)
    obj.checkInVariablesExclusive(optvars);
  optvars.resetIndex();
  const int NumOptimizables(optvars.size());
  j2->checkOutVariables(optvars);
  dlogpsi.resize(NumOptimizables);
  dhpsioverpsi.resize(NumOptimizables);
  j2->evaluateDerivatives(elec, optvars, dlogpsi, dhpsioverpsi);
  app_log() << std::endl << "reporting dlogpsi and dhpsioverpsi" << std::scientific << std::endl;
  for (int iparam = 0; iparam < NumOptimizables; iparam++)
    app_log() << "param=" << iparam << " : " << dlogpsi[iparam] << "  " << dhpsioverpsi[iparam] << std::endl;
  app_log() << std::endl;
  const std::vector<RealType> dlogpsi_values = {0, 0, 0, 0, 0, 0, -1.521258e-04, -2.194165e-01, 0, 0, -2.779981e-02, -5.327999e-01, -9.356640e-01, -4.847466e-01, -1.945081e-02, -2.453297e-01};
  const std::vector<RealType> dhpsi_values   = {0, 0, 0, 0, 0, 0, 5.953288e-03, 8.618836e-03, 0, 0, 2.572195e-02, -5.048126e-02, -3.139861e-02, 2.197638e-02, 4.319522e-02, 3.512834e-02};
  for (int iparam = 0; iparam < NumOptimizables; iparam++)
  {
    CHECK(real(dlogpsi[iparam]) == Approx(dlogpsi_values[iparam]));
    CHECK(real(dhpsioverpsi[iparam]) == Approx(dhpsi_values[iparam]));
  }
}

TEST_CASE() [112/537]

qmcplusplus::TEST_CASE	(	"Gaussian Functor"	,
		""	[wavefunction]
	)

Definition at line 30 of file test_counting_jastrow.cpp.

References CHECK(), CountingGaussian::evaluate(), CountingGaussian::evaluateDerivatives(), CountingGaussian::evaluateLog(), CountingGaussian::evaluateLogDerivatives(), Libxml2Document::getRoot(), Libxml2Document::parseFromString(), CountingGaussian::put(), and REQUIRE().

{
  using RealType   = QMCTraits::RealType;
  using PosType    = QMCTraits::PosType;
  using TensorType = QMCTraits::TensorType;

  CountingGaussian gf_abc("gf_abc");
  CountingGaussian gf_adk("gf_adk");

  // test parse/put for both input modes
  const char* gaussian_xml_abc = R"(<function id="g0">
          <var name="A" opt="true">-1.5 0.353553390593273 -0.353553390593273 -2.25 -0.75 -2.25</var>
          <var name="B" opt="true">-1.5 0.353553390593273 -0.353553390593273</var>
          <var name="C" opt="true">-1.5</var>
        </function>)";
  const char* gaussian_xml_adk = R"(<function id="g1">
          <var name="A" opt="true">-1.5 0.353553390593273 -0.353553390593273 -2.25 -0.75 -2.25</var>
          <var name="D" opt="true">1.0 0.0 0.0</var>
          <var name="K" opt="true">0.0</var>
        </function>)";
  Libxml2Document doc_abc, doc_adk;
  bool parse_abc      = doc_abc.parseFromString(gaussian_xml_abc);
  bool parse_adk      = doc_adk.parseFromString(gaussian_xml_adk);
  xmlNodePtr root_abc = doc_abc.getRoot();
  xmlNodePtr root_adk = doc_adk.getRoot();
  bool put_abc        = gf_abc.put(root_abc);
  bool put_adk        = gf_adk.put(root_adk);
  REQUIRE((parse_abc && parse_adk && put_abc && put_adk) == true);

  // test points
  PosType r1(1, 0, 0);
  PosType r2(1.707106781186547, 0.5, -0.5);
  PosType r3(0.4714617144631338, 0.1499413068889379, 0.2932213074999387);

  // return variables
  RealType fval, lval, llap, flap;
  PosType fgrad, lgrad;
  opt_variables_type opt_vars;

  std::vector<RealType> dfval;
  std::vector<PosType> dfgrad;
  std::vector<RealType> dflap;
  dfval.resize(10);
  dfgrad.resize(10);
  dflap.resize(10);

  // value tests for ADK input
  gf_adk.evaluate(r1, fval, fgrad, flap);
  gf_adk.evaluateLog(r1, lval, lgrad, llap);
  CHECK(fval == Approx(1));
  CHECK(fgrad[0] == Approx(0));
  CHECK(fgrad[1] == Approx(0));
  CHECK(fgrad[2] == Approx(0));
  CHECK(flap == Approx(-12));
  CHECK(lval == Approx(0));
  CHECK(lgrad[0] == Approx(0));
  CHECK(lgrad[1] == Approx(0));
  CHECK(lgrad[2] == Approx(0));
  CHECK(llap == Approx(-12));
  // value tests for ABC input
  gf_abc.evaluate(r1, fval, fgrad, flap);
  gf_abc.evaluateLog(r1, lval, lgrad, llap);
  CHECK(fval == Approx(1));
  CHECK(fgrad[0] == Approx(0));
  CHECK(fgrad[1] == Approx(0));
  CHECK(fgrad[2] == Approx(0));
  CHECK(flap == Approx(-12));
  CHECK(lval == Approx(0));
  CHECK(lgrad[0] == Approx(0));
  CHECK(lgrad[1] == Approx(0));
  CHECK(lgrad[2] == Approx(0));
  CHECK(llap == Approx(-12));
  // evaluateDerivatives
  gf_abc.evaluateDerivatives(r3, dfval, dfgrad, dflap);
  CHECK(dfval[0] == Approx(0.113120472934));
  CHECK(dfval[1] == Approx(0.071952529875));
  CHECK(dfval[2] == Approx(0.140708490047));
  CHECK(dfval[3] == Approx(0.011441709933));
  CHECK(dfval[4] == Approx(0.044750218821));
  CHECK(dfval[5] == Approx(0.043756180154));
  CHECK(dfval[6] == Approx(-0.47987130010));
  CHECK(dfval[7] == Approx(-0.15261584911));
  CHECK(dfval[8] == Approx(-0.29845157248));
  CHECK(dfval[9] == Approx(0.508918630484));
  // evaluateLogDerivatives
  gf_abc.evaluateLogDerivatives(r3, dfval, dfgrad, dflap);
  CHECK(dfval[0] == Approx(0.222276148205));
  CHECK(dfval[1] == Approx(0.141383171229));
  CHECK(dfval[2] == Approx(0.276485240702));
  CHECK(dfval[3] == Approx(0.022482395511));
  CHECK(dfval[4] == Approx(0.087931972108));
  CHECK(dfval[5] == Approx(0.085978735172));
  CHECK(dfval[6] == Approx(-0.94292342892));
  CHECK(dfval[7] == Approx(-0.29988261377));
  CHECK(dfval[8] == Approx(-0.58644261500));
  CHECK(dfval[9] == Approx(1));
}

TEST_CASE() [113/537]

qmcplusplus::TEST_CASE	(	"distance_open_z"	,
		""	[distance_table][xml]
	)

Definition at line 30 of file test_distance_table.cpp.

References ParticleSet::addTable(), CHECK(), doc, ParticleSet::getDistTableAB(), OhmmsElementBase::getName(), Libxml2Document::getRoot(), ParticleSet::getTotalNum(), ParticleSet::isSameMass(), okay, Libxml2Document::parseFromString(), XMLParticleParser::readXML(), REQUIRE(), and ParticleSet::update().

{
  // test that particle distances are properly calculated


  const char* particles = R"(<tmp>
<particleset name="e" random="yes">
   <group name="u" size="1" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.00000000        0.00000000        0.20000000
      </attrib>
   </group>
   <group name="d" size="1" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.00000000        0.00000000       -0.20000000
      </attrib>
   </group>
</particleset>
<particleset name="ion0">
   <group name="H" size="2" mass="1836.15">
      <parameter name="charge"              >    1                     </parameter>
      <parameter name="valence"             >    1                     </parameter>
      <parameter name="atomicnumber"        >    1                     </parameter>
      <parameter name="mass"                >    1836.15               </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.00000000        0.00000000        0.00000000
               0.00000000        0.00000000        0.50000000
      </attrib>
   </group>
</particleset>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);
  xmlNodePtr part2 = xmlNextElementSibling(part1);

  // read particle set
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell), electrons(simulation_cell);

  XMLParticleParser parse_electrons(electrons);
  parse_electrons.readXML(part1);

  XMLParticleParser parse_ions(ions);
  parse_ions.readXML(part2);

  REQUIRE(electrons.getName() == "e");
  REQUIRE(ions.getName() == "ion0");
  REQUIRE(ions.isSameMass());
  REQUIRE(electrons.isSameMass());

  // calculate particle distances
  const int tid = electrons.addTable(ions);
  electrons.update();

  // get target particle set's distance table data
  const auto& dtable = electrons.getDistTableAB(tid);
  REQUIRE(dtable.getName() == "ion0_e");

  REQUIRE(dtable.sources() == ions.getTotalNum());
  REQUIRE(dtable.targets() == electrons.getTotalNum());

  double expect[] = {0.2, 0.2, 0.3, 0.7};
  int idx(0);
  for (int iat = 0; iat < dtable.sources(); iat++)
  {
    for (int jat = 0; jat < dtable.targets(); jat++, idx++)
    {
      double dist = dtable.getDistRow(jat)[iat];
      CHECK(dist == Approx(expect[idx]));
    }
  }

  TinyVector<double, 3> displ1 = dtable.getDisplacements()[0][0];
  CHECK(displ1[0] == Approx(0.0));
  CHECK(displ1[1] == Approx(0.0));
  CHECK(displ1[2] == Approx(-0.2));

  TinyVector<double, 3> displ2 = dtable.getDisplacements()[0][1];
  CHECK(displ2[0] == Approx(0.0));
  CHECK(displ2[1] == Approx(0.0));
  CHECK(displ2[2] == Approx(0.3));

  // get distance between target="e" group="u" iat=0 and source="ion0" group="H" jat=1

} // TEST_CASE distance_open_z

TEST_CASE() [114/537]

qmcplusplus::TEST_CASE	(	"kspace jastrow"	,
		""	[wavefunction]
	)

Definition at line 31 of file test_kspace_jastrow.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), app_log(), kSpaceJastrowBuilder::buildComponent(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createSK(), doc, ParticleSet::G, Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::L, lattice, okay, Libxml2Document::parseFromString(), LatticeParser::put(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  // initialize simulationcell for kvectors
  const char* xmltext = R"(<tmp>
  <simulationcell>
     <parameter name="lattice" units="bohr">
              6.00000000        0.00000000        0.00000000
              0.00000000        6.00000000        0.00000000
              0.00000000        0.00000000        6.00000000
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
     <parameter name="LR_dim_cutoff"> 15 </parameter>
  </simulationcell>
</tmp>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(xmltext);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);

  // read lattice
  ParticleSet::ParticleLayout lattice;
  LatticeParser lp(lattice);
  lp.put(part1);
  lattice.print(app_log(), 0);

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions_(simulation_cell);
  ParticleSet elec_(simulation_cell);

  ions_.setName("ion");
  ions_.create({1});
  ions_.R[0] = {0.0, 0.0, 0.0};
  elec_.setName("elec");
  elec_.create({2, 0});
  elec_.R[0]                   = {-0.28, 0.0225, -2.709};
  elec_.R[1]                   = {-1.08389, 1.9679, -0.0128914};
  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  // initialize SK
  elec_.createSK();

  const char* particles = R"(<tmp>
<jastrow name="Jk" type="kSpace" source="ion">
  <correlation kc="1.5" type="Two-Body" symmetry="isotropic">
    <coefficients id="cG2" type="Array">
      -100. -50.
    </coefficients>
  </correlation>
</jastrow>
</tmp>
)";
  okay                  = doc.parseFromString(particles);
  REQUIRE(okay);

  root            = doc.getRoot();
  xmlNodePtr jas1 = xmlFirstElementChild(root);

  kSpaceJastrowBuilder jastrow(c, elec_, ions_);
  std::unique_ptr<WaveFunctionComponent> jas(jastrow.buildComponent(jas1));

  // update all distance tables
  elec_.update();

  double logpsi_real = std::real(jas->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(-4.4088303951)); // !!!! value not checked
}

TEST_CASE() [115/537]

qmcplusplus::TEST_CASE	(	"RPA Jastrow"	,
		""	[wavefunction]
	)

Definition at line 31 of file test_rpa_jastrow.cpp.

References SpeciesSet::addSpecies(), app_log(), CHECK(), ParticleSet::create(), ParticleSet::createSK(), doc, ParticleSet::G, Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::L, lattice, okay, Libxml2Document::parseFromString(), LatticeParser::put(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), and ParticleSet::update().

{
  // initialize simulationcell for kvectors
  const char* xmltext = R"(<tmp>
  <simulationcell>
     <parameter name="lattice" units="bohr">
              6.00000000        0.00000000        0.00000000
              0.00000000        6.00000000        0.00000000
              0.00000000        0.00000000        6.00000000
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
     <parameter name="LR_dim_cutoff"> 15 </parameter>
  </simulationcell>
</tmp>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(xmltext);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);

  // read lattice
  ParticleSet::ParticleLayout lattice;
  LatticeParser lp(lattice);
  lp.put(part1);
  lattice.print(app_log(), 0);

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions_(simulation_cell);
  ParticleSet elec_(simulation_cell);

  ions_.setName("ion");
  ions_.create({2});
  ions_.R[0] = {2.0, 0.0, 0.0};
  ions_.R[1] = {-2.0, 0.0, 0.0};
  SpeciesSet& source_species(ions_.getSpeciesSet());
  source_species.addSpecies("O");
  ions_.update();

  elec_.setName("elec");
  elec_.create({2, 2});
  elec_.R[0] = {1.00, 0.0, 0.0};
  elec_.R[1] = {0.0, 0.0, 0.0};
  elec_.R[2] = {-1.00, 0.0, 0.0};
  elec_.R[3] = {0.0, 0.0, 2.0};
  SpeciesSet& target_species(elec_.getSpeciesSet());
  int upIdx                          = target_species.addSpecies("u");
  int downIdx                        = target_species.addSpecies("d");
  int chargeIdx                      = target_species.addAttribute("charge");
  target_species(chargeIdx, upIdx)   = -1;
  target_species(chargeIdx, downIdx) = -1;

  // initialize SK
  elec_.createSK();

  xmltext = R"(<tmp>
  <jastrow name="Jee" type="Two-Body" function="rpa"/>
</tmp>)";
  okay    = doc.parseFromString(xmltext);
  REQUIRE(okay);

  root = doc.getRoot();

  xmlNodePtr jas_node = xmlFirstElementChild(root);
  auto jas            = std::make_unique<RPAJastrow>(elec_);
  jas->put(root);

  // update all distance tables
  elec_.update();

  double logpsi_real = std::real(jas->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(-1.3327837613)); // note: number not validated
}

TEST_CASE() [116/537]

qmcplusplus::TEST_CASE	(	"Stress BCC H Ewald3D"	,
		""	[hamiltonian]
	)

Definition at line 31 of file test_stress.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombDerivHandler, LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), StressPBC::evaluate(), ParticleSet::getSpeciesSet(), ForceBase::getStressEE(), ForceBase::getStressEI(), lattice, ParticleSet::R, ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.24957306);
  lattice.LR_dim_cutoff = 40;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.62478653, 1.62478653, 1.62478653};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.resetGroups();
  ions.createSK();
  ions.update();

  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.4, 0.4, 0.4};
  elec.R[1]                  = {2.02478653, 2.02478653, 2.02478653};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();
  elec.createSK();

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);

  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);
  LRCoulombSingleton::CoulombDerivHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombDerivHandler->initBreakup(ions);

  StressPBC est(ions, elec, psi);

  elec.update();
  est.evaluate(elec);

  // i-i = e-e stress is validated against Quantum Espresso's ewald method
  //  they are also double checked using finite-difference
  CHECK(est.getStressEE()(0, 0) == Approx(-0.01087883));
  CHECK(est.getStressEE()(0, 1) == Approx(0.0));
  CHECK(est.getStressEE()(0, 2) == Approx(0.0));
  CHECK(est.getStressEE()(1, 0) == Approx(0.0));
  CHECK(est.getStressEE()(1, 1) == Approx(-0.01087883));
  CHECK(est.getStressEE()(1, 2) == Approx(0.0));
  CHECK(est.getStressEE()(2, 0) == Approx(0.0));
  CHECK(est.getStressEE()(2, 1) == Approx(0.0));
  CHECK(est.getStressEE()(2, 2) == Approx(-0.01087883));

  //Electron-Ion stress diagonal is internally validated using fd.
  CHECK(est.getStressEI()(0, 0) == Approx(-0.00745376));
  //CHECK(est.getStressEI()(0, 1) == Approx(0.0));
  //CHECK(est.getStressEI()(0, 2) == Approx(0.0));
  //CHECK(est.getStressEI()(1, 0) == Approx(0.0));
  CHECK(est.getStressEI()(1, 1) == Approx(-0.00745376));
  //CHECK(est.getStressEI()(1, 2) == Approx(0.0));
  //CHECK(est.getStressEI()(2, 0) == Approx(0.0));
  //CHECK(est.getStressEI()(2, 1) == Approx(0.0));
  CHECK(est.getStressEI()(2, 2) == Approx(-0.00745376));

  LRCoulombSingleton::CoulombHandler.reset(nullptr);

  LRCoulombSingleton::CoulombDerivHandler.reset(nullptr);
}

TEST_CASE() [117/537]

qmcplusplus::TEST_CASE	(	"LocalEnergyOnly"	,
		""	[estimators]
	)

Definition at line 31 of file test_local_energy_est.cpp.

References LocalEnergyOnlyEstimator::accumulate(), WalkerConfigurations::begin(), CHECK(), ParticleSet::create(), MCWalkerConfiguration::createWalkers(), WalkerConfigurations::end(), LocalEnergyOnlyEstimator::getName(), ScalarEstimatorBase::scalars, and ParticleSet::setName().

{
  LocalEnergyOnlyEstimator le_est;

  const SimulationCell simulation_cell;
  MCWalkerConfiguration W(simulation_cell);
  W.setName("electrons");
  W.create({1});
  W.createWalkers(1);

  (*W.begin())->Properties(WP::LOCALENERGY) = 1.1;

  le_est.accumulate(W, W.begin(), W.end(), 1.0);

  CHECK(le_est.getName() == "LocalEnergyOnlyEstimator");
  CHECK(le_est.scalars[0].mean() == Approx(1.1));
}

TEST_CASE() [118/537]

qmcplusplus::TEST_CASE	(	"test_runtime_manager"	,
		""	[utilities]
	)

Definition at line 32 of file test_runtime_manager.cpp.

References CHECK(), convert_to_ns(), qmcplusplus::Units::charge::e, RunTimeManager< CLOCK >::elapsed(), and qmcplusplus::Units::time::s.

{
  // Use a local version rather than the global timer_manager, otherwise
  //  changes will persist from test to test.
  RunTimeManager<FakeChronoClock> rm;
  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.0s);
  double e                                     = rm.elapsed();
  CHECK(e == Approx(1.0));
}

TEST_CASE() [119/537]

qmcplusplus::TEST_CASE	(	"Einspline SPO from HDF diamond_1x1x1"	,
		""	[wavefunction]
	)

Definition at line 32 of file test_einset.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), EinsplineSetBuilder::createSPOSetFromXML(), doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  // monoO
  // lattice.R(0,0) = {5.10509515, -3.23993545,  0.0, 5.10509515, 3.23993545, 0.0, -6.49690625, 0.0, 7.08268015};

  // diamondC_1x1x1
  lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};


  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 0.0};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  //diamondC_1x1x1
  // add save_coefs="yes" to create an HDF file of spline coefficients for the eval_bspline_spo.py script
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float" size="8"/>
</tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr ein1 = xmlFirstElementChild(root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  // Test the case where the number of psi values is not the orbital set size
  // or the number of electrons/2
  const int psi_size = 3;
  SPOSet::ValueMatrix psiM(elec_.R.size(), psi_size);
  SPOSet::GradMatrix dpsiM(elec_.R.size(), psi_size);
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), psi_size);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

  // value
  CHECK(std::real(psiM[0][0]) == Approx(-0.42546836868));
  CHECK(std::real(psiM[0][1]) == Approx(0.0));
  CHECK(std::real(psiM[1][0]) == Approx(-0.8886948824));
  CHECK(std::real(psiM[1][1]) == Approx(1.419412370359));
  // grad
  CHECK(std::real(dpsiM[1][0][0]) == Approx(-0.0000183403));
  CHECK(std::real(dpsiM[1][0][1]) == Approx(0.1655139178));
  CHECK(std::real(dpsiM[1][0][2]) == Approx(-0.0000193077));
  CHECK(std::real(dpsiM[1][1][0]) == Approx(-1.3131694794));
  CHECK(std::real(dpsiM[1][1][1]) == Approx(-1.1174004078));
  CHECK(std::real(dpsiM[1][1][2]) == Approx(-0.8462534547));
  // lapl
  CHECK(std::real(d2psiM[1][0]) == Approx(1.3313053846));
  CHECK(std::real(d2psiM[1][1]) == Approx(-4.712583065));

  // for vgh
  SPOSet::ValueVector psiV(psiM[1], psi_size);
  SPOSet::GradVector dpsiV(dpsiM[1], psi_size);
  SPOSet::HessVector ddpsiV(psi_size);
  spo->evaluateVGH(elec_, 1, psiV, dpsiV, ddpsiV);

  // Catch default is 100*(float epsilson)
  double eps = 2000 * std::numeric_limits<float>::epsilon();
  //hess
  CHECK(std::real(ddpsiV[1](0, 0)) == Approx(-2.3160984034));
  CHECK(std::real(ddpsiV[1](0, 1)) == Approx(1.8089479397));
  CHECK(std::real(ddpsiV[1](0, 2)) == Approx(0.5608575749));
  CHECK(std::real(ddpsiV[1](1, 0)) == Approx(1.8089479397));
  CHECK(std::real(ddpsiV[1](1, 1)) == Approx(-0.07996207476).epsilon(eps));
  CHECK(std::real(ddpsiV[1](1, 2)) == Approx(0.5237969314));
  CHECK(std::real(ddpsiV[1](2, 0)) == Approx(0.5608575749));
  CHECK(std::real(ddpsiV[1](2, 1)) == Approx(0.5237969314));
  CHECK(std::real(ddpsiV[1](2, 2)) == Approx(-2.316497764));

  SPOSet::HessMatrix hesspsiV(elec_.R.size(), psi_size);
  SPOSet::GGGMatrix d3psiV(elec_.R.size(), psi_size);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, hesspsiV, d3psiV);

  //The reference values for grad_grad_grad_psi.
  /*
  d3psiV(1,0)[0][0]=(0.046337127685546875,-0.046337127685546875)
  d3psiV(1,0)[0][1]=(1.1755813360214233,-1.1755813360214233)
  d3psiV(1,0)[0][2]=(0.066015571355819702,-0.066015541553497314)
  d3psiV(1,0)[0][4]=(0.041470438241958618,-0.041470438241958618)
  d3psiV(1,0)[0][5]=(-0.51674127578735352,0.51674127578735352)
  d3psiV(1,0)[0][8]=(0.065953642129898071,-0.065953642129898071)
  d3psiV(1,0)[1][4]=(-4.8771157264709473,4.8771157264709473)
  d3psiV(1,0)[1][5]=(0.041532635688781738,-0.041532605886459351)
  d3psiV(1,0)[1][8]=(1.1755810976028442,-1.1755810976028442)
  d3psiV(1,0)[2][8]=(0.046399354934692383,-0.046399354934692383)

  d3psiV(1,1)[0][0]=(6.7155771255493164,-7.5906991958618164)
  d3psiV(1,1)[0][1]=(5.545051097869873,-5.0280308723449707)
  d3psiV(1,1)[0][2]=(0.98297119140625,-0.50021600723266602)
  d3psiV(1,1)[0][4]=(-3.1704092025756836,3.8900821208953857)
  d3psiV(1,1)[0][5]=(-1.9537661075592041,1.7758266925811768)
  d3psiV(1,1)[0][8]=(1.9305641651153564,-2.1480715274810791)
  d3psiV(1,1)[1][4]=(3.605137825012207,-3.2767453193664551)
  d3psiV(1,1)[1][5]=(-0.73825764656066895,-0.33745908737182617)
  d3psiV(1,1)[1][8]=(5.5741839408874512,-5.0784988403320312)
  d3psiV(1,1)[2][8]=(3.131234884262085,-1.3596141338348389)
*/

#if 0 //Enable when finite precision issue on Rhea is found.
  CHECK(std::real(d3psiV(1,0)[0][0] ) == Approx(0.0463371276));
  CHECK(std::real(d3psiV(1,0)[0][1] ) == Approx(1.1755813360));
  CHECK(std::real(d3psiV(1,0)[0][2] ) == Approx(0.0660155713));
  CHECK(std::real(d3psiV(1,0)[0][4] ) == Approx(0.0414704382));
  CHECK(std::real(d3psiV(1,0)[0][5] ) == Approx(-0.5167412758));
  CHECK(std::real(d3psiV(1,0)[0][8] ) == Approx(0.0659536421));
  CHECK(std::real(d3psiV(1,0)[1][4] ) == Approx(-4.8771157264));
  CHECK(std::real(d3psiV(1,0)[1][5] ) == Approx(0.0415326356));
  CHECK(std::real(d3psiV(1,0)[1][8] ) == Approx(1.1755810976));
  CHECK(std::real(d3psiV(1,0)[2][8] ) == Approx(0.0463993549));

  CHECK(std::real(d3psiV(1,1)[0][0] ) == Approx(6.7155771255));
  CHECK(std::real(d3psiV(1,1)[0][1] ) == Approx(5.5450510978));
  CHECK(std::real(d3psiV(1,1)[0][2] ) == Approx(0.9829711914));
  CHECK(std::real(d3psiV(1,1)[0][4] ) == Approx(-3.1704092025));
  CHECK(std::real(d3psiV(1,1)[0][5] ) == Approx(-1.9537661075));
  CHECK(std::real(d3psiV(1,1)[0][8] ) == Approx(1.9305641651));
  CHECK(std::real(d3psiV(1,1)[1][4] ) == Approx(3.6051378250));
  CHECK(std::real(d3psiV(1,1)[1][5] ) == Approx(-0.7382576465));
  CHECK(std::real(d3psiV(1,1)[1][8] ) == Approx(5.5741839408));
  CHECK(std::real(d3psiV(1,1)[2][8] ) == Approx(3.1312348842));
#endif

  // Test the batched interface
  ParticleSet elec_2(elec_);
  // interchange positions
  elec_2.R[0] = elec_.R[1];
  elec_2.R[1] = elec_.R[0];
  RefVectorWithLeader<ParticleSet> p_list(elec_);
  p_list.push_back(elec_);
  p_list.push_back(elec_2);

  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo);
  spo_list.push_back(*spo);
  spo_list.push_back(*spo_2);

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec_.createResource(pset_res);
  spo->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

  const int ne = elec_.R.size();
  SPOSet::ValueMatrix psi(ne, psi_size);
  SPOSet::GradMatrix dpsi(ne, psi_size);
  SPOSet::ValueMatrix d2psi(ne, psi_size);
  SPOSet::ValueMatrix psi_2(ne, psi_size);
  SPOSet::GradMatrix dpsi_2(ne, psi_size);
  SPOSet::ValueMatrix d2psi_2(ne, psi_size);

  RefVector<SPOSet::ValueMatrix> psi_v_list;
  RefVector<SPOSet::GradMatrix> dpsi_v_list;
  RefVector<SPOSet::ValueMatrix> d2psi_v_list;

  psi_v_list.push_back(psi);
  psi_v_list.push_back(psi_2);
  dpsi_v_list.push_back(dpsi);
  dpsi_v_list.push_back(dpsi_2);
  d2psi_v_list.push_back(d2psi);
  d2psi_v_list.push_back(d2psi_2);
  spo->mw_evaluate_notranspose(spo_list, p_list, 0, elec_.R.size(), psi_v_list, dpsi_v_list, d2psi_v_list);

  CHECK(std::real(psi_v_list[0].get()[0][0]) == Approx(-0.42546836868));
  CHECK(std::real(psi_v_list[0].get()[1][0]) == Approx(-0.8886948824));
  // Second particle set had particle positions flipped
  CHECK(std::real(psi_v_list[1].get()[0][0]) == Approx(-0.8886948824));
  CHECK(std::real(psi_v_list[1].get()[1][0]) == Approx(-0.42546836868));

#if 0
  // Dump values of the orbitals
  int orbSize= spo->getOrbitalSetSize();
  int basisSize= spo->getBasisSetSize();
  printf("orb size = %d basis set size = %d\n",orbSize, basisSize);

  FILE *fspo = fopen("spo.dat", "w");
  for (int ix = 0; ix < 30; ix++) {
    for (int iy = 0; iy < 30; iy++) {
      for (int iz = 0; iz < 30; iz++) {
        double x = 0.1*ix - 1.5;
        double y = 0.1*iy - 1.5;
        double z = 0.1*iz - 1.5;
        elec_.R[0] = {x, y, z};
        elec_.update();
        SPOSet::ValueVector orbs(orbSize);
        spo->evaluate(elec_, 0, orbs);
        fprintf(fspo, "%g %g %g",x,y,z);
        for (int j = 0; j < orbSize; j++) {
          fprintf(fspo, " %g ",orbs[j]);
        }
        fprintf(fspo, "\n");
      }
    }
  }
  fclose(fspo);

#endif
}

TEST_CASE() [120/537]

qmcplusplus::TEST_CASE	(	"LCAOrbitalBuilder"	,
		""	[wavefunction][LCAO]
	)

Definition at line 32 of file test_LCAOrbitalBuilder.cpp.

References SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, LCAOrbitalBuilder::getBasissetMap(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), okay, Libxml2Document::parseFromString(), REQUIRE(), ParticleSet::setName(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  using Real      = QMCTraits::RealType;
  using ValueType = QMCTraits::ValueType;


  const SimulationCell sim_cell;
  ParticleSet elec(sim_cell);
  elec.setName("e");
  ParticleSet ions(sim_cell);
  ions.setName("ion0");
  ions.create({1});
  SpeciesSet& source_species(ions.getSpeciesSet());
  source_species.addSpecies("C");
  ions.update();


  // Radial basis: Numerical (Transform to grid)    Angular part: Cartesian
  auto wf_xml_num_cart = R"(
    <tmp>
     <basisset keyword="STO" transform="yes">
        <atomicBasisSet angular="cartesian" elementType="C" normalized="no" type="STO">
          <basisGroup l="0" m="0" n="0" rid="1S1" type="Slater">
            <radfunc contraction="1.0" exponent="11.4" n="1"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
    </tmp>
  )";

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_xml_num_cart);
  REQUIRE(okay);

  using BasisSet_t = LCAOrbitalBuilder::BasisSet_t;
  LCAOrbitalBuilder lcaob_num_cart(elec, ions, c, doc.getRoot());
  const auto& bs = lcaob_num_cart.getBasissetMap().at("LCAOBSet");
  CHECK(dynamic_cast<
            SoaLocalizedBasisSet<SoaAtomicBasisSet<MultiQuinticSpline1D<Real>, SoaCartesianTensor<Real>>, ValueType>*>(
            bs.get()) != nullptr);


  // Radial basis: Numerical (Transform to grid)    Angular part: Spherical
  auto wf_xml_num_sph = R"(
    <tmp>
     <basisset keyword="STO" transform="yes">
        <atomicBasisSet angular="spherical" elementType="C" normalized="no" type="STO">
          <basisGroup l="0" m="0" n="0" rid="1S1" type="Slater">
            <radfunc contraction="1.0" exponent="11.4" n="1"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
    </tmp>
  )";

  okay = doc.parseFromString(wf_xml_num_sph);
  REQUIRE(okay);

  LCAOrbitalBuilder lcaob_num_sph(elec, ions, c, doc.getRoot());
  const auto& bs2 = lcaob_num_sph.getBasissetMap().at("LCAOBSet");
  CHECK(dynamic_cast<
            SoaLocalizedBasisSet<SoaAtomicBasisSet<MultiQuinticSpline1D<Real>, SoaSphericalTensor<Real>>, ValueType>*>(
            bs2.get()) != nullptr);


  // Radial basis: GTO    Angular part: Cartesian
  auto wf_xml_gto_cart = R"(
    <tmp>
      <basisset keyword="GTO" name="LCAOBSet">
        <atomicBasisSet angular="cartesian" elementType="C" name="Gaussian-G2" normalized="no" type="Gaussian">
          <grid npts="1001" rf="1.e2" ri="1.e-6" type="log" />
          <basisGroup l="0" n="0" rid="H00" type="Gaussian">
            <radfunc contraction="0.002006000801" exponent="82.64" />
            <radfunc contraction="0.01534300612" exponent="12.41" />
          </basisGroup>
        </atomicBasisSet>
      </basisset>
    </tmp>
  )";

  okay = doc.parseFromString(wf_xml_gto_cart);
  REQUIRE(okay);

  LCAOrbitalBuilder lcaob_gto_cart(elec, ions, c, doc.getRoot());
  const auto& bs3 = lcaob_gto_cart.getBasissetMap().at("LCAOBSet");
  CHECK(dynamic_cast<SoaLocalizedBasisSet<
            SoaAtomicBasisSet<MultiFunctorAdapter<GaussianCombo<Real>>, SoaCartesianTensor<Real>>, ValueType>*>(
            bs3.get()) != nullptr);


  // Radial basis: GTO    Angular part: Spherical
  auto wf_xml_gto_sph = R"(
    <tmp>
      <basisset keyword="GTO" name="LCAOBSet">
        <atomicBasisSet angular="spherical" elementType="C" name="Gaussian-G2" normalized="no" type="Gaussian">
          <grid npts="1001" rf="1.e2" ri="1.e-6" type="log" />
          <basisGroup l="0" n="0" rid="H00" type="Gaussian">
            <radfunc contraction="0.002006000801" exponent="82.64" />
            <radfunc contraction="0.01534300612" exponent="12.41" />
          </basisGroup>
        </atomicBasisSet>
      </basisset>
    </tmp>
  )";

  okay = doc.parseFromString(wf_xml_gto_sph);
  REQUIRE(okay);

  LCAOrbitalBuilder lcaob_gto_sph(elec, ions, c, doc.getRoot());
  const auto& bs4 = lcaob_gto_sph.getBasissetMap().at("LCAOBSet");
  CHECK(dynamic_cast<SoaLocalizedBasisSet<
            SoaAtomicBasisSet<MultiFunctorAdapter<GaussianCombo<Real>>, SoaSphericalTensor<Real>>, ValueType>*>(
            bs4.get()) != nullptr);


  // Radial basis: STO    Angular part: Cartesian
  auto wf_xml_sto_cart = R"(
    <tmp>
     <basisset keyword="STO" transform="no">
        <atomicBasisSet angular="cartesian" elementType="C" normalized="no" type="STO">
          <basisGroup l="0" m="0" n="0" rid="1S1" type="Slater">
            <radfunc contraction="1.0" exponent="11.4" n="1"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
    </tmp>
  )";

  okay = doc.parseFromString(wf_xml_sto_cart);
  REQUIRE(okay);

  LCAOrbitalBuilder lcaob_sto_cart(elec, ions, c, doc.getRoot());
  const auto& bs5 = lcaob_sto_cart.getBasissetMap().at("LCAOBSet");
  CHECK(dynamic_cast<SoaLocalizedBasisSet<
            SoaAtomicBasisSet<MultiFunctorAdapter<SlaterCombo<Real>>, SoaCartesianTensor<Real>>, ValueType>*>(
            bs5.get()) != nullptr);


  // Radial basis: STO    Angular part: Spherical
  auto wf_xml_sto_sph = R"(
    <tmp>
     <basisset keyword="STO" transform="no">
        <atomicBasisSet angular="spherical" elementType="C" normalized="no" type="STO">
          <basisGroup l="0" m="0" n="0" rid="1S1" type="Slater">
            <radfunc contraction="1.0" exponent="11.4" n="1"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
    </tmp>
  )";

  okay = doc.parseFromString(wf_xml_sto_sph);
  REQUIRE(okay);

  LCAOrbitalBuilder lcaob_sto_sph(elec, ions, c, doc.getRoot());
  const auto& bs6 = lcaob_sto_sph.getBasissetMap().at("LCAOBSet");
  CHECK(dynamic_cast<SoaLocalizedBasisSet<
            SoaAtomicBasisSet<MultiFunctorAdapter<SlaterCombo<Real>>, SoaSphericalTensor<Real>>, ValueType>*>(
            bs6.get()) != nullptr);
}

TEST_CASE() [121/537]

qmcplusplus::TEST_CASE	(	"Spline applyRotation zero rotation"	,
		""	[wavefunction]
	)

Definition at line 32 of file test_spline_applyrotation.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), CHECKED_ELSE(), checkMatrix(), OHMMS::Controller, ParticleSet::create(), EinsplineSetBuilder::createSPOSetFromXML(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, norm(), okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and sqrt().

{
  // How to get rid of all this annoying boilerplate?
  Communicate* c = OHMMS::Controller;

  // diamondC_1x1x1
  ParticleSet::ParticleLayout lattice;
  lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 0.0};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  // Load diamondC_1x1x1 wfn and explicitly construct a SplineC2C object with 7 orbitals
  // This results in padding of the spline coefs table and thus is a more stringent test.
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" gpu="no" precision="double" size="7"/>
</tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();
  xmlNodePtr ein1 = xmlFirstElementChild(root);
  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  const auto orbitalsetsize = spo->getOrbitalSetSize();
  REQUIRE(orbitalsetsize == 7);
  SPOSet::ValueMatrix psiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_bare(elec_.R.size(), orbitalsetsize);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_bare, dpsiM_bare, d2psiM_bare);

  // Check before rotation is applied. From 'test_einset.cpp'
  CHECK(std::real(psiM_bare[1][0]) == Approx(-0.8886948824));
  CHECK(std::real(psiM_bare[1][1]) == Approx(1.4194120169));
  // grad
  CHECK(std::real(dpsiM_bare[1][0][0]) == Approx(-0.0000183403));
  CHECK(std::real(dpsiM_bare[1][0][1]) == Approx(0.1655139178));
  CHECK(std::real(dpsiM_bare[1][0][2]) == Approx(-0.0000193077));
  CHECK(std::real(dpsiM_bare[1][1][0]) == Approx(-1.3131694794));
  CHECK(std::real(dpsiM_bare[1][1][1]) == Approx(-1.1174004078));
  CHECK(std::real(dpsiM_bare[1][1][2]) == Approx(-0.8462534547));
  // lapl
  CHECK(std::real(d2psiM_bare[1][0]) == Approx(1.3313053846));
  CHECK(std::real(d2psiM_bare[1][1]) == Approx(-4.712583065));

  // zero rotation = identity matrix
  SPOSet::ValueMatrix rot_mat(orbitalsetsize, orbitalsetsize);
  rot_mat = 0;
  for (int i = 0; i < orbitalsetsize; i++)
    rot_mat[i][i] = 1;

  spo->storeParamsBeforeRotation(); // avoids coefs_copy_ nullptr segfault
  spo->applyRotation(rot_mat, false);

  // Get the data for rotated orbitals
  SPOSet::ValueMatrix psiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_rot(elec_.R.size(), orbitalsetsize);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_rot, dpsiM_rot, d2psiM_rot);

  // Compute the expected value, gradient, and laplacian by hand using the transformation above
  // Check value
  SPOSet::ValueMatrix psiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      psiM_rot_manual[i][j] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        psiM_rot_manual[i][j] += psiM_bare[i][k] * rot_mat[k][j];
    }
  auto check = checkMatrix(psiM_rot_manual, psiM_rot, true);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  // Check grad
  SPOSet::GradMatrix dpsiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      dpsiM_rot_manual[i][j][0] = 0.;
      dpsiM_rot_manual[i][j][1] = 0.;
      dpsiM_rot_manual[i][j][2] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        for (int l = 0; l < 3; l++)
          dpsiM_rot_manual[i][j][l] += dpsiM_bare[i][k][l] * rot_mat[k][j];
    }

  // No checkMatrix for tensors? Gotta do it by hand...
  double res = 0.;
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
      for (int k = 0; k < 3; k++)
        res += std::sqrt(std::norm(dpsiM_rot_manual[i][j][k] - dpsiM_rot[i][j][k]));

  CHECK(res == Approx(0.).epsilon(2e-4)); // increase threshold to accomodate mixed precision.

  // Check laplacian
  SPOSet::ValueMatrix d2psiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      d2psiM_rot_manual[i][j] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        d2psiM_rot_manual[i][j] += d2psiM_bare[i][k] * rot_mat[k][j];
    }

  check = checkMatrix(d2psiM_rot_manual, d2psiM_rot, true, 2e-4);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

} // TEST_CASE

TEST_CASE() [122/537]

qmcplusplus::TEST_CASE	(	"SoA Cartesian Tensor"	,
		""	[numerics]
	)

Definition at line 32 of file test_soa_cartesian_tensor.cpp.

References CHECK(), SoaCartesianTensor< T >::evaluateV(), and SoaCartesianTensor< T >::getcXYZ().

{
  SoaCartesianTensor<double> ct(6);

  double x = 1.3;
  double y = 1.2;
  double z = -0.5;
  ct.evaluateV(x, y, z);

  const double* XYZ = ct.getcXYZ().data(0);

  CHECK(XYZ[0] == Approx(0.282094791774));
  CHECK(XYZ[1] == Approx(0.635183265474));
  CHECK(XYZ[2] == Approx(0.586323014284));
  CHECK(XYZ[3] == Approx(-0.244301255951));
  CHECK(XYZ[4] == Approx(1.06602349055));
  CHECK(XYZ[5] == Approx(0.908327707927));
  CHECK(XYZ[6] == Approx(0.157695782626));
  CHECK(XYZ[7] == Approx(1.70437555172));
  CHECK(XYZ[8] == Approx(-0.710156479885));
  CHECK(XYZ[9] == Approx(-0.655529058355));
  CHECK(XYZ[10] == Approx(1.6397368054));
  CHECK(XYZ[11] == Approx(1.28969740543));
  CHECK(XYZ[12] == Approx(-0.0932940831475));
  CHECK(XYZ[13] == Approx(3.38451965731));
  CHECK(XYZ[14] == Approx(-1.41021652388));
  CHECK(XYZ[15] == Approx(3.12417199136));
  CHECK(XYZ[16] == Approx(-1.20160461206));
  CHECK(XYZ[17] == Approx(0.542390970723));
  CHECK(XYZ[18] == Approx(0.500668588359));
  CHECK(XYZ[19] == Approx(-2.25467692526));
  CHECK(XYZ[20] == Approx(2.41707280436));
  CHECK(XYZ[21] == Approx(1.75485528067));
  CHECK(XYZ[22] == Approx(0.0528927734576));
  CHECK(XYZ[23] == Approx(5.90305249944));
  CHECK(XYZ[24] == Approx(-2.4596052081));
  CHECK(XYZ[25] == Approx(5.02981988118));
  CHECK(XYZ[26] == Approx(-1.93454610815));
  CHECK(XYZ[27] == Approx(-0.363846924275));
  CHECK(XYZ[28] == Approx(-0.335858699331));
  CHECK(XYZ[29] == Approx(7.03459200681));
  CHECK(XYZ[30] == Approx(1.22128333452));
  CHECK(XYZ[31] == Approx(1.04062011935));
  CHECK(XYZ[32] == Approx(-5.07677948596));
  CHECK(XYZ[33] == Approx(-4.68625798704));
  CHECK(XYZ[34] == Approx(1.9526074946));
  CHECK(XYZ[35] == Approx(3.47382688598));
  CHECK(XYZ[36] == Approx(2.32807861094));
  CHECK(XYZ[37] == Approx(-0.0292375806134));
  CHECK(XYZ[38] == Approx(9.61982829963));
  CHECK(XYZ[39] == Approx(-4.00826179151));
  CHECK(XYZ[40] == Approx(7.56625548555));
  CHECK(XYZ[41] == Approx(-2.91009826367));
  CHECK(XYZ[42] == Approx(0.228053128784));
  CHECK(XYZ[43] == Approx(0.210510580416));
  CHECK(XYZ[44] == Approx(13.5641819555));
  CHECK(XYZ[45] == Approx(2.35489270061));
  CHECK(XYZ[46] == Approx(12.5207833436));
  CHECK(XYZ[47] == Approx(1.85218688514));
  CHECK(XYZ[48] == Approx(-0.905727961775));
  CHECK(XYZ[49] == Approx(-0.771744535477));
  CHECK(XYZ[50] == Approx(-9.78910512921));
  CHECK(XYZ[51] == Approx(-8.34101265448));
  CHECK(XYZ[52] == Approx(-1.44809247474));
  CHECK(XYZ[53] == Approx(-11.6655511199));
  CHECK(XYZ[54] == Approx(4.86064629996));
  CHECK(XYZ[55] == Approx(4.48675043074));
  CHECK(XYZ[56] == Approx(4.90938236205));
  CHECK(XYZ[57] == Approx(3.03706593382));
  CHECK(XYZ[58] == Approx(0.0158923005669));
  CHECK(XYZ[59] == Approx(15.0300731514));
  CHECK(XYZ[60] == Approx(-6.26253047974));
  CHECK(XYZ[61] == Approx(10.9122088466));
  CHECK(XYZ[62] == Approx(-4.19700340252));
  CHECK(XYZ[63] == Approx(-0.137042874894));
  CHECK(XYZ[64] == Approx(-0.126501115286));
  CHECK(XYZ[65] == Approx(24.0303233904));
  CHECK(XYZ[66] == Approx(4.17193114417));
  CHECK(XYZ[67] == Approx(20.4755418238));
  CHECK(XYZ[68] == Approx(3.0289263053));
  CHECK(XYZ[69] == Approx(0.61714957754));
  CHECK(XYZ[70] == Approx(0.525855261336));
  CHECK(XYZ[71] == Approx(-17.3423920977));
  CHECK(XYZ[72] == Approx(-13.6402610582));
  CHECK(XYZ[73] == Approx(0.986708699234));
  CHECK(XYZ[74] == Approx(26.2459034569));
  CHECK(XYZ[75] == Approx(-1.89857519219));
  CHECK(XYZ[76] == Approx(-1.49328080661));
  CHECK(XYZ[77] == Approx(-24.4531767752));
  CHECK(XYZ[78] == Approx(10.1888236563));
  CHECK(XYZ[79] == Approx(-22.5721631771));
  CHECK(XYZ[80] == Approx(8.68160122197));
  CHECK(XYZ[81] == Approx(-3.91877832936));
  CHECK(XYZ[82] == Approx(-3.61733384249));
  CHECK(XYZ[83] == Approx(12.1418905657));
}

TEST_CASE() [123/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerCrowd::EstimatorManagerCrowd"	,
		""	[estimators]
	)

Definition at line 32 of file test_EstimatorManagerCrowd.cpp.

References ProjectData::BATCH, CHECK(), comm, OHMMS::Controller, qmcplusplus::testing::createEstimatorManagerNewInputXML(), emi(), emn, estimators_doc, EstimatorManagerNew::getNumEstimators(), EstimatorManagerNew::getNumScalarEstimators(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ham, hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), particle_pool, pset, test_project, twf, and wavefunction_pool.

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;

  using namespace testing;
  Libxml2Document estimators_doc = createEstimatorManagerNewInputXML();
  EstimatorManagerInput emi(estimators_doc.getRoot());


  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset            = *(particle_pool.getParticleSet("e"));
  auto hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);
  auto& twf             = *(wavefunction_pool.getWaveFunction("wavefunction"));
  auto& ham             = *(hamiltonian_pool.getPrimary());

  EstimatorManagerNew emn(comm, std::move(emi), ham, pset, twf);

  CHECK(emn.getNumEstimators() == 2);
  CHECK(emn.getNumScalarEstimators() == 0);

  EstimatorManagerCrowd emc(emn);
}

TEST_CASE() [124/537]

qmcplusplus::TEST_CASE	(	"isnan"	,
		""	[numerics]
	)

Definition at line 32 of file test_math.cpp.

{
  test_isnan<float>();
  test_isnan<double>();
}

TEST_CASE() [125/537]

qmcplusplus::TEST_CASE	(	"TraceManager"	,
		""	[estimators]
	)

Definition at line 32 of file test_trace_manager.cpp.

References TraceManager::checkout_int(), TraceRequest::contribute_scalar(), OHMMS::Controller, TraceRequest::determine_stream_write(), TraceRequest::incorporate(), TraceManager::put(), TraceManager::request, TraceRequest::streaming_scalar(), and TraceManager::update_status().

{
  Communicate* c = OHMMS::Controller;

  TraceManager tm(c);

  tm.put(NULL, true, "test");

  TraceRequest req1;
  req1.contribute_scalar("scalar1", true);
  req1.streaming_scalar("scalar1");

  tm.request.incorporate(req1);

  tm.request.determine_stream_write();

  auto int_sample  = std::unique_ptr<Array<TraceInt, 1>>{tm.checkout_int<1>("scalar1")};
  (*int_sample)(0) = 2;

  tm.update_status();
}

TEST_CASE() [126/537]

qmcplusplus::TEST_CASE	(	"StdRandom save and load"	,
		""	[utilities]
	)

Definition at line 33 of file test_StdRandom.cpp.

References CHECK(), and StdRandom< T >::init().

{
  using DoubleRNG = StdRandom<double>;
  DoubleRNG rng;

  rng.init(111);

  std::vector<double> rng_doubles(100,0.0);
  for(auto& elem : rng_doubles)
    elem = rng();

  std::vector<DoubleRNG::uint_type> state;

  rng.save(state);

  CHECK(state.size() == rng.state_size());

  DoubleRNG rng2;
  rng2.init(110);
  rng2.load(state);

  CHECK(rng2() == rng());
}

TEST_CASE() [127/537]

qmcplusplus::TEST_CASE	(	"Pade functor"	,
		""	[wavefunction]
	)

Definition at line 33 of file test_pade_jastrow.cpp.

References qmcplusplus::Units::distance::A, B(), PadeFunctor< T >::B0, CHECK(), PadeFunctor< T >::evaluate(), and PadeFunctor< T >::setCusp().

{
  double A = -0.25;
  double B = 0.1;
  PadeFunctor<double> pf("test_functor");
  pf.B0 = B;
  pf.setCusp(A);

  double r = 1.2;
  double u = pf.evaluate(r);
  CHECK(u == Approx(2.232142857142857));
}

TEST_CASE() [128/537]

qmcplusplus::TEST_CASE	(	"ParallelExecutor<STD> lambda case"	,
		""	[concurrency]
	)

Definition at line 33 of file test_ParallelExecutorSTD.cpp.

References REQUIRE().

{
  int num_threads = 8;
  ParallelExecutor<Executor::STD_THREADS> test_block;
  std::atomic<int> count(0);
  test_block(
      num_threads, [](int id, std::atomic<int>& my_count) { ++my_count; }, std::ref(count));
  REQUIRE(count == 8);
}

TEST_CASE() [129/537]

qmcplusplus::TEST_CASE	(	"HamiltonianPool"	,
		""	[qmcapp]
	)

Definition at line 33 of file test_hamiltonian_pool.cpp.

References WaveFunctionPool::addFactory(), ParticleSetPool::addParticleSet(), WaveFunctionFactory::buildEmptyTWFForTesting(), OHMMS::Controller, createElectronParticleSet(), doc, HamiltonianPool::empty(), HamiltonianPool::getHamiltonian(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), okay, Libxml2Document::parseFromString(), HamiltonianPool::put(), REQUIRE(), and QMCHamiltonian::size().

{
  Communicate* c;
  c = OHMMS::Controller;

  // See src/QMCHamiltonians/tests/test_hamiltonian_factory for parsing tests
  const char* hamiltonian_xml = R"(<hamiltonian name="h0" type="generic" target="e">
         <pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
</hamiltonian>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(hamiltonian_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  ParticleSetPool pp(c);
  auto qp = createElectronParticleSet(pp.getSimulationCell());
  pp.addParticleSet(std::move(qp));

  RuntimeOptions runtime_options;
  WaveFunctionPool wfp(runtime_options, pp, c);
  wfp.addFactory(WaveFunctionFactory::buildEmptyTWFForTesting(runtime_options, "psi0"), true);

  HamiltonianPool hpool(pp, wfp, c);

  REQUIRE(hpool.empty());

  hpool.put(root);

  QMCHamiltonian* h = hpool.getHamiltonian("h0");
  REQUIRE(h != nullptr);

  // Bare kinetic energy is always added
  REQUIRE(h->size() == 2);
}

TEST_CASE() [130/537]

qmcplusplus::TEST_CASE	(	"pack scalar"	,
		""	[utilities]
	)

Definition at line 33 of file test_pooled_memory.cpp.

References PooledMemory< T_scalar, Alloc >::add(), PooledMemory< T_scalar, Alloc >::allocate(), PooledData< T >::byteSize(), PooledMemory< T_scalar, Alloc >::byteSize(), PooledMemory< T_scalar, Alloc >::Current, PooledMemory< T_scalar, Alloc >::current(), PooledMemory< T_scalar, Alloc >::data(), Timer::elapsed(), PooledMemory< T_scalar, Alloc >::get(), PooledMemory< T_scalar, Alloc >::put(), REQUIRE(), PooledData< T >::resize(), Timer::restart(), and PooledMemory< T_scalar, Alloc >::rewind().

{
  PooledMemory<double> p;
  int i0    = 1;
  long i1   = (1L << 30) + (1L << 29);
  float i2  = 0.33;
  double i3 = 0.23;
  complex<float> i4(0.23, 0.33);
  complex<double> i5(0.33, 0.23);
  std::vector<complex<double>> i6_dummy(3);
  std::vector<complex<double>> i6(3);
  i6[0] = complex<double>(0.23, 0.33);
  i6[1] = complex<double>(0.33, 0.23);
  i6[2] = complex<double>(0.56, 0.65);

  p.add(i0);
  p.add(i1);
  p.add(i2);
  p.add(i3);
  p.add(i4);
  p.add(i5);
  p.add(i6_dummy.data(), i6_dummy.data() + i6_dummy.size());
  p.add(i6.data(), i6.data() + i6.size());

  p.allocate();
  p.rewind();

  p << i0;
  p << i1;
  p << i2;
  p << i3;
  p << i4;
  p << i5;
  p.put(i6_dummy.data(), i6_dummy.data() + i6_dummy.size());
  p.put(i6.data(), i6.data() + i6.size());

  p.rewind();
  int j0             = i0;
  i0                 = 0;
  long j1            = i1;
  i1                 = 0;
  float j2           = i2;
  i2                 = 0;
  double j3          = i3;
  i3                 = 0;
  complex<float> j4  = i4;
  i4                 = 0;
  complex<double> j5 = i5;
  i5                 = 0;
  std::vector<complex<double>> j6(i6);
  i6[0] = 0;
  i6[1] = 0;
  i6[2] = 0;
  p >> i0;
  p >> i1;
  p >> i2;
  p >> i3;
  p >> i4;
  p >> i5;

  p.get(i6_dummy.data(), i6_dummy.data() + i6_dummy.size());
  bool not_aligned = (((size_t)p.data()) + p.current()) & (QMC_SIMD_ALIGNMENT - 1);
  REQUIRE(!not_aligned);

  p.get(i6.data(), i6.data() + i6.size());

  REQUIRE(i0 == j0);
  REQUIRE(i1 == j1);
  REQUIRE(i2 == j2);
  REQUIRE(i3 == j3);
  REQUIRE(i4 == j4);
  REQUIRE(i5 == j5);
  REQUIRE(i6[0] == i6[0]);
  REQUIRE(i6[1] == i6[1]);
  REQUIRE(i6[2] == i6[2]);

#ifdef CHECK_ALLOCATION_PERF
  // up to 512 MB.
  for (size_t size_scale = 15; size_scale < 30; size_scale++)
  {
    const size_t size = (1 << size_scale) + 17 * 8;
    {
      PooledMemory<double> pm_walker;
      pm_walker.Current = size;
      Timer PoolTimer;
      pm_walker.allocate();
      std::cout << "PooledMemory Allocate " << pm_walker.byteSize() << " bytes Time " << PoolTimer.elapsed()
                << std::endl;
      PoolTimer.restart();
      PooledMemory<double> pm_walker_copy(pm_walker);
      std::cout << "PooledMemory Copy Time " << PoolTimer.elapsed() << std::endl;
    }

    {
      PooledData<double> pd_walker;
      Timer PoolTimer;
      pd_walker.resize(size / 8);
      std::cout << "PooledData Allocate " << pd_walker.byteSize() << " bytes Time " << PoolTimer.elapsed() << std::endl;
      PoolTimer.restart();
      PooledData<double> pd_walker_copy(pd_walker);
      std::cout << "PooledData Copy Time " << PoolTimer.elapsed() << std::endl;
    }

    std::cout << std::endl;
  }
#endif
}

TEST_CASE() [131/537]

qmcplusplus::TEST_CASE	(	"Chiesa Force BCC H Ewald3D"	,
		""	[hamiltonian]
	)

Definition at line 33 of file test_force_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, LRCoulombSingleton::CoulombDerivHandler, LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), ForceChiesaPBCAA::evaluate(), ForceBase::getForces(), ForceBase::getForcesIonIon(), ParticleSet::getSpeciesSet(), ForceChiesaPBCAA::InitMatrix(), lattice, ParticleSet::R, ParticleSet::resetGroups(), ForceBase::setAddIonIon(), ParticleSet::setName(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.77945227);
  lattice.LR_dim_cutoff = 40;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.6, 1.6, 1.88972614};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();


  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.5, 0.0, 0.0};
  elec.R[1]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();

  ParticleSetPool ptcl = ParticleSetPool(c);

  ions.resetGroups();

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();

  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);
  LRCoulombSingleton::CoulombDerivHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombDerivHandler->initBreakup(ions);

  ForceChiesaPBCAA force(ions, elec);
  force.setAddIonIon(false);
  force.InitMatrix();

  elec.update();
  force.evaluate(elec);

  //Ion-Ion forces are validated against Quantum Espresso's ewald method:
  CHECK(force.getForcesIonIon()[0][0] == Approx(-0.0228366));
  CHECK(force.getForcesIonIon()[0][1] == Approx(-0.0228366));
  CHECK(force.getForcesIonIon()[0][2] == Approx(0.0000000));
  CHECK(force.getForcesIonIon()[1][0] == Approx(0.0228366));
  CHECK(force.getForcesIonIon()[1][1] == Approx(0.0228366));
  CHECK(force.getForcesIonIon()[1][2] == Approx(0.0000000));

  //Electron-Ion forces are unvalidated externally:
  CHECK(force.getForces()[0][0] == Approx(3.959178977));
  CHECK(force.getForces()[0][1] == Approx(3.959178977));
  CHECK(force.getForces()[0][2] == Approx(0.000000000));
  CHECK(force.getForces()[1][0] == Approx(-0.078308730));
  CHECK(force.getForces()[1][1] == Approx(-0.078308730));
  CHECK(force.getForces()[1][2] == Approx(0.000000000));

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
  LRCoulombSingleton::CoulombDerivHandler.reset(nullptr);
}

TEST_CASE() [132/537]

qmcplusplus::TEST_CASE	(	"Einspline SPO from HDF NiO a16 97 electrons"	,
		""	[wavefunction]
	)

Definition at line 33 of file test_einset_NiO_a16.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), EinsplineSetBuilder::createSPOSetFromXML(), Vector< T, Alloc >::device_data(), QMCTraits::DIM_VGL, doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), imag(), ispecies, Lattice, lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), Array< T, D, ALLOC >::resize(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and Vector< T, Alloc >::updateTo().

{
  Communicate* c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  lattice.R = {3.94055, 3.94055, 7.8811, 3.94055, 3.94055, -7.8811, -7.8811, 7.8811, 0};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({8, 8});
  ions_.R[0]  = {0.75, 0.25, 0};
  ions_.R[1]  = {0.75, 0.25, 0.5};
  ions_.R[2]  = {0.75, 0.75, 0.25};
  ions_.R[3]  = {0.75, 0.75, 0.75};
  ions_.R[4]  = {0.25, 0.75, 0};
  ions_.R[5]  = {0.25, 0.25, 0.25};
  ions_.R[6]  = {0.25, 0.75, 0.5};
  ions_.R[7]  = {0.25, 0.25, 0.75};
  ions_.R[8]  = {0, 0, 0};
  ions_.R[9]  = {0, 0, 0.5};
  ions_.R[10] = {0, 0.5, 0.25};
  ions_.R[11] = {0, 0.5, 0.75};
  ions_.R[12] = {0.5, 0.5, 0};
  ions_.R[13] = {0.5, 0, 0.25};
  ions_.R[14] = {0.5, 0.5, 0.5};
  ions_.R[15] = {0.5, 0, 0.75};

  // convert to cartesian
  ions_.R.setUnit(PosUnit::Lattice);
  ions_.convert2Cart(ions_.R);

  // printout coordinates
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  int Oidx             = ispecies.addSpecies("O");
  int Niidx            = ispecies.addSpecies("Ni");
  ions_.print(app_log());

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({97});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 0.0};
  elec_.R[2] = {0.0, 1.1, 0.0};
  elec_.R[3] = {0.0, 1.2, 0.0};
  elec_.R[4] = {0.0, 1.3, 0.0};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  //diamondC_2x1x1
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="NiO-fcc-supertwist111-supershift000-S4.h5" tilematrix="1 0 0 0 1 1 0 2 -2" twistnum="0" source="ion" meshfactor="1.0" precision="float" size="97" gpu="omptarget"/>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr ein1 = xmlFirstElementChild(root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  // for vgl
  SPOSet::ValueMatrix psiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::GradMatrix dpsiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), spo->getOrbitalSetSize());
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

#if !defined(QMC_COMPLEX)
  // real part
  // due to the different ordering of bands skip the tests on CUDA+Real builds
  // checking evaluations, reference values are not independently generated.
  // value
  CHECK(std::real(psiM[1][0]) == Approx(-2.6693785191));
  CHECK(std::real(psiM[1][1]) == Approx(-2.669519186));
  // grad
  CHECK(std::real(dpsiM[1][0][0]) == Approx(-0.0002679008));
  CHECK(std::real(dpsiM[1][0][1]) == Approx(7.622625351));
  CHECK(std::real(dpsiM[1][0][2]) == Approx(-0.0003001692));
  CHECK(std::real(dpsiM[1][1][0]) == Approx(-0.0002825252));
  CHECK(std::real(dpsiM[1][1][1]) == Approx(7.6229834557));
  CHECK(std::real(dpsiM[1][1][2]) == Approx(-0.0002339484));
  // lapl
  CHECK(std::real(d2psiM[1][0]) == Approx(-2.6130394936).epsilon(0.0001));
  CHECK(std::real(d2psiM[1][1]) == Approx(-2.6067698002).epsilon(0.0001));
#endif

#if defined(QMC_COMPLEX)
  // imaginary part
  // value
  CHECK(std::imag(psiM[1][0]) == Approx(2.6693942547));
  CHECK(std::imag(psiM[1][1]) == Approx(-2.6693785191));
  // grad
  CHECK(std::imag(dpsiM[1][0][0]) == Approx(-0.000179037));
  CHECK(std::imag(dpsiM[1][0][1]) == Approx(-7.6221408844));
  CHECK(std::imag(dpsiM[1][0][2]) == Approx(-0.0000232533));
  CHECK(std::imag(dpsiM[1][1][0]) == Approx(-0.0002679008));
  CHECK(std::imag(dpsiM[1][1][1]) == Approx(7.622625351));
  CHECK(std::imag(dpsiM[1][1][2]) == Approx(-0.0003001692));
  // lapl
  CHECK(std::imag(d2psiM[1][0]) == Approx(2.6158618927).epsilon(0.0001));
  CHECK(std::imag(d2psiM[1][1]) == Approx(-2.6130394936).epsilon(0.0001));
#endif

  // test batched interfaces

  ParticleSet elec_2(elec_);
  // interchange positions
  elec_2.R[0] = elec_.R[1];
  elec_2.R[1] = elec_.R[0];
  RefVectorWithLeader<ParticleSet> p_list(elec_);
  p_list.push_back(elec_);
  p_list.push_back(elec_2);

  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo);
  spo_list.push_back(*spo);
  spo_list.push_back(*spo_2);

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec_.createResource(pset_res);
  spo->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

  SPOSet::ValueVector psi(spo->getOrbitalSetSize());
  SPOSet::GradVector dpsi(spo->getOrbitalSetSize());
  SPOSet::ValueVector d2psi(spo->getOrbitalSetSize());
  SPOSet::ValueVector psi_2(spo->getOrbitalSetSize());
  SPOSet::GradVector dpsi_2(spo->getOrbitalSetSize());
  SPOSet::ValueVector d2psi_2(spo->getOrbitalSetSize());

  RefVector<SPOSet::ValueVector> psi_v_list;
  RefVector<SPOSet::GradVector> dpsi_v_list;
  RefVector<SPOSet::ValueVector> d2psi_v_list;

  psi_v_list.push_back(psi);
  psi_v_list.push_back(psi_2);
  dpsi_v_list.push_back(dpsi);
  dpsi_v_list.push_back(dpsi_2);
  d2psi_v_list.push_back(d2psi);
  d2psi_v_list.push_back(d2psi_2);

  spo->mw_evaluateVGL(spo_list, p_list, 0, psi_v_list, dpsi_v_list, d2psi_v_list);
#if !defined(QMC_COMPLEX)
  // real part
  // due to the different ordering of bands skip the tests on CUDA+Real builds
  // checking evaluations, reference values are not independently generated.
  // value
  CHECK(std::real(psi_v_list[1].get()[0]) == Approx(-2.6693785191));
  CHECK(std::real(psi_v_list[1].get()[1]) == Approx(-2.669519186));
  // grad
  CHECK(std::real(dpsi_v_list[1].get()[0][0]) == Approx(-0.0002679008));
  CHECK(std::real(dpsi_v_list[1].get()[0][1]) == Approx(7.622625351));
  CHECK(std::real(dpsi_v_list[1].get()[0][2]) == Approx(-0.0003001692));
  CHECK(std::real(dpsi_v_list[1].get()[1][0]) == Approx(-0.0002825252));
  CHECK(std::real(dpsi_v_list[1].get()[1][1]) == Approx(7.6229834557));
  CHECK(std::real(dpsi_v_list[1].get()[1][2]) == Approx(-0.0002339484));
  // lapl
  CHECK(std::real(d2psi_v_list[1].get()[0]) == Approx(-2.6130394936).epsilon(0.0001));
  CHECK(std::real(d2psi_v_list[1].get()[1]) == Approx(-2.6067698002).epsilon(0.0001));
#endif

#if defined(QMC_COMPLEX)
  // imaginary part
  // value
  CHECK(std::imag(psi_v_list[1].get()[0]) == Approx(2.6693942547));
  CHECK(std::imag(psi_v_list[1].get()[1]) == Approx(-2.6693785191));
  // grad
  CHECK(std::imag(dpsi_v_list[1].get()[0][0]) == Approx(-0.000179037));
  CHECK(std::imag(dpsi_v_list[1].get()[0][1]) == Approx(-7.6221408844));
  CHECK(std::imag(dpsi_v_list[1].get()[0][2]) == Approx(-0.0000232533));
  CHECK(std::imag(dpsi_v_list[1].get()[1][0]) == Approx(-0.0002679008));
  CHECK(std::imag(dpsi_v_list[1].get()[1][1]) == Approx(7.622625351));
  CHECK(std::imag(dpsi_v_list[1].get()[1][2]) == Approx(-0.0003001692));
  // lapl
  CHECK(std::imag(d2psi_v_list[1].get()[0]) == Approx(2.6158618927).epsilon(0.0001));
  CHECK(std::imag(d2psi_v_list[1].get()[1]) == Approx(-2.6130394936).epsilon(0.0001));
#endif

  const size_t nw = 2;
  std::vector<SPOSet::ValueType> ratio_v(nw);
  std::vector<SPOSet::GradType> grads_v(nw);

  Vector<SPOSet::ValueType, OffloadPinnedAllocator<SPOSet::ValueType>> inv_row(5);
  inv_row[0] = 0.1;
  inv_row[1] = 0.2;
  inv_row[2] = 0.3;
  inv_row[3] = 0.4;
  inv_row[4] = 0.5;
  inv_row.updateTo();

  std::vector<const SPOSet::ValueType*> inv_row_ptr(nw, inv_row.device_data());

  SPOSet::OffloadMWVGLArray phi_vgl_v;
  phi_vgl_v.resize(QMCTraits::DIM_VGL, nw, 5);
  spo->mw_evaluateVGLandDetRatioGrads(spo_list, p_list, 0, inv_row_ptr, phi_vgl_v, ratio_v, grads_v);
  phi_vgl_v.updateFrom();
#if !defined(QMC_COMPLEX)
  CHECK(std::real(ratio_v[0]) == Approx(-0.4838374162));
  CHECK(std::real(grads_v[0][0]) == Approx(-24.6573209338));
  CHECK(std::real(grads_v[0][1]) == Approx(24.6573187288));
  CHECK(std::real(grads_v[0][2]) == Approx(-0.0000002709));
  CHECK(std::real(phi_vgl_v(0, 0, 0)) == Approx(-1.6125482321));
  CHECK(std::real(ratio_v[1]) == Approx(-2.4885484445));
  CHECK(std::real(grads_v[1][0]) == Approx(-0.6732621026));
  CHECK(std::real(grads_v[1][1]) == Approx(-2.6037152796));
  CHECK(std::real(grads_v[1][2]) == Approx(-0.0001673779));
  CHECK(std::real(phi_vgl_v(0, 1, 0)) == Approx(-2.6693785191));
#else
  CHECK(std::imag(ratio_v[0]) == Approx(0.0005530113));
  CHECK(std::imag(grads_v[0][0]) == Approx(-0.000357729));
  CHECK(std::imag(grads_v[0][1]) == Approx(-0.0005462062));
  CHECK(std::imag(grads_v[0][2]) == Approx(0.0004516766));
  CHECK(std::imag(phi_vgl_v(0, 0, 0)) == Approx(1.6124026775));
  CHECK(std::imag(ratio_v[1]) == Approx(0.0009635784));
  CHECK(std::imag(grads_v[1][0]) == Approx(0.0001453869));
  CHECK(std::imag(grads_v[1][1]) == Approx(-0.0000331457));
  CHECK(std::imag(grads_v[1][2]) == Approx(0.0000295465));
  CHECK(std::imag(phi_vgl_v(0, 1, 0)) == Approx(2.6693942547));
#endif
}

TEST_CASE() [133/537]

qmcplusplus::TEST_CASE	(	"lattice gaussian"	,
		""	[wavefunction]
	)

Definition at line 34 of file test_lattice_gaussian.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), app_log(), LatticeGaussianProductBuilder::buildComponent(), CHECK(), OHMMS::Controller, doc, Dot(), exp(), Libxml2Document::getRoot(), lattice, log(), okay, Libxml2Document::parseFromString(), LatticeParser::put(), and REQUIRE().

{
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  // initialize simulationcell for kvectors
  const char* xmltext = R"(<tmp>
  <simulationcell>
     <parameter name="lattice" units="bohr">
              6.00000000        0.00000000        0.00000000
              0.00000000        6.00000000        0.00000000
              0.00000000        0.00000000        6.00000000
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
     <parameter name="LR_dim_cutoff"> 15 </parameter>
  </simulationcell>
</tmp>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(xmltext);
  REQUIRE(okay);

  // read lattice
  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);

  LatticeParser lp(lattice);
  lp.put(part1);
  lattice.print(app_log(), 0);
  const SimulationCell simulation_cell(lattice);
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);

  ions.setName("ion");
  ions.create({2});
  ions.R[0] = {0.0, 0.0, 0.0};
  ions.R[1] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  elec.create({2, 0});
  elec.R[0] = {-0.28, 0.0225, -2.709};
  elec.R[1] = {-1.08389, 1.9679, -0.0128914};
  std::map<string, const std::unique_ptr<ParticleSet>> pp;
  pp.emplace(ions_ptr->getName(), std::move(ions_ptr));
  pp.emplace(elec_ptr->getName(), std::move(elec_ptr));

  SpeciesSet& tspecies         = elec.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;

  // initialize SK
  elec.createSK();

  const char* particles = R"(<tmp>
  <ionwf name="ionwf" source="ion" width="0.5 0.5"/>
</tmp>
)";
  okay                  = doc.parseFromString(particles);
  REQUIRE(okay);

  root = doc.getRoot();

  xmlNodePtr jas1 = xmlFirstElementChild(root);

  LatticeGaussianProductBuilder jastrow(c, elec, pp);
  auto LGP_uptr = jastrow.buildComponent(jas1);
  auto LGP      = dynamic_cast<LatticeGaussianProduct*>(LGP_uptr.get());
  double width  = 0.5;
  double alpha  = 1. / (2 * width * width);
  // check initialization. Nope, cannot access Psi.Z
  for (int i = 0; i < 2; i++)
  {
    CHECK(LGP->ParticleAlpha[i] == Approx(alpha));
  }

  // update all distance tables
  ions.update();
  elec.update();

  LogValue logpsi = LGP->evaluateLog(elec, elec.G, elec.L);
  // check answer
  RealType r2  = Dot(elec.R, elec.R);
  double wfval = std::exp(-alpha * r2);
  CHECK(logpsi == ComplexApprox(std::log(wfval)));
}

TEST_CASE() [134/537]

qmcplusplus::TEST_CASE	(	"QMCHamiltonian::flex_evaluate"	,
		""	[hamiltonian]
	)

Definition at line 34 of file test_QMCHamiltonian.cpp.

References comm, OHMMS::Controller, hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), particle_pool, twf, and wavefunction_pool.

{
  RuntimeOptions runtime_options;
  Communicate* comm;
  comm = OHMMS::Controller;

  auto particle_pool     = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool = MinimalWaveFunctionPool::make_diamondC_1x1x1(runtime_options, comm, particle_pool);
  auto hamiltonian_pool  = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);

  TrialWaveFunction twf(runtime_options);

  std::vector<QMCHamiltonian> hamiltonians;
  //hamiltonians.emplace_back(*(hamiltonian_pool.getPrimary()));
  //hamiltonians.emplace_back(*(hamiltonian_pool.getPrimary()));

  std::vector<ParticleSet> elecs;
  elecs.emplace_back(*(particle_pool.getParticleSet("e")));
  elecs.emplace_back(*(particle_pool.getParticleSet("e")));

  // TODO: finish initializing the elecs.
  //std::vector<QMCHamiltonian::RealType> local_energies(QMCHamiltonian::flex_evaluate(makeRefVector<QMCHamiltonian>(hamiltonians), makeRefVector<ParticleSet>(elecs)));

  //TODO: Would be nice to check some values but I think the system needs a little more setup
}

TEST_CASE() [135/537]

qmcplusplus::TEST_CASE	(	"Fixed node branch"	,
		""	[drivers][walker_control]
	)

Definition at line 34 of file test_fixed_node_branch.cpp.

References SimpleFixedNodeBranch::advanceQMCCounter(), SimpleFixedNodeBranch::B_COUNTER, CHECK(), OHMMS::Controller, SimpleFixedNodeBranch::getEstimatorManager(), SimpleFixedNodeBranch::getTau(), SimpleFixedNodeBranch::iParam, REQUIRE(), and SimpleFixedNodeBranch::setEstimatorManager().

{
  Communicate* c = OHMMS::Controller;

  auto emb_uptr = std::make_unique<EstimatorManagerBase>(c);
  auto emb      = emb_uptr.get();

  double tau = 0.5;
  int nideal = 1;
  SimpleFixedNodeBranch fnb(tau, nideal);

  fnb.setEstimatorManager(std::move(emb_uptr));
  REQUIRE(fnb.getEstimatorManager() == emb);

  CHECK(fnb.getTau() == Approx(tau));

  fnb.advanceQMCCounter();
  REQUIRE(fnb.iParam[SimpleFixedNodeBranch::B_COUNTER] == 0);

  // default is classic cutoff scheme
  //fnb.setBranchCutoff();
}

TEST_CASE() [136/537]

qmcplusplus::TEST_CASE	(	"ObservableHelper::set_dimensions"	,
		""	[hamiltonian]
	)

Definition at line 34 of file test_ObservableHelper.cpp.

References CHECK(), dims, ObservableHelper::lower_bound, oh, and ObservableHelper::set_dimensions().

{
  ObservableHelper oh{hdf_path{"u"}};

  std::vector<int> dims = {10, 10};
  oh.set_dimensions(dims, 1);

  CHECK(oh.lower_bound == 1);
}

TEST_CASE() [137/537]

qmcplusplus::TEST_CASE	(	"Hybridrep SPO from HDF diamond_1x1x1"	,
		""	[wavefunction]
	)

Definition at line 34 of file test_hybridrep.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), CHECKED_ELSE(), checkMatrix(), OHMMS::Controller, ParticleSet::create(), EinsplineSetBuilder::createSPOSetFromXML(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  // diamondC_1x1x1
  lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0]              = {0.0, 0.0, 0.0};
  ions_.R[1]              = {1.68658058, 1.68658058, 1.68658058};
  SpeciesSet& ion_species = ions_.getSpeciesSet();
  int C_Idx               = ion_species.addSpecies("C");
  int C_chargeIdx         = ion_species.addAttribute("charge");
  int cutoffIdx           = ion_species.addAttribute("cutoff_radius");
  int lmaxIdx             = ion_species.addAttribute("lmax");

  ion_species(C_chargeIdx, C_Idx) = 4;
  ion_species(cutoffIdx, C_Idx)   = 0.9;
  ion_species(lmaxIdx, C_Idx)     = 3;

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({3});
  elec_.R[0]                 = {0.4, 0.0, 0.0};
  elec_.R[1]                 = {0.0, 1.0, 0.0};
  elec_.R[2]                 = {0.0, 0.5, 0.5};
  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  //diamondC_1x1x1
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float" size="4" hybridrep="yes"/>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr ein1 = xmlFirstElementChild(root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  ions_.update();
  elec_.update();

  /* for vgl
   * In DiracDeterminant, these psiM, dpsiM, and d2psiM 
   * are always sized to elec_.R.size() x elec_.R.size()
   * Using the same sizes for these. This tests the case 
   * that spo->OrbitalSetSize > elec_.R.size()
   */
  SPOSet::ValueMatrix psiM(elec_.R.size(), elec_.R.size());
  SPOSet::GradMatrix dpsiM(elec_.R.size(), elec_.R.size());
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), elec_.R.size());
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

  // due to the different ordering of bands skip the tests on CUDA+Real builds
  // checking evaluations, reference values are not independently generated.
  // electron 0
  // value
  CHECK(std::real(psiM[0][0]) == Approx(-0.6594096422));
  CHECK(std::real(psiM[0][1]) == Approx(-1.3352056742));
  // grad
  CHECK(std::real(dpsiM[0][0][0]) == Approx(-0.8762991428));
  CHECK(std::real(dpsiM[0][0][1]) == Approx(0.0000000044));
  CHECK(std::real(dpsiM[0][0][2]) == Approx(0.0000000044));
  CHECK(std::real(dpsiM[0][1][0]) == Approx(-0.8603816628));
  CHECK(std::real(dpsiM[0][1][1]) == Approx(4.3501935005));
  CHECK(std::real(dpsiM[0][1][2]) == Approx(-0.6386129856));
  // lapl
  CHECK(std::real(d2psiM[0][0]) == Approx(-4.1090884209));
  CHECK(std::real(d2psiM[0][1]) == Approx(22.3851032257).epsilon(3e-5));

  // electron 1
  // value
  CHECK(std::real(psiM[1][0]) == Approx(-0.8886948824));
  CHECK(std::real(psiM[1][1]) == Approx(1.4194120169));
  // grad
  CHECK(std::real(dpsiM[1][0][0]) == Approx(-0.0000183403));
  CHECK(std::real(dpsiM[1][0][1]) == Approx(0.1655139178));
  CHECK(std::real(dpsiM[1][0][2]) == Approx(-0.0000193077));
  CHECK(std::real(dpsiM[1][1][0]) == Approx(-1.3131694794));
  CHECK(std::real(dpsiM[1][1][1]) == Approx(-1.1174004078));
  CHECK(std::real(dpsiM[1][1][2]) == Approx(-0.8462534547));
  // lapl
  CHECK(std::real(d2psiM[1][0]) == Approx(1.3313053846));
  CHECK(std::real(d2psiM[1][1]) == Approx(-4.712583065));

  // electron 2
  // value
  CHECK(std::real(psiM[2][0]) == Approx(-0.8694150782));
  CHECK(std::real(psiM[2][1]) == Approx(0.780789871));
  // grad
  CHECK(std::real(dpsiM[2][0][0]) == Approx(-0.0602699547));
  CHECK(std::real(dpsiM[2][0][1]) == Approx(-0.2770632381));
  CHECK(std::real(dpsiM[2][0][2]) == Approx(-0.2770632488));
  CHECK(std::real(dpsiM[2][1][0]) == Approx(-1.5982062406));
  CHECK(std::real(dpsiM[2][1][1]) == Approx(1.0020672904));
  CHECK(std::real(dpsiM[2][1][2]) == Approx(-1.9794520201));
  // lapl
  CHECK(std::real(d2psiM[2][0]) == Approx(1.1232769428).epsilon(1e-4));
  CHECK(std::real(d2psiM[2][1]) == Approx(-4.9779265738).epsilon(3e-5));

  //Let's also add test for orbital optimzation
  if (spo->isRotationSupported())
  {
    SPOSet::ValueMatrix psiM(elec_.R.size(), spo->getOrbitalSetSize());
    SPOSet::GradMatrix dpsiM(elec_.R.size(), spo->getOrbitalSetSize());
    SPOSet::ValueMatrix d2psiM(elec_.R.size(), spo->getOrbitalSetSize());
    spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

    SPOSet::ValueVector row0{0.56752158, -0.3152607, 0.03525207, -0.75979421};
    SPOSet::ValueVector row1{0.21452916, 0.75299027, -0.59552084, -0.17982718};
    SPOSet::ValueVector row2{0.24049122, 0.55674778, 0.79497536, -0.01449368};
    SPOSet::ValueVector row3{0.75766778, -0.1537799, -0.11011992, 0.62463179};
    SPOSet::ValueMatrix rot_mat(4, 4);
    for (int iorb = 0; iorb < 4; iorb++)
    {
      rot_mat[0][iorb] = row0[iorb];
      rot_mat[1][iorb] = row1[iorb];
      rot_mat[2][iorb] = row2[iorb];
      rot_mat[3][iorb] = row3[iorb];
    }
    SPOSet::ValueMatrix psiM_rot_manual(elec_.R.size(), spo->size());
    for (int i = 0; i < elec_.R.size(); i++)
      for (int j = 0; j < spo->size(); j++)
      {
        psiM_rot_manual[i][j] = 0.0;
        for (int k = 0; k < spo->size(); k++)
          psiM_rot_manual[i][j] += psiM[i][k] * rot_mat[k][j];
      }

    spo->storeParamsBeforeRotation();
    spo->applyRotation(rot_mat, false);
    spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);
    auto check = checkMatrix(psiM_rot_manual, psiM, true);
    CHECKED_ELSE(check.result) { FAIL(check.result_message); }
  }
}

TEST_CASE() [138/537]

qmcplusplus::TEST_CASE	(	"walker"	,
		""	[particle]
	)

Definition at line 34 of file test_walker.cpp.

References CHECK(), Walker< t_traits, p_traits >::R, and REQUIRE().

{
  MCPWalker w(1);
  REQUIRE(w.R.size() == 1);
  w.R[0] = 1.0;

  CHECK(w.R[0][0] == Approx(1.0));
}

TEST_CASE() [139/537]

qmcplusplus::TEST_CASE	(	"FairDivideLow_one"	,
		""	[utilities]
	)

Definition at line 34 of file test_partition.cpp.

References FairDivideLow(), and REQUIRE().

{
  std::vector<int> out;
  FairDivideLow(1, 1, out);
  REQUIRE(out.size() == 2);
  REQUIRE(out[0] == 0);
  REQUIRE(out[1] == 1);
}

TEST_CASE() [140/537]

qmcplusplus::TEST_CASE	(	"ParallelExecutor<OPENMP> lambda case"	,
		""	[concurrency]
	)

Definition at line 35 of file test_ParallelExecutorOPENMP.cpp.

References omp_get_max_threads(), and REQUIRE().

{
  const int num_threads = omp_get_max_threads();
  std::cout << "omp_get_max_threads() == " << num_threads << '\n';
  ParallelExecutor<Executor::OPENMP> test_block;
  int count(0);
  test_block(
      num_threads,
      [](int id, int& c) {
#pragma omp atomic update
        c++;
      },
      std::ref(count));
  REQUIRE(count == num_threads);
}

TEST_CASE() [141/537]

qmcplusplus::TEST_CASE	(	"RandomNumberControl no random in xml"	,
		""	[ohmmsapp]
	)

Definition at line 35 of file test_rng_control.cpp.

References doc, Libxml2Document::getXPathContext(), RandomNumberControl::initialize(), okay, Libxml2Document::parseFromString(), and REQUIRE().

{
  const char* xml_input = R"(<tmp></tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(xml_input);
  REQUIRE(okay);

  RandomNumberControl rnc;

  xmlXPathContextPtr context = doc.getXPathContext();
  rnc.initialize(context);
}

TEST_CASE() [142/537]

qmcplusplus::TEST_CASE	(	"TwoBodyJastrow one species and two variables"	,
		""	[wavefunction]
	)

Definition at line 35 of file test_J2_derivatives.cpp.

References TwoBodyJastrow< FT >::addFunc(), CHECK(), TwoBodyJastrow< FT >::checkOutVariables(), ParticleSet::create(), VariableSet::insertFrom(), ParticleSet::setName(), and VariableSet::size_of_active().

{
  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({1, 1});
  TwoBodyJastrow<FakeJasFunctor> jorb("J2_fake", elec, false);

  auto j2_uptr = std::make_unique<FakeJasFunctor>("test_fake");
  auto& j2     = *j2_uptr;
  j2.myVars.insert("opt1", 1.0);
  j2.myVars.insert("opt2", 2.0);
  // update num_active_vars
  j2.myVars.resetIndex();
  jorb.addFunc(0, 0, std::move(j2_uptr));

  opt_variables_type global_active;
  global_active.insertFrom(j2.myVars);

  jorb.checkOutVariables(global_active);

  CHECK(global_active.size_of_active() == 2);
}

TEST_CASE() [143/537]

qmcplusplus::TEST_CASE	(	"Bare Force"	,
		""	[hamiltonian]
	)

Definition at line 35 of file test_force.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), OHMMS::Controller, ParticleSet::create(), BareForce::evaluate(), ForceBase::getForces(), ParticleSet::getSpeciesSet(), ParticleSet::R, ParticleSet::resetGroups(), ForceBase::setAddIonIon(), ParticleSet::setName(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  elec.create({2});
  elec.R[0]            = {0.0, 1.0, 0.0};
  elec.R[1]            = {0.4, 0.3, 0.0};
  SpeciesSet& tspecies = elec.getSpeciesSet();
  int upIdx            = tspecies.addSpecies("u");
  //int chargeIdx = tspecies.addAttribute("charge");
  int massIdx                 = tspecies.addAttribute("mass");
  int eChargeIdx              = tspecies.addAttribute("charge");
  tspecies(eChargeIdx, upIdx) = -1.0;
  tspecies(massIdx, upIdx)    = 1.0;


  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();

  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;

  ions.resetGroups();
  // Must update ions first in SoA so ions.coordinates_ is valid
  ions.update();

  elec.addTable(ions);
  elec.update();

  BareForce force(ions, elec);
  force.setAddIonIon(false);

  force.evaluate(elec);

  //std::cout << " Force = " << force.getForces() << std::endl;
  CHECK(force.getForces()[0][0] == Approx(3.2));
  CHECK(force.getForces()[0][1] == Approx(3.4));
  CHECK(force.getForces()[0][2] == Approx(0.0));
}

TEST_CASE() [144/537]

qmcplusplus::TEST_CASE	(	"gaussian random array length 1"	,
		""	[particle_base]
	)

Definition at line 35 of file test_random_seq.cpp.

References assignGaussRand(), and CHECK().

{
  FakeRandom rg;
  std::vector<double> a(2);
  assignGaussRand(a.data(), 1, rg);

  // assuming RNG input is 0.5
  CHECK(a[0] == Approx(-1.1774100224305424));
  CHECK(a[1] == Approx(0.0)); // ensure no overflow
}

TEST_CASE() [145/537]

qmcplusplus::TEST_CASE	(	"DiracMatrix_identity"	,
		""	[wavefunction][fermion]
	)

Definition at line 36 of file test_DiracMatrix.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), fillIdentityMatrix(), DiracMatrix< T_FP >::invert_transpose(), qmcplusplus::Units::distance::m, and Matrix< T, Alloc >::resize().

{
  DiracMatrix<ValueType> dm;

  Matrix<ValueType> m, m_invT;
  LogValue log_value;
  m.resize(3, 3);
  m_invT.resize(3, 3);

  fillIdentityMatrix(m);

  dm.invert_transpose(m, m_invT, log_value);
  CHECK(log_value == LogComplexApprox(0.0));

  Matrix<ValueType> eye;
  eye.resize(3, 3);
  fillIdentityMatrix(eye);

  CheckMatrixResult check_matrix_result = checkMatrix(m_invT, eye);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [146/537]

qmcplusplus::TEST_CASE	(	"Bare Kinetic Energy"	,
		""	[hamiltonian]
	)

Definition at line 36 of file test_bare_kinetic.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), ParticleSet::create(), doc, BareKineticEnergy::evaluate(), ParticleSet::G, Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::L, okay, Libxml2Document::parseFromString(), BareKineticEnergy::put(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), and ParticleSet::update().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  elec.create({2});
  elec.R[0]                = {0.0, 1.0, 0.0};
  elec.R[1]                = {1.0, 1.0, 0.0};
  SpeciesSet& tspecies     = elec.getSpeciesSet();
  int upIdx                = tspecies.addSpecies("u");
  int massIdx              = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx) = 1.0;

  elec.addTable(ions);
  elec.update();

  const char* particles = R"(<tmp></tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr h1 = xmlFirstElementChild(root);

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  BareKineticEnergy bare_ke(elec, psi);
  bare_ke.put(h1);

  elec.L[0] = 1.0;
  elec.L[1] = 0.0;
  double v  = bare_ke.evaluate(elec);
  REQUIRE(v == -0.5);

  elec.L[0]    = 0.0;
  elec.L[1]    = 0.0;
  elec.G[0][0] = 1.0;
  elec.G[0][1] = 0.0;
  elec.G[0][2] = 0.0;
  elec.G[1][0] = 0.0;
  elec.G[1][1] = 0.0;
  elec.G[1][2] = 0.0;
  v            = bare_ke.evaluate(elec);
  REQUIRE(v == -0.5);
}

TEST_CASE() [147/537]

qmcplusplus::TEST_CASE	(	"ModernStringUtils_split"	,
		""	[utilities]
	)

Definition at line 36 of file test_ModernStringUtils.cpp.

References CHECK(), qmcplusplus::modernstrutil::split(), and split().

{
  using modernstrutil::split;

  std::string nothing;
  auto no_tokens = split(nothing, " ");
  CHECK(no_tokens.empty());
  no_tokens = split(nothing, "");
  CHECK(no_tokens.empty());

  std::string white_space{"             "};
  auto tokens = split(white_space, ".");
  CHECK(tokens.size() == 1);
  CHECK(tokens[0] == "             ");

  tokens = split(white_space, " ");
  CHECK(tokens.empty());

  std::string test_line{"hi there 101, random line"};
  tokens = split(test_line, " ");
  CHECK(tokens[0].size() == 2);
  CHECK(tokens[4].size() == 4);
  CHECK(tokens[3] == "random");

  tokens = split(test_line, "");
  CHECK(tokens.size() == 1);

  tokens = split(test_line, ";");
  CHECK(tokens.size() == 1);

  std::string test_lines{R"(
this is a multi
line
token test
)"};
  auto tokens_lines = split(test_lines, "\n");
  CHECK(tokens_lines[0] == "this is a multi");
  CHECK(tokens_lines[1] == "line");
  CHECK(tokens_lines[2] == "token test");

  std::string test_multidel{"this \t is a multidelimiter  \n   \n token test"};
  auto tokens_multidel = split(test_multidel, "\t \n");
  CHECK(tokens_multidel[0] == "this");
  CHECK(tokens_multidel[1] == "is");
  CHECK(tokens_multidel[4] == "token");
}

TEST_CASE() [148/537]

qmcplusplus::TEST_CASE	(	"transform2gridfunctor"	,
		""	[numerics]
	)

Definition at line 36 of file test_transform.cpp.

References CHECK(), and OneDimQuinticSpline< Td, Tg, CTd, CTg >::set().

{
  using GridType   = OneDimGridBase<double>;
  using OutputType = OneDimQuinticSpline<double>;

  auto agrid = std::make_unique<LogGrid<double>>();
  agrid->set(0.1, 10, 10);
  OutputType output(std::move(agrid));
  Input input;
  Transform2GridFunctor<Input, OutputType> transform(input, output);
  double rmin = 0.1;
  double rmax = 10;
  int npts    = 10;
  transform.generate(rmin, rmax, npts);
  CHECK(output.splint(0.1) == Approx(0.01));
  CHECK(output.splint(0.15) == Approx(0.0225));
  CHECK(output.splint(7.0) == Approx(49.0));
  CHECK(output.splint(10) == Approx(100.0));
}

TEST_CASE() [149/537]

qmcplusplus::TEST_CASE	(	"srcoul"	,
		""	[lrhandler]
	)

evalaute bare Coulomb in 3D

Definition at line 36 of file test_srcoul.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::createSK(), Tensor< T, D >::diagonal(), LRHandlerSRCoulomb< Func, BreakupBasis >::evaluate(), LRHandlerSRCoulomb< Func, BreakupBasis >::initBreakup(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, LRHandlerBase::MaxKshell, CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds     = true;
  Lattice.LR_dim_cutoff = 30.;
  Lattice.R.diagonal(5.0);
  Lattice.reset();
  CHECK(Lattice.Volume == Approx(125));
  Lattice.SetLRCutoffs(Lattice.Rv);
  //Lattice.printCutoffs(app_log());
  CHECK(Approx(Lattice.LR_rc) == 2.5);
  CHECK(Approx(Lattice.LR_kc) == 12);

  const SimulationCell simulation_cell(Lattice);
  ParticleSet ref(simulation_cell);       // handler needs ref.getSimulationCell().getKLists()
  ref.createSK();
  LRHandlerSRCoulomb<EslerCoulomb3D_ForSRCOUL, LPQHISRCoulombBasis> handler(ref);

  handler.initBreakup(ref);

  std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
  CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
     handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
  CHECK(Approx(handler.LR_rc) == 2.5);
  CHECK(Approx(handler.LR_kc) == 12);

  mRealType r, dr, rinv;
  mRealType vsr;
  int nr = 101;
  dr     = 5.0 / nr; // L/[# of grid points]
  for (int ir = 1; ir < nr; ir++)
  {
    r    = ir * dr;
    rinv = 1. / r;
    vsr  = handler.evaluate(r, rinv);
    // short-range part must vanish after rcut
    if (r > 2.5)
      CHECK(vsr == Approx(0.0));
    //// !!!! SR values not validated, see "srcoul df" test
    //CHECK(vsr == Approx(rinv));
  }
}

TEST_CASE() [150/537]

qmcplusplus::TEST_CASE	(	"FakeRandom read write"	,
		""	[utilities]
	)

Definition at line 36 of file test_FakeRandom.cpp.

References CHECK(), and FakeRandom< T >::set_value().

{
  using DoubleRNG = FakeRandom<double>;
  DoubleRNG rng;

  rng.set_value(1.0);

  std::stringstream stream;
  rng.write(stream);

  DoubleRNG rng2;

  rng2.read(stream);

  for (auto i = 0; i < 3; ++i)
    CHECK(rng2() == rng());
}

TEST_CASE() [151/537]

qmcplusplus::TEST_CASE	(	"DummyResource"	,
		""	[utilities]
	)

Definition at line 37 of file test_ResourceCollection.cpp.

References DummyResource::makeClone(), and REQUIRE().

{
  DummyResource dummy;
  auto dummy2 = dummy.makeClone();
  REQUIRE(dummy2->getName() == "Dummy");
  DummyResource dummy_alt("dummy_alt_name");
  REQUIRE(dummy_alt.getName() == "dummy_alt_name");
}

TEST_CASE() [152/537]

qmcplusplus::TEST_CASE	(	"DiracMatrixComputeCUDA_cuBLAS_geam_call"	,
		""	[wavefunction][fermion]
	)

Definition at line 37 of file test_DiracMatrixComputeCUDA.cpp.

References qmcplusplus::Units::distance::A, qmcplusplus::syclBLAS::copy_n(), CUBLAS_OP_N, CUBLAS_OP_T, cublasErrorCheck, cudaCheck, cudaMemcpyAsync, cudaMemcpyHostToDevice, Matrix< T, Alloc >::data(), Matrix< T, Alloc >::device_data(), qmcplusplus::cuBLAS::geam(), BLASHandle< PlatformKind::CUDA >::h_cublas, lda, n, queue, Matrix< T, Alloc >::resize(), and Matrix< T, Alloc >::size().

{
  OffloadPinnedMatrix<double> mat_a;
  int n = 4;
  mat_a.resize(n, n);
  OffloadPinnedMatrix<double> temp_mat;
  temp_mat.resize(n, n);
  OffloadPinnedMatrix<double> mat_c;
  mat_c.resize(n, n);

  double host_one(1.0);
  double host_zero(0.0);

  std::vector<double> A{2, 5, 8, 7, 5, 2, 2, 8, 7, 5, 6, 6, 5, 4, 4, 8};
  std::copy_n(A.begin(), 16, mat_a.data());
  compute::Queue<PlatformKind::CUDA> queue;
  compute::BLASHandle<PlatformKind::CUDA> cuda_handles(queue);
  int lda = n;
  cudaCheck(cudaMemcpyAsync((void*)(temp_mat.device_data()), (void*)(mat_a.data()), mat_a.size() * sizeof(double),
                            cudaMemcpyHostToDevice, queue.getNative()));
  cublasErrorCheck(cuBLAS::geam(cuda_handles.h_cublas, CUBLAS_OP_T, CUBLAS_OP_N, n, n, &host_one,
                                temp_mat.device_data(), lda, &host_zero, mat_c.device_data(), lda, mat_a.device_data(),
                                lda),
                   "cuBLAS::geam failed.");
}

TEST_CASE() [153/537]

qmcplusplus::TEST_CASE	(	"PolynomialFunctor3D functor zero"	,
		""	[wavefunction]
	)

Definition at line 37 of file test_polynomial_eeI_jastrow.cpp.

References PolynomialFunctor3D::evaluate(), and REQUIRE().

{
  PolynomialFunctor3D functor("test_functor");

  double r = 1.2;
  double u = functor.evaluate(r, r, r);
  REQUIRE(u == 0.0);
}

TEST_CASE() [154/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-B"	,
		""	[hamiltonian]
	)

Definition at line 37 of file test_coulomb_pbcAB.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), CoulombPBCAB::evaluate(), ParticleSet::getSpeciesSet(), lattice, CoulombPBCAB::myConst, ParticleSet::R, ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(1.0);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();
  ions.update();


  elec.setName("elec");
  elec.create({1});
  elec.R[0]                  = {0.5, 0.0, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.resetGroups();
  elec.createSK();
  elec.addTable(ions);
  elec.update();


  CoulombPBCAB cab(ions, elec);

  // Self energy plus Background charge term
  CHECK(cab.myConst == Approx(2 * 0.0506238028)); // not validated

  double val_ei = cab.evaluate(elec);
  CHECK(val_ei == Approx(-0.005314032183 + 2 * 0.0506238028)); // not validated

  CoulombPBCAA caa_elec(elec, true, false, false);
  CoulombPBCAA caa_ion(ions, false, false, false);
  double val_ee = caa_elec.evaluate(elec);
  double val_ii = caa_ion.evaluate(ions);
  double sum    = val_ee + val_ii + val_ei;
  CHECK(sum == Approx(-2.741363553)); // Can be validated via Ewald summation elsewhere
                                      // -2.74136517454081
}

TEST_CASE() [155/537]

qmcplusplus::TEST_CASE	(	"temp3d"	,
		""	[lrhandler]
	)

evalaute bare Coulomb in 3D using LRHandlerTemp

Definition at line 37 of file test_temp.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::createSK(), Tensor< T, D >::diagonal(), LRHandlerTemp< Func, BreakupBasis >::evaluate(), LRHandlerTemp< Func, BreakupBasis >::evaluateLR(), LRHandlerTemp< Func, BreakupBasis >::initBreakup(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, LRHandlerBase::MaxKshell, CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds     = true;
  Lattice.LR_dim_cutoff = 30.;
  Lattice.R.diagonal(5.0);
  Lattice.reset();
  CHECK(Approx(Lattice.Volume) == 125);
  Lattice.SetLRCutoffs(Lattice.Rv);
  //Lattice.printCutoffs(app_log());
  CHECK(Approx(Lattice.LR_rc) == 2.5);
  CHECK(Approx(Lattice.LR_kc) == 12);

  const SimulationCell simulation_cell(Lattice);
  ParticleSet ref(simulation_cell);       // handler needs ref.getSimulationCell().getKLists()
  ref.createSK();
  LRHandlerTemp<EslerCoulomb3D, LPQHIBasis> handler(ref);

  handler.initBreakup(ref);

  std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
  CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
     handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
  CHECK(Approx(handler.LR_rc) == 2.5);
  CHECK(Approx(handler.LR_kc) == 12);

  mRealType r, dr, rinv;
  mRealType vsr, vlr;
  int nr = 101;
  dr     = 5.0 / nr; // L/[# of grid points]
  for (int ir = 1; ir < nr; ir++)
  {
    r    = ir * dr;
    rinv = 1. / r;
    vsr  = handler.evaluate(r, rinv);
    vlr  = handler.evaluateLR(r);
    // short-range part must vanish after rcut
    if (r > 2.5)
      CHECK(Approx(vsr) == 0.0);
    // sum must recover the Coulomb potential
    CHECK(vsr + vlr == Approx(rinv));
  }
}

TEST_CASE() [156/537]

qmcplusplus::TEST_CASE	(	"SpaceGridInputs::parseXML::invalid"	,
		""	[estimators]
	)

Definition at line 37 of file test_SpaceGridInput.cpp.

References doc, Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), REQUIRE(), and ValidSpinDensityInput::xml.

{
  using input = qmcplusplus::testing::InvalidSpaceGridInput;
  for (auto input_xml : input::xml)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();

    auto constructBadSpaceGrid = [](xmlNodePtr cur) { SpaceGridInput spi(cur); };
    CHECK_THROWS_AS(constructBadSpaceGrid(node), UniformCommunicateError);
  }
}

TEST_CASE() [157/537]

qmcplusplus::TEST_CASE	(	"BSpline builder Jastrow J2"	,
		""	[wavefunction]
	)

Definition at line 38 of file test_J2_bspline.cpp.

References ParticleSet::acceptMove(), SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), app_log(), RadialJastrowBuilder::buildComponent(), CHECK(), OHMMS::Controller, ParticleSet::create(), BsplineFunctor< REAL >::CuspValue, BsplineFunctor< REAL >::DeltaR, doc, Dot(), BsplineFunctor< REAL >::evaluate(), ParticleSet::G, Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::L, qmcplusplus::Units::distance::m, ParticleSet::makeMove(), VirtualParticleSet::makeMoves(), ParticleSet::makeVirtualMoves(), qmcplusplus::Units::force::N, n, BsplineFunctor< REAL >::NumParams, OHMMS_DIM, okay, Libxml2Document::parseFromString(), ParticleSet::R, ParticleSet::rejectMove(), REQUIRE(), ParticleSet::resetGroups(), Vector< T, Alloc >::resize(), ParticleSet::setName(), Sum(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  ParticleSet ions_(simulation_cell);
  ParticleSet elec_(simulation_cell);

  ions_.setName("ion");
  ions_.create({1});
  ions_.R[0] = {2.0, 0.0, 0.0};
  elec_.setName("elec");
  elec_.create({1, 1});
  elec_.R[0]                   = {1.00, 0.0, 0.0};
  elec_.R[1]                   = {0.0, 0.0, 0.0};
  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  elec_.resetGroups();

  const char* particles = R"(<tmp>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
   <correlation rcut="10" size="10" speciesA="u" speciesB="d">
      <coefficients id="ud" type="Array"> 0.02904699284 -0.1004179 -0.1752703883 -0.2232576505 -0.2728029201 -0.3253286875 -0.3624525145 -0.3958223107 -0.4268582166 -0.4394531176</coefficients>
    </correlation>
</jastrow>
</tmp>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr jas1 = xmlFirstElementChild(root);

  RadialJastrowBuilder jastrow(c, elec_);

  using J2Type = TwoBodyJastrow<BsplineFunctor<RealType>>;
  auto j2_uptr = jastrow.buildComponent(jas1);
  J2Type* j2   = dynamic_cast<J2Type*>(j2_uptr.get());
  REQUIRE(j2);

  // update all distance tables
  elec_.update();

  double logpsi_real = std::real(j2->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(0.1012632641)); // note: number not validated

  double KE = -0.5 * (Dot(elec_.G, elec_.G) + Sum(elec_.L));
  CHECK(KE == Approx(-0.1616624771)); // note: number not validated

  UniqueOptObjRefs opt_obj_refs;
  j2->extractOptimizableObjectRefs(opt_obj_refs);
  REQUIRE(opt_obj_refs.size() == 1);

  opt_variables_type optvars;
  Vector<WaveFunctionComponent::ValueType> dlogpsi;
  Vector<WaveFunctionComponent::ValueType> dhpsioverpsi;

  for (OptimizableObject& obj : opt_obj_refs)
    obj.checkInVariablesExclusive(optvars);
  optvars.resetIndex();
  const int NumOptimizables(optvars.size());
  j2->checkOutVariables(optvars);
  dlogpsi.resize(NumOptimizables);
  dhpsioverpsi.resize(NumOptimizables);
  j2->evaluateDerivatives(elec_, optvars, dlogpsi, dhpsioverpsi);

  app_log() << std::endl << "reporting dlogpsi and dhpsioverpsi" << std::scientific << std::endl;
  for (int iparam = 0; iparam < NumOptimizables; iparam++)
    app_log() << "param=" << iparam << " : " << dlogpsi[iparam] << "  " << dhpsioverpsi[iparam] << std::endl;
  app_log() << std::endl;

  CHECK(std::real(dlogpsi[2]) == Approx(-0.2211666667));
  CHECK(std::real(dhpsioverpsi[3]) == Approx(0.1331717179));


  // now test evaluateHessian
  WaveFunctionComponent::HessVector grad_grad_psi;
  grad_grad_psi.resize(elec_.getTotalNum());
  grad_grad_psi = 0.0;

  app_log() << "eval hess" << std::endl;
  j2->evaluateHessian(elec_, grad_grad_psi);
  std::vector<double> hess_values = {
      -0.0627236, 0, 0, 0, 0.10652, 0, 0, 0, 0.10652, -0.0627236, 0, 0, 0, 0.10652, 0, 0, 0, 0.10652,
  };

  int m = 0;
  for (int n = 0; n < elec_.getTotalNum(); n++)
    for (int i = 0; i < OHMMS_DIM; i++)
      for (int j = 0; j < OHMMS_DIM; j++, m++)
      {
        CHECK(std::real(grad_grad_psi[n](i, j)) == Approx(hess_values[m]));
      }


  struct JValues
  {
    double r;
    double u;
    double du;
    double ddu;
  };

  // Cut and paste from output of gen_bspline_jastrow.py
  const int N     = 20;
  JValues Vals[N] = {{0.00, 0.1374071801, -0.5, 0.7866949593},
                     {0.60, -0.04952403966, -0.1706645865, 0.3110897524},
                     {1.20, -0.121361995, -0.09471371432, 0.055337302},
                     {1.80, -0.1695590431, -0.06815900213, 0.0331784053},
                     {2.40, -0.2058414025, -0.05505192964, 0.01049597156},
                     {3.00, -0.2382237097, -0.05422744821, -0.002401552969},
                     {3.60, -0.2712606182, -0.05600918024, -0.003537553803},
                     {4.20, -0.3047843679, -0.05428535477, 0.0101841028},
                     {4.80, -0.3347515004, -0.04506573714, 0.01469003611},
                     {5.40, -0.3597048574, -0.03904232165, 0.005388015505},
                     {6.00, -0.3823503292, -0.03657502025, 0.003511355265},
                     {6.60, -0.4036800017, -0.03415678101, 0.007891305516},
                     {7.20, -0.4219818468, -0.02556305518, 0.02075444724},
                     {7.80, -0.4192355508, 0.06799438701, 0.3266190181},
                     {8.40, -0.3019238309, 0.32586994, 0.2880861726},
                     {9.00, -0.09726352421, 0.2851358014, -0.4238666348},
                     {9.60, -0.006239062395, 0.04679296796, -0.2339648398},
                     {10.20, 0, 0, 0},
                     {10.80, 0, 0, 0},
                     {11.40, 0, 0, 0}};


  BsplineFunctor<RealType>* bf = j2->getPairFunctions()[0];

  for (int i = 0; i < N; i++)
  {
    RealType dv  = 0.0;
    RealType ddv = 0.0;
    RealType val = bf->evaluate(Vals[i].r, dv, ddv);
    CHECK(Vals[i].u == Approx(val));
    CHECK(Vals[i].du == Approx(dv));
    CHECK(Vals[i].ddu == Approx(ddv));
  }

#ifdef PRINT_SPLINE_DATA
  // write out values of the Bspline functor
  //BsplineFunctor<double> *bf = j2->F[0];
  printf("NumParams = %d\n", bf->NumParams);
  printf("CuspValue = %g\n", bf->CuspValue);
  printf("DeltaR = %g\n", bf->DeltaR);
  printf("SplineCoeffs size = %d\n", bf->SplineCoefs.size());
  for (int j = 0; j < bf->SplineCoefs.size(); j++)
  {
    printf("%d %g\n", j, bf->SplineCoefs[j]);
  }
  printf("\n");

  for (int i = 0; i < 20; i++)
  {
    double r      = 0.6 * i;
    elec_.R[0][0] = r;
    elec_.update();
    double logpsi_real = std::real(j2->evaluateLog(elec_, elec_.G, elec_.L));
    //double alt_val = bf->evaluate(r);
    double dv      = 0.0;
    double ddv     = 0.0;
    double alt_val = bf->evaluate(r, dv, ddv);
    printf("%g %g %g %g %g\n", r, logpsi_real, alt_val, dv, ddv);
  }
#endif

  using ValueType = QMCTraits::ValueType;
  using PosType   = QMCTraits::PosType;

  // set virtutal particle position
  PosType newpos(0.3, 0.2, 0.5);

  elec_.makeVirtualMoves(newpos);
  std::vector<ValueType> ratios(elec_.getTotalNum());
  j2->evaluateRatiosAlltoOne(elec_, ratios);

  CHECK(std::real(ratios[0]) == Approx(0.9522052017));
  CHECK(std::real(ratios[1]) == Approx(0.9871985577));

  elec_.makeMove(0, newpos - elec_.R[0]);
  PsiValue ratio_0 = j2->ratio(elec_, 0);
  elec_.rejectMove(0);

  CHECK(std::real(ratio_0) == Approx(0.9522052017));

  VirtualParticleSet VP(elec_, 2);
  std::vector<PosType> newpos2(2);
  std::vector<ValueType> ratios2(2);
  newpos2[0] = newpos - elec_.R[1];
  newpos2[1] = PosType(0.2, 0.5, 0.3) - elec_.R[1];
  VP.makeMoves(elec_, 1, newpos2);
  j2->evaluateRatios(VP, ratios2);

  CHECK(std::real(ratios2[0]) == Approx(0.9871985577));
  CHECK(std::real(ratios2[1]) == Approx(0.9989268241));

  //test acceptMove
  elec_.makeMove(1, newpos - elec_.R[1]);
  PsiValue ratio_1 = j2->ratio(elec_, 1);
  j2->acceptMove(elec_, 1);
  elec_.acceptMove(1);

  CHECK(std::real(ratio_1) == Approx(0.9871985577));
  CHECK(std::real(j2->get_log_value()) == Approx(0.0883791773));
}

TEST_CASE() [158/537]

qmcplusplus::TEST_CASE	(	"complex_helper"	,
		""	[type_traits]
	)

Definition at line 38 of file test_complex_helper.cpp.

References TestComplexHelper< P >::run().

{
  TestComplexHelper<float> float_test;
  float_test.run();
  TestComplexHelper<double> double_test;
  double_test.run();
}

TEST_CASE() [159/537]

qmcplusplus::TEST_CASE	(	"SpaceWarp"	,
		""	[hamiltonian]
	)

Definition at line 38 of file test_spacewarp.cpp.

References ParticleSet::addTable(), app_log(), CHECK(), SpaceWarpTransformation::computeSWT(), OHMMS::Controller, SpaceWarpTransformation::df(), doc, SpaceWarpTransformation::f(), ParticleSet::G, Libxml2Document::getRoot(), ParticleSet::getTotalNum(), Libxml2Document::getXPathContext(), ParticleSet::groups(), okay, Libxml2Document::parse(), ParticleSet::R, XMLParticleParser::readXML(), REQUIRE(), SpaceWarpTransformation::setPow(), Vector< T, Alloc >::size(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  Libxml2Document doc;
  bool okay = doc.parse("Na2.structure.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  const SimulationCell simulation_cell;

  ParticleSet ions(simulation_cell);
  XMLParticleParser parse_ions(ions);
  OhmmsXPathObject particleset_ion("//particleset[@name='ion0']", doc.getXPathContext());
  REQUIRE(particleset_ion.size() == 1);
  parse_ions.readXML(particleset_ion[0]);

  REQUIRE(ions.groups() == 1);
  REQUIRE(ions.R.size() == 2);
  ions.update();

  ParticleSet elec(simulation_cell);
  XMLParticleParser parse_elec(elec);
  OhmmsXPathObject particleset_elec("//particleset[@name='e']", doc.getXPathContext());
  REQUIRE(particleset_elec.size() == 1);
  parse_elec.readXML(particleset_elec[0]);

  REQUIRE(elec.groups() == 2);
  REQUIRE(elec.R.size() == 2);

  elec.addTable(ions);
  elec.update();

  //Now build the wavefunction.  This will be needed to test \Nabla_i E_L and \Nabla_i logPsi contributions.
  //For now, just take them from a reference calculation.

  using Force_t = ParticleSet::ParticlePos;
  Force_t dE_L;
  Force_t el_contribution;
  Force_t psi_contribution;

  dE_L.resize(elec.getTotalNum());
  el_contribution.resize(ions.getTotalNum());
  psi_contribution.resize(ions.getTotalNum());

  dE_L[0][0] = -0.0328339806050;
  dE_L[0][1] = -0.0834441565340;
  dE_L[0][2] = 0.0997813066140;
  dE_L[1][0] = -0.0140597469190;
  dE_L[1][1] = 0.0591827022730;
  dE_L[1][2] = -0.0622852142310;

  elec.G[0][0] = 0.4167938814700;
  elec.G[0][1] = 0.2878426639600;
  elec.G[0][2] = -0.3470187402100;
  elec.G[1][0] = -0.2946265813200;
  elec.G[1][1] = -0.3606166249000;
  elec.G[1][2] = 0.3751881159300;

  SpaceWarpTransformation swt(elec, ions);
  swt.setPow(3.0);

  CHECK(swt.f(2.0) == Approx(0.125));
  CHECK(swt.df(2.0) == Approx(-0.1875));

  swt.setPow(4.0);
  CHECK(swt.f(2.0) == Approx(0.0625));
  CHECK(swt.df(2.0) == Approx(-0.125));

  swt.computeSWT(elec, ions, dE_L, elec.G, el_contribution, psi_contribution);
  app_log() << "EL_Contribution:  " << el_contribution << std::endl;
  app_log() << "PSi_Contribution: " << psi_contribution << std::endl;
  CHECK(el_contribution[0][0] == Approx(-0.0326934696861));
  CHECK(el_contribution[0][1] == Approx(-0.0826080664130));
  CHECK(el_contribution[0][2] == Approx(0.0988243408507));
  CHECK(el_contribution[1][0] == Approx(-0.0142002578379));
  CHECK(el_contribution[1][1] == Approx(0.0583466121520));
  CHECK(el_contribution[1][2] == Approx(-0.0613282484677));

  CHECK(psi_contribution[0][0] == Approx(0.4051467191368));
  CHECK(psi_contribution[0][1] == Approx(0.2757724717133));
  CHECK(psi_contribution[0][2] == Approx(-0.3334287440127));
  CHECK(psi_contribution[1][0] == Approx(-0.2829794189868));
  CHECK(psi_contribution[1][1] == Approx(-0.3485464326533));
  CHECK(psi_contribution[1][2] == Approx(0.3615981197327));
}

TEST_CASE() [160/537]

qmcplusplus::TEST_CASE	(	"SYCL_host_allocator"	,
		""	[SYCL]
	)

Definition at line 39 of file test_SYCLallocator.cpp.

References CHECK(), Vector< T, Alloc >::data(), getSYCLDefaultDeviceDefaultQueue(), and queue.

{
  sycl::queue m_queue = getSYCLDefaultDeviceDefaultQueue();
  // SYCLHostAllocator
  Vector<double, SYCLHostAllocator<double>> vec(1024, 1);

  double* V = vec.data();
  m_queue.parallel_for(sycl::range<1>{1024}, [=](sycl::id<1> item) { V[item] += item + 1; }).wait();

  CHECK(vec[0] == 2);
  CHECK(vec[77] == 79);
}

TEST_CASE() [161/537]

qmcplusplus::TEST_CASE	(	"BSpline functor zero"	,
		""	[wavefunction]
	)

Definition at line 39 of file test_J1_bspline.cpp.

References BsplineFunctor< REAL >::evaluate(), and REQUIRE().

{
  // What is being tested here is different depending on QMC_MIXED_PRECISION
  // double with either match the real_type of the OptimizableFunctorBase or not
  BsplineFunctor<double> bf("test_functor");

  double r = 1.2;
  double u = bf.evaluate(r);
  REQUIRE(u == 0.0);
}

TEST_CASE() [162/537]

qmcplusplus::TEST_CASE	(	"spline_function_2"	,
		""	[numerics]
	)

Definition at line 39 of file test_one_dim_cubic_spline.cpp.

References CHECK(), CubicSplineSolve(), qmcplusplus::Units::charge::e, and n.

{
  const int n = 3;
  double x[n] = {0.0, 1.0, 2.0};
  double y[n] = {1.0, 2.0, 1.5};
  double y2[n];

  CubicSplineSolve(x, y, n, 1e+33, 1.0, y2);

  CHECK(y2[0] == Approx(0));
  CHECK(y2[1] == Approx(-3.85714));
  CHECK(y2[2] == Approx(6.42857));
}

TEST_CASE() [163/537]

qmcplusplus::TEST_CASE	(	"ReferencePointsInput::parseXML::invalid"	,
		""	[estimators]
	)

Definition at line 39 of file test_ReferencePointsInput.cpp.

References doc, Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), and REQUIRE().

{
  using Input = testing::InvalidReferencePointsInputs;
  for (auto input_xml : Input::xml)
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(input_xml);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();

    auto constructBadRefPoints = [](xmlNodePtr cur) { ReferencePointsInput rpi(cur); };
    CHECK_THROWS_AS(constructBadRefPoints(node), UniformCommunicateError);
  }
}

TEST_CASE() [164/537]

qmcplusplus::TEST_CASE	(	"DiracMatrixComputeOMPTarget_different_batch_sizes"	,
		""	[wavefunction][fermion]
	)

Definition at line 40 of file test_DiracMatrixComputeOMPTarget.cpp.

References qmcplusplus::Units::distance::A, CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), qmcplusplus::syclBLAS::copy_n(), Matrix< T, Alloc >::data(), DiracMatrixComputeOMPTarget< VALUE_FP >::invert_transpose(), log_values(), DiracMatrixComputeOMPTarget< VALUE_FP >::mw_invertTranspose(), queue, and Matrix< T, Alloc >::resize().

{
  OffloadPinnedMatrix<double> mat_a;
  mat_a.resize(4, 4);
  std::vector<double> A{2, 5, 8, 7, 5, 2, 2, 8, 7, 5, 6, 6, 5, 4, 4, 8};
  std::copy_n(A.data(), 16, mat_a.data());
  OffloadPinnedVector<std::complex<double>> log_values;
  log_values.resize(1);
  OffloadPinnedMatrix<double> inv_mat_a;
  inv_mat_a.resize(4, 4);
  DiracMatrixComputeOMPTarget<double> dmc_omp;

  compute::Queue<PlatformKind::OMPTARGET> queue;
  std::complex<double> log_value;
  dmc_omp.invert_transpose(queue, mat_a, inv_mat_a, log_value);
  CHECK(log_value == LogComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));


  OffloadPinnedMatrix<double> mat_b;
  mat_b.resize(4, 4);
  double invA[16]{-0.08247423, -0.26804124, 0.26804124, 0.05154639,  0.18556701,  -0.89690722, 0.39690722,  0.13402062,
                  0.24742268,  -0.19587629, 0.19587629, -0.15463918, -0.29896907, 1.27835052,  -0.77835052, 0.06185567};
  std::copy_n(invA, 16, mat_b.data());

  auto check_matrix_result = checkMatrix(inv_mat_a, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  OffloadPinnedMatrix<double> mat_a2;
  mat_a2.resize(4, 4);
  std::copy_n(A.begin(), 16, mat_a2.data());
  OffloadPinnedMatrix<double> inv_mat_a2;
  inv_mat_a2.resize(4, 4);

  RefVector<const OffloadPinnedMatrix<double>> a_mats{mat_a, mat_a2};
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats{inv_mat_a, inv_mat_a2};

  log_values.resize(2);
  dmc_omp.mw_invertTranspose(queue, a_mats, inv_a_mats, log_values);

  check_matrix_result = checkMatrix(inv_mat_a, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  check_matrix_result = checkMatrix(inv_mat_a2, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  CHECK(log_values[0] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
  CHECK(log_values[1] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));

  OffloadPinnedMatrix<double> mat_a3;
  mat_a3.resize(4, 4);
  std::copy_n(A.begin(), 16, mat_a3.data());
  OffloadPinnedMatrix<double> inv_mat_a3;
  inv_mat_a3.resize(4, 4);

  a_mats[1] = mat_a3;

  RefVector<const OffloadPinnedMatrix<double>> a_mats3{mat_a, mat_a2, mat_a3};
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats3{inv_mat_a, inv_mat_a2, inv_mat_a3};

  log_values.resize(3);
  dmc_omp.mw_invertTranspose(queue, a_mats3, inv_a_mats3, log_values);

  check_matrix_result = checkMatrix(inv_mat_a, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  check_matrix_result = checkMatrix(inv_mat_a2, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  check_matrix_result = checkMatrix(inv_mat_a3, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  CHECK(log_values[0] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
  CHECK(log_values[1] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
  CHECK(log_values[2] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
}

TEST_CASE() [165/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs via SplineR2R"	,
		""	[wavefunction]
	)

Definition at line 40 of file test_RotatedSPOs.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, ParticleSet::create(), EinsplineSetBuilder::createSPOSetFromXML(), doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), and Vector< T, Alloc >::size().

{
  using RealType = QMCTraits::RealType;

  /*
    BEGIN Boilerplate stuff to make a simple SPOSet. Copied from test_einset.cpp
  */

  Communicate* c = OHMMS::Controller;

  // We get a "Mismatched supercell lattices" error due to default ctor?
  ParticleSet::ParticleLayout lattice;

  // diamondC_1x1x1
  lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  // LAttice seems fine after this point...

  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};
  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2});
  elec_.R[0]                 = {0.0, 0.0, 0.0};
  elec_.R[1]                 = {0.0, 1.0, 0.0};
  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  //diamondC_1x1x1 - 8 bands available
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float" size="8"/>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr ein1 = xmlFirstElementChild(root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  /*
    END Boilerplate stuff. Now we have a SplineR2R wavefunction 
    ready for rotation. What follows is the actual test.
  */

  // SplineR2R only for the moment, so skip if QMC_COMPLEX is set
#if !defined(QMC_COMPLEX)

  spo->storeParamsBeforeRotation();
  // 1.) Make a RotatedSPOs object so that we can use the rotation routines
  auto rot_spo = std::make_unique<RotatedSPOs>("one_rotated_set", std::move(spo));

  // Sanity check for orbs. Expect 2 electrons, 8 orbitals, & 79507 coefs/orb.
  const auto orbitalsetsize = rot_spo->getOrbitalSetSize();
  REQUIRE(orbitalsetsize == 8);

  // 2.) Get data for unrotated orbitals. Check that there's no rotation
  rot_spo->buildOptVariables(elec_.R.size());
  SPOSet::ValueMatrix psiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_bare(elec_.R.size(), orbitalsetsize);
  rot_spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_bare, dpsiM_bare, d2psiM_bare);

  // This stuff checks that no rotation was applied. Copied from test_einset.cpp.
  // value
  CHECK(std::real(psiM_bare[1][0]) == Approx(-0.8886948824));
  CHECK(std::real(psiM_bare[1][1]) == Approx(1.4194120169));
  // grad
  CHECK(std::real(dpsiM_bare[1][0][0]) == Approx(-0.0000183403));
  CHECK(std::real(dpsiM_bare[1][0][1]) == Approx(0.1655139178));
  CHECK(std::real(dpsiM_bare[1][0][2]) == Approx(-0.0000193077));
  CHECK(std::real(dpsiM_bare[1][1][0]) == Approx(-1.3131694794));
  CHECK(std::real(dpsiM_bare[1][1][1]) == Approx(-1.1174004078));
  CHECK(std::real(dpsiM_bare[1][1][2]) == Approx(-0.8462534547));
  // lapl
  CHECK(std::real(d2psiM_bare[1][0]) == Approx(1.3313053846));
  CHECK(std::real(d2psiM_bare[1][1]) == Approx(-4.712583065));

  /* 
     3.) Apply a rotation to the orbitals
         To do this, construct a params vector and call the
   RotatedSPOs::apply_rotation(params) method. That should do the 
   right thing for this particular spline class.
   
   For 2 electrons in 8 orbs, we expect 2*(8-2) = 12 params.
  */
  const auto rot_size = rot_spo->m_act_rot_inds_.size();
  REQUIRE(rot_size == 12); // = Nelec*(Norbs - Nelec) = 2*(8-2) = 12
  std::vector<RealType> param(rot_size);
  for (auto i = 0; i < rot_size; i++)
  {
    param[i] = 0.01 * static_cast<RealType>(i);
  }
  rot_spo->apply_rotation(param, false); // Expect this to call SplineR2R::applyRotation()

  // 4.) Get data for rotated orbitals.
  SPOSet::ValueMatrix psiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_rot(elec_.R.size(), orbitalsetsize);
  rot_spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_rot, dpsiM_rot, d2psiM_rot);

  /* 
     Manually encode the unitary transformation. Ugly, but it works.
     @TODO: Use the total rotation machinery when it's implemented

     NB: This is truncated to 5 sig-figs, so there is some slop here as
         compared to what is done in the splines via apply_rotation().
   So below we reduce the threshold for comparison. This can
   probably be ditched once we have a way to grab the actual 
   rotation matrix...
  */
  SPOSet::ValueMatrix rot_mat(orbitalsetsize, orbitalsetsize);
  rot_mat[0][0] = 0.99726;
  rot_mat[0][1] = -0.00722;
  rot_mat[0][2] = 0.00014;
  rot_mat[0][3] = -0.00982;
  rot_mat[0][4] = -0.01979;
  rot_mat[0][5] = -0.02976;
  rot_mat[0][6] = -0.03972;
  rot_mat[0][7] = -0.04969;
  rot_mat[1][0] = -0.00722;
  rot_mat[1][1] = 0.97754;
  rot_mat[1][2] = -0.05955;
  rot_mat[1][3] = -0.06945;
  rot_mat[1][4] = -0.07935;
  rot_mat[1][5] = -0.08925;
  rot_mat[1][6] = -0.09915;
  rot_mat[1][7] = -0.10905;
  rot_mat[2][0] = -0.00014;
  rot_mat[2][1] = 0.05955;
  rot_mat[2][2] = 0.99821;
  rot_mat[2][3] = -0.00209;
  rot_mat[2][4] = -0.00239;
  rot_mat[2][5] = -0.00269;
  rot_mat[2][6] = -0.00299;
  rot_mat[2][7] = -0.00329;
  rot_mat[3][0] = 0.00982;
  rot_mat[3][1] = 0.06945;
  rot_mat[3][2] = -0.00209;
  rot_mat[3][3] = 0.99751;
  rot_mat[3][4] = -0.00289;
  rot_mat[3][5] = -0.00329;
  rot_mat[3][6] = -0.00368;
  rot_mat[3][7] = -0.00408;
  rot_mat[4][0] = 0.01979;
  rot_mat[4][1] = 0.07935;
  rot_mat[4][2] = -0.00239;
  rot_mat[4][3] = -0.00289;
  rot_mat[4][4] = 0.99661;
  rot_mat[4][5] = -0.00388;
  rot_mat[4][6] = -0.00438;
  rot_mat[4][7] = -0.00488;
  rot_mat[5][0] = 0.02976;
  rot_mat[5][1] = 0.08925;
  rot_mat[5][2] = -0.00269;
  rot_mat[5][3] = -0.00329;
  rot_mat[5][4] = -0.00388;
  rot_mat[5][5] = 0.99552;
  rot_mat[5][6] = -0.00508;
  rot_mat[5][7] = -0.00568;
  rot_mat[6][0] = 0.03972;
  rot_mat[6][1] = 0.09915;
  rot_mat[6][2] = -0.00299;
  rot_mat[6][3] = -0.00368;
  rot_mat[6][4] = -0.00438;
  rot_mat[6][5] = -0.00508;
  rot_mat[6][6] = 0.99422;
  rot_mat[6][7] = -0.00647;
  rot_mat[7][0] = 0.04969;
  rot_mat[7][1] = 0.10905;
  rot_mat[7][2] = -0.00329;
  rot_mat[7][3] = -0.00408;
  rot_mat[7][4] = -0.00488;
  rot_mat[7][5] = -0.00568;
  rot_mat[7][6] = -0.00647;
  rot_mat[7][7] = 0.99273;

  // Now compute the expected values by hand using the transformation above
  double val1 = 0.;
  double val2 = 0.;
  for (auto i = 0; i < rot_mat.size1(); i++)
  {
    val1 += psiM_bare[0][i] * rot_mat[i][0];
    val2 += psiM_bare[1][i] * rot_mat[i][0];
  }

  // value
  CHECK(std::real(psiM_rot[0][0]) == Approx(val1));
  CHECK(std::real(psiM_rot[1][0]) == Approx(val2));

  std::vector<double> grad1(3);
  std::vector<double> grad2(3);
  for (auto j = 0; j < grad1.size(); j++)
  {
    for (auto i = 0; i < rot_mat.size1(); i++)
    {
      grad1[j] += dpsiM_bare[0][i][j] * rot_mat[i][0];
      grad2[j] += dpsiM_bare[1][i][j] * rot_mat[i][0];
    }
  }

  // grad
  CHECK(dpsiM_rot[0][0][0] == Approx(grad1[0]).epsilon(0.0001));
  CHECK(dpsiM_rot[0][0][1] == Approx(grad1[1]).epsilon(0.0001));
  CHECK(dpsiM_rot[0][0][2] == Approx(grad1[2]).epsilon(0.0001));
  CHECK(dpsiM_rot[1][0][0] == Approx(grad2[0]).epsilon(0.0001));
  CHECK(dpsiM_rot[1][0][1] == Approx(grad2[1]).epsilon(0.0001));
  CHECK(dpsiM_rot[1][0][2] == Approx(grad2[2]).epsilon(0.0001));

  double lap1 = 0.;
  double lap2 = 0.;
  for (auto i = 0; i < rot_mat.size1(); i++)
  {
    lap1 += d2psiM_bare[0][i] * rot_mat[i][0];
    lap2 += d2psiM_bare[1][i] * rot_mat[i][0];
  }

  // Lapl
  CHECK(std::real(d2psiM_rot[0][0]) == Approx(lap1).epsilon(0.0001));
  CHECK(std::real(d2psiM_rot[1][0]) == Approx(lap2).epsilon(0.0001));

#endif
}

TEST_CASE() [166/537]

qmcplusplus::TEST_CASE	(	"Spherical Harmonics"	,
		""	[numerics]
	)

Definition at line 40 of file test_ylm.cpp.

References CHECK(), and Ylm().

{
  // l=0 should be 1.0 for all values
  using vec_t = TinyVector<double, 3>;
  vec_t v;
  v[0]                     = 1.0;
  v[1]                     = 0.0;
  v[2]                     = 0.0;
  std::complex<double> out = Ylm(0, 0, v);
  CHECK(out.real() == Approx(0.28209479177387814)); // Y00 = 1/2 1/sqrt(pi)
}

TEST_CASE() [167/537]

qmcplusplus::TEST_CASE	(	"SkAll"	,
		""	[hamiltonian]
	)

Definition at line 40 of file test_SkAllEstimator.cpp.

References SkAllEstimator::addObservables(), ParticleSet::addTable(), app_log(), ParticleSet::Collectables, OHMMS::Controller, doc, SkAllEstimator::evaluate(), SkAllEstimator::get(), ParticleSet::get(), ParticleSet::getDistTable(), OhmmsElementBase::getName(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ParticleSet::getSimulationCell(), ParticleSet::isSameMass(), lat_xml, Libxml2Document::parseFromString(), ParticleSet::PropertyList, SkAllEstimator::put(), ParticleSetPool::put(), ParticleSet::R, ParticleSetPool::readSimulationCellXML(), REQUIRE(), OperatorBase::setHistories(), and ParticleSet::update().

{
  // Boiler plate setup
  std::cout << std::fixed;
  std::cout << std::setprecision(8);
  using RealType = QMCTraits::RealType;

  Communicate* c;
  c = OHMMS::Controller;

  // XML parser
  Libxml2Document doc;


  /*
    Minimal xml input blocks
  */
  // Lattice block
  const char* lat_xml = R"(<simulationcell>
                        <parameter name="lattice" units="bohr">
                          2.0 0.0 0.0
                          0.0 2.0 0.0
                          0.0 0.0 2.0
                        </parameter>
                         <parameter name="bconds">
                           p p p
                         </parameter>
                         <parameter name="LR_dim_cutoff" >     6  </parameter>
                         <parameter name="rs"            >   1.0  </parameter>
                         <parameter name="nparticles"    >     8  </parameter>
                       </simulationcell>)";

  // Particleset block for the electrons
  const char* elec_pset_xml = R"(<particleset name="e" random="yes">
                                 <group name="u" size="4">
                                 <parameter name="charge" >   -1  </parameter>
                                 <parameter name="mass"   >  1.0  </parameter>
                               </group>
                               <group name="d" size="4">
                                 <parameter name="charge" >   -1  </parameter>
                                 <parameter name="mass"   >  1.0  </parameter>
                               </group>
                             </particleset>)";

  // Particleset block for the ions
  const char* ion_pset_xml = R"(<particleset name="i" size="4">
                                <group name="He">
                                <parameter name="charge"      > 2 </parameter>
                                <parameter name="valence"     > 2 </parameter>
                                <parameter name="atomicnumber"> 2 </parameter>
                              </group>
                              <attrib name="position" datatype="posArray"
                                                        condition="1">
                                0.00 0.00 0.00
                                0.25 0.25 0.25
                                0.50 0.50 0.50
                                0.75 0.75 0.75
                              </attrib>
                              <attrib name="ionid" datatype="stringArray">
                                He He He He
                              </attrib>
                            </particleset>)";

  // SKAllEstimator block, seems that writeionion does nothing?
  const char* skall_xml = R"(<estimator
                             name="Skall" type="skall"
                             source="i" target="e" hdf5="yes"
                            />)";

  // Read in xml, add to pset_builder below
  bool lat_okay = doc.parseFromString(lat_xml);
  REQUIRE(lat_okay);
  xmlNodePtr lat_xml_root = doc.getRoot();

  std::cout << "\n\n\ntest_SkAllEstimator: START\n";

  // Build a ParticleSetPool - makes ParticleSets
  ParticleSetPool pset_builder(c, "pset_builder");

  // First attach the Lattice defined above
  pset_builder.readSimulationCellXML(lat_xml_root);

  // Now build the elec ParticleSet
  bool elec_pset_okay = doc.parseFromString(elec_pset_xml);
  REQUIRE(elec_pset_okay);
  xmlNodePtr elec_pset_xml_root = doc.getRoot();
  pset_builder.put(elec_pset_xml_root);

  // Get the (now assembled) elec ParticleSet, sanity check, report
  ParticleSet* elec = pset_builder.getParticleSet("e");
  REQUIRE(elec->isSameMass());
  REQUIRE(elec->getName() == "e");

  // Move the particles manually onto B1 lattice
  // NB: Spins are grouped contiguously
  // Up spins
  elec->R[0][0] = 0.0;
  elec->R[0][1] = 0.0;
  elec->R[0][2] = 0.0;
  elec->R[1][0] = 1.0;
  elec->R[1][1] = 1.0;
  elec->R[1][2] = 0.0;
  elec->R[2][0] = 1.0;
  elec->R[2][1] = 0.0;
  elec->R[2][2] = 1.0;
  elec->R[3][0] = 0.0;
  elec->R[3][1] = 1.0;
  elec->R[3][2] = 1.0;

  // Down spins
  elec->R[4][0] = 1.0;
  elec->R[4][1] = 0.0;
  elec->R[4][2] = 0.0;
  elec->R[5][0] = 0.0;
  elec->R[5][1] = 1.0;
  elec->R[5][2] = 0.0;
  elec->R[6][0] = 0.0;
  elec->R[6][1] = 0.0;
  elec->R[6][2] = 1.0;
  elec->R[7][0] = 1.0;
  elec->R[7][1] = 1.0;
  elec->R[7][2] = 1.0;

  elec->get(std::cout); // print particleset info to stdout


  // Get the (now assembled) ion ParticleSet, sanity check, report
  bool ion_pset_okay = doc.parseFromString(ion_pset_xml);
  REQUIRE(ion_pset_okay);
  xmlNodePtr ion_pset_xml_root = doc.getRoot();
  pset_builder.put(ion_pset_xml_root);

  // Finally, make the ion ParticleSet, sanity check, report
  // It seems that we need this only to construct skall, but it
  // is never used to evaluate the estimator in this test.
  ParticleSet* ion = pset_builder.getParticleSet("i");
  REQUIRE(ion->isSameMass());
  REQUIRE(ion->getName() == "i");
  ion->get(std::cout); // print particleset info to stdout


  // Set up the distance table, match expected layout
  const int ee_table_id = elec->addTable(*elec);

  const auto& dii(elec->getDistTable(ee_table_id));
  elec->update(); // distance table evaluation here

  // Check that the skall xml block is valid
  bool skall_okay = doc.parseFromString(skall_xml);
  REQUIRE(skall_okay);
  xmlNodePtr skall_xml_root = doc.getRoot();

  // Make a SkAllEstimator, call put() to set up internals
  SkAllEstimator skall(*ion, *elec);
  skall.put(skall_xml_root);
  skall.addObservables(elec->PropertyList, elec->Collectables);
  skall.get(app_log()); // pretty print settings

  // Hack to make a walker so that t_walker_ points to something
  // Only used to set t_walker_->Weight = 1 so that skall->evaluate()
  // doesn't segfault.
  // NB: setHistories(dummy) attaches dummy to t_walker_
  ParticleSet::Walker_t dummy = ParticleSet::Walker_t(1);
  skall.setHistories(dummy);
  skall.evaluate(*elec);

  // s(k) is computed by & held by the ParticleSet. SkAll just
  // takes that pre-computed s(k) and pulls out rho(k)..
  // In order to compare to analytic result, need the list
  // of k-vectors in cartesian coordinates.
  // Luckily, ParticleSet stores that in SK->getKLists().kpts_cart
  int nkpts = elec->getSimulationCell().getKLists().numk;
  std::cout << "\n";
  std::cout << "SkAll results:\n";
  std::cout << std::fixed;
  std::cout << std::setprecision(6);
  std::cout << std::setw(4) << "i"
            << "  " << std::setw(8) << "kx"
            << "  " << std::setw(8) << "ky"
            << "  " << std::setw(8) << "kz"
            << "  " << std::setw(8) << "rhok_r"
            << "  " << std::setw(8) << "rhok_i"
            << "  " << std::setw(8) << "c.c."
            << "\n";
  std::cout << "================================================================\n";

  // Extract rhok out of Collectables, print values
  auto rhok = elec->Collectables;
  std::cout << std::fixed;
  std::cout << std::setprecision(5);
  for (int k = 0; k < nkpts; k++)
  {
    auto kvec      = elec->getSimulationCell().getKLists().kpts_cart[k];
    RealType kx    = kvec[0];
    RealType ky    = kvec[1];
    RealType kz    = kvec[2];
    RealType rk_r  = rhok[nkpts + k];
    RealType rk_i  = rhok[2 * nkpts + k];
    RealType rk_cc = rhok[k];
    std::cout << std::setw(4) << k << "  " << std::setw(8) << kx << "  " << std::setw(8) << ky << "  " << std::setw(8)
              << kz << "  " << std::setw(8) << rk_r << "  " << std::setw(8) << rk_i << "  " << std::setw(8) << rk_cc
              << "\n";
  }

  /*    
    Verify against analytic result:
    NB: MUST match xml input!!!
    rho(-1.94889,  0.00000,  0.00000)=  2.52341 + -3.71748i
    rho( 0.00000, -1.94889,  0.00000)=  2.52341 + -3.71748i
    rho( 0.00000,  0.00000, -1.94889)=  2.52341 + -3.71748i
    rho( 0.00000,  0.00000,  1.94889)=  2.52341 +  3.71748i
    rho( 0.00000,  1.94889,  0.00000)=  2.52341 +  3.71748i
    rho( 1.94889,  0.00000,  0.00000)=  2.52341 +  3.71748i
    rho(-1.94889, -1.94889,  0.00000)= -0.93151 + -2.34518i
    rho(-1.94889,  0.00000, -1.94889)= -0.93151 + -2.34518i
    rho(-1.94889,  0.00000,  1.94889)=  2.52341 +  0.00000i
    rho(-1.94889,  1.94889,  0.00000)=  2.52341 +  0.00000i
    rho( 0.00000, -1.94889, -1.94889)= -0.93151 + -2.34518i
    rho( 0.00000, -1.94889,  1.94889)=  2.52341 +  0.00000i
    rho( 0.00000,  1.94889, -1.94889)=  2.52341 +  0.00000i
    rho( 0.00000,  1.94889,  1.94889)= -0.93151 +  2.34518i
    rho( 1.94889, -1.94889,  0.00000)=  2.52341 +  0.00000i
    rho( 1.94889,  0.00000, -1.94889)=  2.52341 +  0.00000i
    rho( 1.94889,  0.00000,  1.94889)= -0.93151 +  2.34518i
    rho( 1.94889,  1.94889,  0.00000)= -0.93151 +  2.34518i
    rho(-1.94889, -1.94889, -1.94889)= -1.38359 + -0.30687i
    rho(-1.94889, -1.94889,  1.94889)=  0.79595 + -1.17259i
    rho(-1.94889,  1.94889, -1.94889)=  0.79595 + -1.17259i
    rho(-1.94889,  1.94889,  1.94889)=  0.79595 +  1.17259i
    rho( 1.94889, -1.94889, -1.94889)=  0.79595 + -1.17259i
    rho( 1.94889, -1.94889,  1.94889)=  0.79595 +  1.17259i
    rho( 1.94889,  1.94889, -1.94889)=  0.79595 +  1.17259i
    rho( 1.94889,  1.94889,  1.94889)= -1.38359 +  0.30687i
  */

  const RealType eps = 1E-04; // tolerance
  REQUIRE(std::fabs(rhok[26] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52] + 3.71748) < eps);
  REQUIRE(std::fabs(rhok[26 + 1] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 1] + 3.71748) < eps);
  REQUIRE(std::fabs(rhok[26 + 2] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 2] + 3.71748) < eps);

  REQUIRE(std::fabs(rhok[26 + 3] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 3] - 3.71748) < eps);
  REQUIRE(std::fabs(rhok[26 + 4] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 4] - 3.71748) < eps);
  REQUIRE(std::fabs(rhok[26 + 5] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 5] - 3.71748) < eps);

  REQUIRE(std::fabs(rhok[26 + 6] + 0.93151) < eps);
  REQUIRE(std::fabs(rhok[52 + 6] + 2.34518) < eps);
  REQUIRE(std::fabs(rhok[26 + 7] + 0.93151) < eps);
  REQUIRE(std::fabs(rhok[52 + 7] + 2.34518) < eps);
  REQUIRE(std::fabs(rhok[26 + 8] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 8] - 0.00000) < eps);

  REQUIRE(std::fabs(rhok[26 + 9] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 9] - 0.00000) < eps);
  REQUIRE(std::fabs(rhok[26 + 10] + 0.93151) < eps);
  REQUIRE(std::fabs(rhok[52 + 10] + 2.34518) < eps);
  REQUIRE(std::fabs(rhok[26 + 11] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 11] - 0.00000) < eps);

  REQUIRE(std::fabs(rhok[26 + 12] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 12] - 0.00000) < eps);
  REQUIRE(std::fabs(rhok[26 + 13] + 0.93151) < eps);
  REQUIRE(std::fabs(rhok[52 + 13] - 2.34518) < eps);
  REQUIRE(std::fabs(rhok[26 + 14] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 14] - 0.00000) < eps);

  REQUIRE(std::fabs(rhok[26 + 15] - 2.52341) < eps);
  REQUIRE(std::fabs(rhok[52 + 15] - 0.00000) < eps);
  REQUIRE(std::fabs(rhok[26 + 16] + 0.93151) < eps);
  REQUIRE(std::fabs(rhok[52 + 16] - 2.34518) < eps);
  REQUIRE(std::fabs(rhok[26 + 17] + 0.93151) < eps);
  REQUIRE(std::fabs(rhok[52 + 17] - 2.34518) < eps);

  REQUIRE(std::fabs(rhok[26 + 18] + 1.38359) < eps);
  REQUIRE(std::fabs(rhok[52 + 18] + 0.30687) < eps);
  REQUIRE(std::fabs(rhok[26 + 19] - 0.79595) < eps);
  REQUIRE(std::fabs(rhok[52 + 19] + 1.17259) < eps);
  REQUIRE(std::fabs(rhok[26 + 20] - 0.79595) < eps);
  REQUIRE(std::fabs(rhok[52 + 20] + 1.17259) < eps);

  REQUIRE(std::fabs(rhok[26 + 21] - 0.79595) < eps);
  REQUIRE(std::fabs(rhok[52 + 21] - 1.17259) < eps);
  REQUIRE(std::fabs(rhok[26 + 22] - 0.79595) < eps);
  REQUIRE(std::fabs(rhok[52 + 22] + 1.17259) < eps);
  REQUIRE(std::fabs(rhok[26 + 23] - 0.79595) < eps);
  REQUIRE(std::fabs(rhok[52 + 23] - 1.17259) < eps);

  REQUIRE(std::fabs(rhok[26 + 24] - 0.79595) < eps);
  REQUIRE(std::fabs(rhok[52 + 24] - 1.17259) < eps);
  REQUIRE(std::fabs(rhok[26 + 25] + 1.38359) < eps);
  REQUIRE(std::fabs(rhok[52 + 25] - 0.30687) < eps);

  std::cout << "test_SkAllEstimator:: STOP\n";
}

TEST_CASE() [168/537]

qmcplusplus::TEST_CASE	(	"MPIExceptionWrapper lambda case"	,
		""	[Utilities]
	)

Definition at line 40 of file test_mpi_exception_wrapper.cpp.

References CHECK(), comm, OHMMS::Controller, and Communicate::size().

{
  Communicate* comm = OHMMS::Controller;

  MPIExceptionWrapper mew;
  std::vector<double> test_vec{1, 2, 3, 4};
  auto lambdaTestFunction = [](Communicate* comm, std::vector<double>& fake_args) {
    CHECK(fake_args.size() == 4);
    if (comm->size() != 3)
      throw std::runtime_error("Bad Rank Count, test_mpi_exception_wrapper can only be run with 3 MPI ranks.");
  };
  mew(lambdaTestFunction, comm, test_vec);
}

TEST_CASE() [169/537]

qmcplusplus::TEST_CASE	(	"VMC Particle-by-Particle advanceWalkers"	,
		""	[drivers][vmc]
	)

Definition at line 41 of file test_vmc.cpp.

References SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addObservables(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), QMCUpdateBase::advanceWalkers(), WalkerConfigurations::begin(), CHECK(), ParticleSet::create(), MCWalkerConfiguration::createWalkers(), WalkerConfigurations::end(), ParticleSet::getSpeciesSet(), QMCUpdateBase::nAccept, QMCUpdateBase::nReject, ParticleSet::R, TrialWaveFunction::registerData(), REQUIRE(), QMCUpdateBase::resetRun(), MCWalkerConfiguration::resetWalkerProperty(), ParticleSet::setName(), QMCUpdateBase::startBlock(), and ParticleSet::update().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  std::vector<int> agroup(1);
  agroup[0] = 2;
  elec.create(agroup);
  elec.R[0] = {1.0, 0.0, 0.0};
  elec.R[1] = {0.0, 0.0, 1.0};
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  psi.addComponent(std::make_unique<ConstantOrbital>());
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  FakeRandom rg;

  QMCHamiltonian h;
  h.addOperator(std::make_unique<BareKineticEnergy>(elec, psi), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  VMCUpdatePbyP vmc(elec, psi, h, rg);
  EstimatorManagerBase EM;
  SimpleFixedNodeBranch branch(0.1, 1);
  TraceManager TM;
  DriftModifierUNR DM;
  vmc.resetRun(&branch, &EM, &TM, &DM);
  vmc.startBlock(1);

  VMCUpdatePbyP::WalkerIter_t begin = elec.begin();
  VMCUpdatePbyP::WalkerIter_t end   = elec.end();
  vmc.advanceWalkers(begin, end, true);

  // With the constant wavefunction, no moves should be rejected
  REQUIRE(vmc.nReject == 0);
  REQUIRE(vmc.nAccept == 2);

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See ParticleBase/tests/test_random_seq.cpp for the gaussian random numbers
  //  Values from diffuse.py
  CHECK(elec.R[0][0] == Approx(0.627670258894097));
  CHECK(elec.R[0][1] == Approx(0.0));
  CHECK(elec.R[0][2] == Approx(-0.372329741105903));

  CHECK(elec.R[1][0] == Approx(0.0));
  CHECK(elec.R[1][1] == Approx(-0.372329741105903));
  CHECK(elec.R[1][2] == Approx(1.0));
}

TEST_CASE() [170/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A"	,
		""	[hamiltonian]
	)

Definition at line 41 of file test_coulomb_pbcAA.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evalConsts(), CoulombPBCAA::evaluate(), CoulombPBCAA::get_madelung_constant(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, and ParticleSet::setName().

{
  const double vmad_sc               = -1.4186487397403098;
  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(1.0);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();


  CoulombPBCAA caa(ions, false, false, false);

  // Background charge term
  double consts = caa.evalConsts();
  CHECK(consts == Approx(-3.1151210154));

  double val = caa.evaluate(ions);
  //std::cout << "val = " << val << std::endl;
  CHECK(val == Approx(vmad_sc));

  // supercell Madelung energy
  val = caa.get_madelung_constant();
  CHECK(val == Approx(vmad_sc));
}

TEST_CASE() [171/537]

qmcplusplus::TEST_CASE	(	"DMC Particle-by-Particle advanceWalkers ConstantOrbital"	,
		""	[drivers][dmc]
	)

Definition at line 41 of file test_dmc.cpp.

References SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addObservables(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), QMCUpdateBase::advanceWalkers(), WalkerConfigurations::begin(), CHECK(), ParticleSet::create(), MCWalkerConfiguration::createWalkers(), WalkerConfigurations::end(), ParticleSet::getSpeciesSet(), QMCUpdateBase::nAccept, QMCUpdateBase::nReject, ParticleSet::R, TrialWaveFunction::registerData(), REQUIRE(), QMCUpdateBase::resetRun(), MCWalkerConfiguration::resetWalkerProperty(), ParticleSet::setName(), QMCUpdateBase::startBlock(), and ParticleSet::update().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  std::vector<int> agroup(1);
  agroup[0] = 2;
  elec.create(agroup);
  elec.R[0] = {1.0, 0.0, 0.0};
  elec.R[1] = {0.0, 0.0, 1.0};
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  auto orb_uptr = std::make_unique<ConstantOrbital>();
  auto orb      = orb_uptr.get();
  psi.addComponent(std::move(orb_uptr));
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  FakeRandom rg;

  QMCHamiltonian h;
  h.addOperator(std::make_unique<BareKineticEnergy>(elec, psi), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  DMCUpdatePbyPWithRejectionFast dmc(elec, psi, h, rg);
  EstimatorManagerBase EM;
  double tau = 0.1;
  SimpleFixedNodeBranch branch(tau, 1);
  TraceManager TM;
  DriftModifierUNR DM;
  dmc.resetRun(&branch, &EM, &TM, &DM);
  dmc.startBlock(1);

  DMCUpdatePbyPWithRejectionFast::WalkerIter_t begin = elec.begin();
  DMCUpdatePbyPWithRejectionFast::WalkerIter_t end   = elec.end();
  dmc.advanceWalkers(begin, end, true);

  // With the constant wavefunction, no moves should be rejected
  REQUIRE(dmc.nReject == 0);
  REQUIRE(dmc.nAccept == 2);

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See ParticleBase/tests/test_random_seq.cpp for the gaussian random numbers
  CHECK(elec.R[0][0] == Approx(0.6276702589209545));
  CHECK(elec.R[0][1] == Approx(0.0));
  CHECK(elec.R[0][2] == Approx(-0.3723297410790455));

  CHECK(elec.R[1][0] == Approx(0.0));
  CHECK(elec.R[1][1] == Approx(-0.3723297410790455));
  CHECK(elec.R[1][2] == Approx(1.0));


  // Check rejection in case of node-crossing

  orb->FakeGradRatio = -1.0;

  dmc.advanceWalkers(begin, end, true);
#ifdef QMC_COMPLEX
  REQUIRE(dmc.nReject == 0);
  REQUIRE(dmc.nAccept == 4);
#else
  // Should be rejected
  REQUIRE(dmc.nReject == 2);
  REQUIRE(dmc.nAccept == 2);
#endif
}

TEST_CASE() [172/537]

qmcplusplus::TEST_CASE	(	"VMC"	,
		""	[drivers][vmc]
	)

Definition at line 41 of file test_vmc_driver.cpp.

References CloneManager::acceptRatio(), SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), CloneManager::clearClones(), OHMMS::Controller, ParticleSet::create(), MCWalkerConfiguration::createWalkers(), doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::getSpeciesSet(), okay, omp_get_max_threads(), Libxml2Document::parseFromString(), QMCDriver::process(), ParticleSet::R, REQUIRE(), MCWalkerConfiguration::resetWalkerProperty(), VMC::run(), Communicate::setName(), ParticleSet::setName(), and ParticleSet::update().

{
  ProjectData project_data;
  Communicate* c = OHMMS::Controller;
  c->setName("test");
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};

  elec.setName("elec");
  std::vector<int> agroup(1, 2);
  elec.create(agroup);
  elec.R[0] = {1.0, 0.0, 0.0};
  elec.R[1] = {0.0, 0.0, 1.0};
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  CloneManager::clearClones();

  TrialWaveFunction psi(project_data.getRuntimeOptions());
  psi.addComponent(std::make_unique<ConstantOrbital>());
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  using RNG = RandomBase<QMCTraits::FullPrecRealType>;
  UPtrVector<RNG> rngs(omp_get_max_threads());
  for (std::unique_ptr<RNG>& rng : rngs)
    rng = std::make_unique<FakeRandom<QMCTraits::FullPrecRealType>>();

  QMCHamiltonian h;
  h.addOperator(std::make_unique<BareKineticEnergy>(elec, psi), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  VMC vmc_omp(project_data, elec, psi, h, rngs, c, false);

  const char* vmc_input = R"(<qmc method="vmc" move="pbyp" checkpoint="-1">
   <parameter name="substeps">1</parameter>
   <parameter name="steps">1</parameter>
   <parameter name="blocks">1</parameter>
   <parameter name="timestep">0.1</parameter>
   <parameter name="usedrift">no</parameter>
  </qmc>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(vmc_input);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  vmc_omp.process(root); // need to call 'process' for QMCDriver, which in turn calls 'put'

  vmc_omp.run();

  // With the constant wavefunction, no moves should be rejected
  double ar = vmc_omp.acceptRatio();
  CHECK(ar == Approx(1.0));

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See Particle>Base/tests/test_random_seq.cpp for the gaussian random numbers
  //  Values from diffuse.py for moving one step

  CHECK(elec[0]->R[0][0] == Approx(0.627670258894097));
  CHECK(elec.R[0][1] == Approx(0.0));
  CHECK(elec.R[0][2] == Approx(-0.372329741105903));

  CHECK(elec.R[1][0] == Approx(0.0));
  CHECK(elec.R[1][1] == Approx(-0.372329741105903));
  CHECK(elec.R[1][2] == Approx(1.0));
}

TEST_CASE() [173/537]

qmcplusplus::TEST_CASE	(	"double_1d_grid_functor_vs_n"	,
		""	[numerics]
	)

Definition at line 42 of file test_grid_functor.cpp.

References CHECK(), OneDimGridBase< T, CT >::dh(), OneDimGridBase< T, CT >::dr(), n, REQUIRE(), OneDimGridBase< T, CT >::rmax(), OneDimGridBase< T, CT >::rmin(), LinearGrid< T, CT >::set(), and OneDimGridBase< T, CT >::size().

{
  for (int n = 2; n < 5; n++)
  {
    stringstream sec_name;
    sec_name << "grid size " << n;
    SECTION(sec_name.str())
    {
      LinearGrid<double> grid;
      grid.set(0.0, 1.0, n);
      REQUIRE(grid.size() == n);
      REQUIRE(grid.rmin() == 0.0);
      REQUIRE(grid.rmax() == 1.0);
      CHECK(grid.dh() == Approx(1.0 / (n - 1)));
      CHECK(grid.dr(0) == Approx(1.0 / (n - 1)));
    }
  }
}

TEST_CASE() [174/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerInput::testInserts"	,
		""	[estimators]
	)

Definition at line 42 of file test_EstimatorManagerInput.cpp.

References doc, emi(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), REQUIRE(), EstimatorManagerInputTests::testAppendFromXML(), and ValidSpinDensityInput::xml.

{
  using namespace testing;
  EstimatorManagerInputTests emit;
  EstimatorManagerInput emi;

  {
    using input = testing::ValidOneBodyDensityMatricesInput;
    Libxml2Document doc;
    bool okay = doc.parseFromString(input::xml[input::VANILLA]);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    emit.testAppendFromXML<OneBodyDensityMatricesInput>(emi, node);
  }
  {
    Libxml2Document doc;
    using spin_input = testing::ValidSpinDensityInput;
    bool okay = doc.parseFromString(spin_input::xml[spin_input::GRID]);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    emit.testAppendFromXML<SpinDensityInput>(emi, node);
  }
}

TEST_CASE() [175/537]

qmcplusplus::TEST_CASE	(	"test_loop_timer"	,
		""	[utilities]
	)

Definition at line 42 of file test_runtime_manager.cpp.

References CHECK(), convert_to_ns(), LoopTimer< CLOCK >::get_time_per_iteration(), qmcplusplus::Units::time::s, LoopTimer< CLOCK >::start(), and LoopTimer< CLOCK >::stop().

{
  LoopTimer<FakeChronoClock> loop;
  double it_time = loop.get_time_per_iteration();
  CHECK(it_time == Approx(0.0));

  loop.start();
  loop.stop();
  it_time = loop.get_time_per_iteration();
  CHECK(it_time == Approx(1.0));

  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(2.0s);
  loop.start();
  loop.stop();
  it_time = loop.get_time_per_iteration();
  CHECK(it_time == Approx(1.5)); // 2 iterations
  // restore value
  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.0s);
}

TEST_CASE() [176/537]

qmcplusplus::TEST_CASE	(	"DMC"	,
		""	[drivers][dmc]
	)

Definition at line 42 of file test_dmc_driver.cpp.

References CloneManager::acceptRatio(), SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), CloneManager::clearClones(), OHMMS::Controller, ParticleSet::create(), MCWalkerConfiguration::createWalkers(), doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::getSpeciesSet(), okay, omp_get_max_threads(), Libxml2Document::parseFromString(), QMCDriver::process(), ParticleSet::R, REQUIRE(), DMC::run(), ParticleSet::setName(), and ParticleSet::update().

{
  ProjectData project_data;
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  std::vector<int> agroup(1);
  agroup[0] = 2;
  elec.create(agroup);
  elec.R[0] = {1.0, 0.0, 0.0};
  elec.R[1] = {0.0, 0.0, 1.0};
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  CloneManager::clearClones();

  TrialWaveFunction psi(project_data.getRuntimeOptions());
  psi.addComponent(std::make_unique<ConstantOrbital>());
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  using RNG = RandomBase<QMCTraits::FullPrecRealType>;
  UPtrVector<RNG> rngs(omp_get_max_threads());
  for (std::unique_ptr<RNG>& rng : rngs)
    rng = std::make_unique<FakeRandom<QMCTraits::FullPrecRealType>>();

  QMCHamiltonian h;
  std::unique_ptr<BareKineticEnergy> p_bke = std::make_unique<BareKineticEnergy>(elec, psi);
  h.addOperator(std::move(p_bke), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  DMC dmc_omp(project_data, elec, psi, h, rngs, c, false);

  const char* dmc_input = R"(<qmc method="dmc" checkpoint="-1">
   <parameter name="steps">1</parameter>
   <parameter name="blocks">1</parameter>
   <parameter name="timestep">0.1</parameter>
  </qmc>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(dmc_input);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  dmc_omp.process(root); // need to call 'process' for QMCDriver, which in turn calls 'put'

  dmc_omp.run();

  // With the constant wavefunction, no moves should be rejected
  double ar = dmc_omp.acceptRatio();
  CHECK(ar == Approx(1.0));

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See Particle>Base/tests/test_random_seq.cpp for the gaussian random numbers
  //  Values from diffuse.py for moving one step

  CHECK(elec[0]->R[0][0] == Approx(0.627670258894097));
  CHECK(elec.R[0][1] == Approx(0.0));
  CHECK(elec.R[0][2] == Approx(-0.372329741105903));

  CHECK(elec.R[1][0] == Approx(0.0));
  CHECK(elec.R[1][1] == Approx(-0.372329741105903));
  CHECK(elec.R[1][2] == Approx(1.0));
}

TEST_CASE() [177/537]

qmcplusplus::TEST_CASE	(	"TrialWaveFunction_diamondC_1x1x1"	,
		""	[wavefunction]
	)

Definition at line 43 of file test_TrialWaveFunction.cpp.

References TrialWaveFunction::acceptMove(), SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), RadialJastrowBuilder::buildComponent(), TrialWaveFunction::calcRatio(), CHECK(), OHMMS::Controller, ParticleSet::create(), TrialWaveFunction::createResource(), ParticleSet::createSK(), EinsplineSetBuilder::createSPOSetFromXML(), DC_POS, DC_POS_OFFLOAD, doc, qmcplusplus::Units::charge::e, TrialWaveFunction::evaluateLog(), TrialWaveFunction::extractOptimizableObjectRefs(), TrialWaveFunction::FERMIONIC, TrialWaveFunction::findMSD(), TrialWaveFunction::getLogPsi(), ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), TWFGrads< CoordsType::POS >::grads_positions, lattice, TrialWaveFunction::makeClone(), TrialWaveFunction::mw_accept_rejectMove(), TrialWaveFunction::mw_calcRatio(), TrialWaveFunction::mw_calcRatioGrad(), TrialWaveFunction::mw_evalGrad(), TrialWaveFunction::mw_evaluateLog(), ParticleSet::mw_makeMove(), ParticleSet::mw_update(), TrialWaveFunction::NONFERMIONIC, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

#if defined(ENABLE_OFFLOAD)
  const DynamicCoordinateKind kind_selected = DynamicCoordinateKind::DC_POS_OFFLOAD;
#else
  const DynamicCoordinateKind kind_selected = DynamicCoordinateKind::DC_POS;
#endif
  // diamondC_1x1x1
  ParticleSet::ParticleLayout lattice;
  lattice.R         = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};
  lattice.BoxBConds = {1, 1, 1};
  lattice.reset();

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell(), kind_selected);
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell(), kind_selected);
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};
  ions_.update();


  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2, 2});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 1.0};
  elec_.R[2] = {1.0, 1.0, 0.0};
  elec_.R[3] = {1.0, 0.0, 1.0};

  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;

  elec_.addTable(ions_);
  elec_.resetGroups();
  elec_.createSK(); // needed by AoS J2 for ChiesaKEcorrection

  // make a ParticleSet Clone
  ParticleSet elec_clone(elec_);

  //diamondC_1x1x1
  const char* spo_xml = R"(<tmp> \
<determinantset type="einspline" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float" size="2"/>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(spo_xml);
  REQUIRE(okay);

  xmlNodePtr spo_root = doc.getRoot();
  xmlNodePtr ein1     = xmlFirstElementChild(spo_root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo != nullptr);

  std::vector<std::unique_ptr<DiracDeterminantBase>> dets;
  dets.push_back(std::make_unique<DiracDet>(spo->makeClone(), 0, 2));
  dets.push_back(std::make_unique<DiracDet>(spo->makeClone(), 2, 4));

  auto slater_det = std::make_unique<SlaterDet>(elec_, std::move(dets));

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  psi.addComponent(std::move(slater_det));

  const char* jas_input = R"(<tmp>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
   <correlation size="10" speciesA="u" speciesB="u">
      <coefficients id="uu" type="Array"> 0.02904699284 -0.1004179 -0.1752703883 -0.2232576505 -0.2728029201 -0.3253286875 -0.3624525145 -0.3958223107 -0.4268582166 -0.4394531176</coefficients>
   </correlation>
</jastrow>
</tmp>
)";
  Libxml2Document doc_jas;
  okay = doc.parseFromString(jas_input);
  REQUIRE(okay);

  xmlNodePtr jas_root = doc.getRoot();
  xmlNodePtr jas1     = xmlFirstElementChild(jas_root);

  RadialJastrowBuilder jb(c, elec_);
  psi.addComponent(jb.buildComponent(jas1));

  // should not find MSD
  CHECK(psi.findMSD().empty());

  // initialize distance tables.
  elec_.update();
  double logpsi = psi.evaluateLog(elec_);

  //app_log() << "debug before YYY " << std::setprecision(16) << psi.getLogPsi() << " " << psi.getPhase()<< std::endl;
#if defined(QMC_COMPLEX)
  CHECK(logpsi == Approx(-0.1201465271523596));
#else
  CHECK(logpsi == Approx(-1.471840358291562));
#endif

  // make a TrialWaveFunction Clone
  std::unique_ptr<TrialWaveFunction> psi_clone(psi.makeClone(elec_clone));

  elec_clone.update();
  double logpsi_clone = psi_clone->evaluateLog(elec_clone);
#if defined(QMC_COMPLEX)
  CHECK(logpsi_clone == Approx(-0.1201465271523596));
#else
  CHECK(logpsi_clone == Approx(-1.471840358291562));
#endif

  const int moved_elec_id = 0;

  using PosType   = QMCTraits::PosType;
  using RealType  = QMCTraits::RealType;
  using ValueType = QMCTraits::ValueType;
  PosType delta(0.1, 0.1, 0.2);

  elec_.makeMove(moved_elec_id, delta);

  ValueType r_all_val       = psi.calcRatio(elec_, moved_elec_id);
  ValueType r_fermionic_val = psi.calcRatio(elec_, moved_elec_id, TrialWaveFunction::ComputeType::FERMIONIC);
  ValueType r_bosonic_val   = psi.calcRatio(elec_, moved_elec_id, TrialWaveFunction::ComputeType::NONFERMIONIC);

  //app_log() << "debug YYY " << std::setprecision(16) << r_all_val << std::endl;
  //app_log() << "debug YYY " << std::setprecision(16) << r_fermionic_val << std::endl;
  //app_log() << "debug YYY " << std::setprecision(16) << r_bosonic_val << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(r_all_val == ComplexApprox(ValueType(1.653821746120792, 0.5484992491019633)));
  CHECK(r_fermionic_val == ComplexApprox(ValueType(1.804065087219802, 0.598328295048828)));
#else
  CHECK(r_all_val == Approx(2.305591774210242));
  CHECK(r_fermionic_val == ValueApprox(2.515045914101833));
#endif
  CHECK(r_bosonic_val == ValueApprox(0.9167195562048454));

  psi.acceptMove(elec_, moved_elec_id);
  elec_.acceptMove(moved_elec_id);
#if defined(QMC_COMPLEX)
  CHECK(psi.getLogPsi() == Approx(0.4351202455204972));
#else
  CHECK(psi.getLogPsi() == Approx(-0.63650297977845492));
#endif

  elec_.update(true);
  psi.evaluateLog(elec_);
#if defined(QMC_COMPLEX)
  CHECK(psi.getLogPsi() == Approx(0.4351202455204972));
#else
  CHECK(psi.getLogPsi() == Approx(-0.63650297977845492));
#endif

  const auto opt_obj_refs = psi.extractOptimizableObjectRefs();
  REQUIRE(opt_obj_refs.size() == 1);

  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection twf_res("test_twf_res");

  elec_.createResource(pset_res);
  psi.createResource(twf_res);

  //Temporary as switch to std::reference_wrapper proceeds
  // testing batched interfaces
  RefVectorWithLeader<ParticleSet> p_ref_list(elec_, {elec_, elec_clone});
  RefVectorWithLeader<TrialWaveFunction> wf_ref_list(psi, {psi, *psi_clone});

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_ref_list);
  ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, wf_ref_list);

  ParticleSet::mw_update(p_ref_list);
  TrialWaveFunction::mw_evaluateLog(wf_ref_list, p_ref_list);
#if defined(QMC_COMPLEX)
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(0.4351202455204972, 6.665972664860828)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-0.1201465271523596, 6.345732826640545)));
#else
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-0.6365029797784554, 3.141592653589793)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-1.471840358291562, 3.141592653589793)));
#endif

  TWFGrads<CoordsType::POS> grad_old(2);

  grad_old.grads_positions[0] = wf_ref_list[0].evalGrad(p_ref_list[0], moved_elec_id);
  grad_old.grads_positions[1] = wf_ref_list[1].evalGrad(p_ref_list[1], moved_elec_id);

  app_log() << "evalGrad " << std::setprecision(14) << grad_old.grads_positions[0][0] << " "
            << grad_old.grads_positions[0][1] << " " << grad_old.grads_positions[0][2] << " "
            << grad_old.grads_positions[1][0] << " " << grad_old.grads_positions[1][1] << " "
            << grad_old.grads_positions[1][2] << std::endl;

  TrialWaveFunction::mw_evalGrad(wf_ref_list, p_ref_list, moved_elec_id, grad_old);
#if defined(QMC_COMPLEX)
  CHECK(grad_old.grads_positions[0][0] == ComplexApprox(ValueType(18.817970466022, -6.5837500306076)));
  CHECK(grad_old.grads_positions[0][1] == ComplexApprox(ValueType(-22.840838391977, 3.9963373883645)));
  CHECK(grad_old.grads_positions[0][2] == ComplexApprox(ValueType(3.8805320617146, 1.5825508129169)));
  CHECK(grad_old.grads_positions[1][0] == ComplexApprox(ValueType(47.387717528888, -8.7703065253151e-06)));
  CHECK(grad_old.grads_positions[1][1] == ComplexApprox(ValueType(-54.671696901113, -7.3126138879524)));
  CHECK(grad_old.grads_positions[1][2] == ComplexApprox(ValueType(6.6288917088321, 7.3126230586018)));
#else
  CHECK(grad_old.grads_positions[0][0] == Approx(14.77249702264));
  CHECK(grad_old.grads_positions[0][1] == Approx(-20.385235323777));
  CHECK(grad_old.grads_positions[0][2] == Approx(4.8529516184558));
  CHECK(grad_old.grads_positions[1][0] == Approx(47.38770710732));
  CHECK(grad_old.grads_positions[1][1] == Approx(-63.361119579044));
  CHECK(grad_old.grads_positions[1][2] == Approx(15.318325284049));
#endif

  PosType delta_sign_changed(0.1, 0.1, -0.2);

  std::vector<PosType> displs{delta_sign_changed, delta_sign_changed};
  ParticleSet::mw_makeMove(p_ref_list, moved_elec_id, displs);

  if (kind_selected != DynamicCoordinateKind::DC_POS_OFFLOAD)
  {
    ValueType r_0 = wf_ref_list[0].calcRatio(p_ref_list[0], moved_elec_id);
    GradType grad_temp;
    ValueType r_1 = wf_ref_list[1].calcRatioGrad(p_ref_list[1], moved_elec_id, grad_temp);
#if defined(QMC_COMPLEX)
    CHECK(r_0 == ComplexApprox(ValueType(-0.045474407700114, -0.59956233350555)));
    CHECK(r_1 == ComplexApprox(ValueType(-0.44602867091608, -1.8105588403509)));
    CHECK(grad_temp[0] == ComplexApprox(ValueType(-6.6139971152489, 22.82304260002)));
    CHECK(grad_temp[1] == ComplexApprox(ValueType(8.3367501707711, -23.362154838104)));
    CHECK(grad_temp[2] == ComplexApprox(ValueType(-2.6347597529645, 0.67383144279783)));
#else
    CHECK(r_0 == Approx(-0.4138835449));
    CHECK(r_1 == Approx(-2.5974770159));
    CHECK(grad_temp[0] == Approx(-17.865723259764));
    CHECK(grad_temp[1] == Approx(19.854257889369));
    CHECK(grad_temp[2] == Approx(-2.9669578650441));
#endif
  }

  PosType delta_zero(0, 0, 0);
  displs = {delta_zero, delta};
  ParticleSet::mw_makeMove(p_ref_list, moved_elec_id, displs);

  std::vector<PsiValue> ratios(2);
  TrialWaveFunction::mw_calcRatio(wf_ref_list, p_ref_list, moved_elec_id, ratios);
  app_log() << "calcRatio " << std::setprecision(14) << ratios[0] << " " << ratios[1] << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(ratios[0] == ComplexApprox(PsiValue(1, 0)));
  CHECK(ratios[1] == ComplexApprox(PsiValue(1.6538214581548, 0.54849918598717)));
#else
  CHECK(ratios[0] == Approx(1));
  CHECK(ratios[1] == Approx(2.3055913093424));
#endif

  std::fill(ratios.begin(), ratios.end(), 0);
  TWFGrads<CoordsType::POS> grad_new(2);

  if (kind_selected != DynamicCoordinateKind::DC_POS_OFFLOAD)
  {
    ratios[0] = wf_ref_list[0].calcRatioGrad(p_ref_list[0], moved_elec_id, grad_new.grads_positions[0]);
    ratios[1] = wf_ref_list[1].calcRatioGrad(p_ref_list[1], moved_elec_id, grad_new.grads_positions[1]);

    app_log() << "calcRatioGrad " << std::setprecision(14) << ratios[0] << " " << ratios[1] << std::endl
              << grad_new.grads_positions[0][0] << " " << grad_new.grads_positions[0][1] << " "
              << grad_new.grads_positions[0][2] << " " << grad_new.grads_positions[1][0] << " "
              << grad_new.grads_positions[1][1] << " " << grad_new.grads_positions[1][2] << std::endl;
  }
  //Temporary as switch to std::reference_wrapper proceeds
  // testing batched interfaces

  TrialWaveFunction::mw_calcRatioGrad(wf_ref_list, p_ref_list, moved_elec_id, ratios, grad_new);
#if defined(QMC_COMPLEX)
  CHECK(ratios[0] == ComplexApprox(ValueType(1, 0)));
  CHECK(grad_new.grads_positions[0][0] == ComplexApprox(ValueType(18.817970466022, -6.5837500306076)));
  CHECK(grad_new.grads_positions[0][1] == ComplexApprox(ValueType(-22.840838391977, 3.9963373883645)));
  CHECK(grad_new.grads_positions[0][2] == ComplexApprox(ValueType(3.8805320617146, 1.5825508129169)));
  CHECK(ratios[1] == ComplexApprox(ValueType(1.6538214581548, 0.54849918598717)));
  CHECK(grad_new.grads_positions[1][0] == ComplexApprox(ValueType(18.817970466022, -6.5837500306076)));
  CHECK(grad_new.grads_positions[1][1] == ComplexApprox(ValueType(-22.840838391977, 3.9963373883645)));
  CHECK(grad_new.grads_positions[1][2] == ComplexApprox(ValueType(3.8805320617146, 1.5825508129169)));
#else
  CHECK(ratios[0] == Approx(1));
  CHECK(grad_new.grads_positions[0][0] == Approx(14.77249702264));
  CHECK(grad_new.grads_positions[0][1] == Approx(-20.385235323777));
  CHECK(grad_new.grads_positions[0][2] == Approx(4.8529516184558));
  CHECK(ratios[1] == Approx(2.3055913093424));
  CHECK(grad_new.grads_positions[1][0] == Approx(14.77249702264));
  CHECK(grad_new.grads_positions[1][1] == Approx(-20.385235323777));
  CHECK(grad_new.grads_positions[1][2] == Approx(4.8529516184558));
#endif

  std::vector<bool> isAccepted(2, true);
  TrialWaveFunction::mw_accept_rejectMove(wf_ref_list, p_ref_list, moved_elec_id, isAccepted);
#if defined(QMC_COMPLEX)
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(0.4351202455204972, 6.665972664860828)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(0.4351202455204972, 6.665972664860828)));
#else
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-0.6365029797784554, 3.141592653589793)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-0.6365029797784554, 3.141592653589793)));
#endif

  TrialWaveFunction::mw_evalGrad(wf_ref_list, p_ref_list, moved_elec_id, grad_old);
#if defined(QMC_COMPLEX)
  CHECK(grad_old.grads_positions[0][0] == ComplexApprox(ValueType(18.817970466022, -6.5837500306076)));
  CHECK(grad_old.grads_positions[0][1] == ComplexApprox(ValueType(-22.840838391977, 3.9963373883645)));
  CHECK(grad_old.grads_positions[0][2] == ComplexApprox(ValueType(3.8805320617146, 1.5825508129169)));
  CHECK(grad_old.grads_positions[1][0] == ComplexApprox(ValueType(18.817970466022, -6.5837500306076)));
  CHECK(grad_old.grads_positions[1][1] == ComplexApprox(ValueType(-22.840838391977, 3.9963373883645)));
  CHECK(grad_old.grads_positions[1][2] == ComplexApprox(ValueType(3.8805320617146, 1.5825508129169)));
#else
  CHECK(grad_old.grads_positions[0][0] == Approx(14.77249702264));
  CHECK(grad_old.grads_positions[0][1] == Approx(-20.385235323777));
  CHECK(grad_old.grads_positions[0][2] == Approx(4.8529516184558));
  CHECK(grad_old.grads_positions[1][0] == Approx(14.77249702264));
  CHECK(grad_old.grads_positions[1][1] == Approx(-20.385235323777));
  CHECK(grad_old.grads_positions[1][2] == Approx(4.8529516184558));
#endif
}

TEST_CASE() [178/537]

qmcplusplus::TEST_CASE	(	"e2iphi"	,
		""	[numerics]
	)

Definition at line 43 of file test_e2iphi.cpp.

{
  test_e2iphi<1, double>();
  test_e2iphi<2, double>();
  test_e2iphi<3, double>();
  test_e2iphi<4, double>();

  test_e2iphi<1, float>();
  test_e2iphi<2, float>();
  test_e2iphi<3, float>();
  test_e2iphi<4, float>();
}

TEST_CASE() [179/537]

qmcplusplus::TEST_CASE	(	"ParallelExecutor<STD> nested case"	,
		""	[concurrency]
	)

Definition at line 43 of file test_ParallelExecutorSTD.cpp.

References REQUIRE(), and TestTask().

{
  int num_threads = 8;
  ParallelExecutor<Executor::STD_THREADS> test_block;
  std::atomic<int> count(0);
  test_block(
      num_threads,
      [num_threads](int task_id, std::atomic<int>& my_count) {
        ParallelExecutor<Executor::STD_THREADS> test_block2;
        test_block2(num_threads, TestTask, std::ref(my_count));
      },
      std::ref(count));
  REQUIRE(count == 64);
}

TEST_CASE() [180/537]

qmcplusplus::TEST_CASE	(	"OutputManager basic"	,
		""	[utilities]
	)

Definition at line 43 of file test_output_manager.cpp.

References DEBUG, HIGH, OutputManagerClass::isDebugActive(), OutputManagerClass::isHighActive(), LOW, REQUIRE(), and OutputManagerClass::setVerbosity().

{
  OutputManagerClass om;

  // Low verbosity
  om.setVerbosity(Verbosity::LOW);
  REQUIRE(om.isDebugActive() == false);
  REQUIRE(om.isHighActive() == false);

  // High verbosity
  om.setVerbosity(Verbosity::HIGH);
  REQUIRE(om.isDebugActive() == false);
  REQUIRE(om.isHighActive() == true);

  // Debug verbosity
  om.setVerbosity(Verbosity::DEBUG);
  REQUIRE(om.isDebugActive() == true);
  REQUIRE(om.isHighActive() == true);
}

TEST_CASE() [181/537]

qmcplusplus::TEST_CASE	(	"FairDivideLow_two"	,
		""	[utilities]
	)

Definition at line 43 of file test_partition.cpp.

References FairDivideLow(), and REQUIRE().

{
  std::vector<int> out;
  FairDivideLow(2, 1, out);
  REQUIRE(out.size() == 2);
  REQUIRE(out[0] == 0);
  REQUIRE(out[1] == 2);

  FairDivideLow(2, 2, out);
  REQUIRE(out.size() == 3);
  REQUIRE(out[0] == 0);
  REQUIRE(out[1] == 1);
  REQUIRE(out[2] == 2);
}

TEST_CASE() [182/537]

qmcplusplus::TEST_CASE	(	"HamiltonianFactory"	,
		""	[hamiltonian]
	)

Definition at line 44 of file test_hamiltonian_factory.cpp.

References WaveFunctionFactory::buildEmptyTWFForTesting(), OHMMS::Controller, createElectronParticleSet(), doc, HamiltonianFactory::getH(), QMCHamiltonian::getOperatorType(), Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), HamiltonianFactory::put(), REQUIRE(), QMCHamiltonian::size(), and QMCHamiltonian::total_size().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto elec_ptr = createElectronParticleSet(simulation_cell);
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);

  auto &ions(*ions_ptr), elec(*elec_ptr);

  ions.setName("ion0");
  ions.create({1});

  HamiltonianFactory::PSetMap particle_set_map;
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));

  RuntimeOptions runtime_options;
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", WaveFunctionFactory::buildEmptyTWFForTesting(runtime_options, "psi0"));

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  const char* hamiltonian_xml = R"(<hamiltonian name="h0" type="generic" target="e">
         <pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
         <pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
         <pairpot type="coulomb" name="ElecIon" source="ion0" target="e"/>
</hamiltonian>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(hamiltonian_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  hf.put(root);


  REQUIRE(hf.getH());
  REQUIRE(hf.getH()->size() == 3);
  REQUIRE(hf.getH()->total_size() == 3);

  REQUIRE(hf.getH()->getOperatorType("ElecElec") == "coulomb");
  REQUIRE(hf.getH()->getOperatorType("ElecIon") == "coulomb");
}

TEST_CASE() [183/537]

qmcplusplus::TEST_CASE	(	"convertUPtrToRefvector"	,
		""	[type_traits]
	)

Definition at line 44 of file test_template_types.cpp.

References CHECK(), convertUPtrToRefVector(), qmcplusplus::Units::charge::e, and qmcplusplus::Units::time::s.

{
  struct Dummy
  {
    double d;
    std::string s;
  };

  struct DerivedDummy : public Dummy
  {
    DerivedDummy() : e(0) {}
    double e;
  };

  struct OtherDummy
  {
    double f;
  };

  UPtrVector<Dummy> uvec;
  for (int i = 0; i < 3; ++i)
    uvec.emplace_back(std::make_unique<Dummy>());

  RefVector<Dummy> rdum(convertUPtrToRefVector(uvec));
  auto rdum2 = convertUPtrToRefVector(uvec);
  CHECK(std::is_same_v<decltype(rdum), decltype(rdum2)>);
  // Testing to make sure meta programming stops potential ambiguous template resolution.
  UPtrVector<DerivedDummy> ddv;
  ddv.emplace_back(std::make_unique<DerivedDummy>());
  ddv.emplace_back(std::make_unique<DerivedDummy>());

  auto dummy_ref_vec = convertUPtrToRefVector(ddv);
  auto d_ref_vec     = convertUPtrToRefVector<Dummy>(ddv);
  auto dd_ref_vec    = convertUPtrToRefVector(ddv);
  CHECK(!std::is_same_v<decltype(d_ref_vec), decltype(dd_ref_vec)>);

  // This should cause a compilation error. a DerivedDummy cannot be converted to an OtherDummy.
  // RefVector<OtherDummy> od_ref_vec = convertUPtrToRefVector<OtherDummy>(ddv);
}

TEST_CASE() [184/537]

qmcplusplus::TEST_CASE	(	"Walker control assign walkers"	,
		""	[drivers][walker_control]
	)

Definition at line 44 of file test_walker_control.cpp.

References WalkerControlMPI::determineNewWalkerPopulation(), qmcplusplus::Units::mass::me, and REQUIRE().

{
  int Cur_pop     = 8;
  int NumContexts = 4;
  std::vector<int> FairOffset(NumContexts + 1);

  // The in loop copy is necessary to support the assert at the end of the swaps.
  // This was important for debugging but will go in a future PR as part of cleaning
  // update determineNewWalkerPopulation
  std::vector<int> NumPerRank = {4, 4, 0, 0};
  std::vector<int> NewNum     = NumPerRank;
  for (int me = 0; me < NumContexts; me++)
  {
    std::vector<int> minus;
    std::vector<int> plus;
    std::vector<int> num_per_rank = NumPerRank;

    //std::cout << "For processor number " << me << std::endl;
    WalkerControlMPI::determineNewWalkerPopulation(Cur_pop, NumContexts, me, num_per_rank, FairOffset, minus, plus);

    REQUIRE(minus.size() == plus.size());
    //output_vector("  Minus: ", minus);

    //output_vector("  Plus: ", plus);

    for (int i = 0; i < plus.size(); i++)
    {
      if (me == plus[i])
        NewNum[plus[i]]--;
    }
    for (int i = 0; i < minus.size(); i++)
    {
      if (me == minus[i])
        NewNum[minus[i]]++;
    }
  }
  //output_vector("New num per node: ", NewNum);

  for (int i = 0; i < NewNum.size(); i++)
  {
    int num = FairOffset[i + 1] - FairOffset[i];
    REQUIRE(NewNum[i] == num);
  }
}

TEST_CASE() [185/537]

qmcplusplus::TEST_CASE	(	"prime number set 64 bit"	,
		""	[utilities]
	)

Definition at line 45 of file test_prime_set.cpp.

References PrimeNumberSet< UIntType >::get(), REQUIRE(), and PrimeNumberSet< UIntType >::size().

{
  PrimeNumberSet<uint64_t> pns;
  //std::cout << "64 bit size = "<< pns.size() << std::endl;
  REQUIRE(pns.size() == 55109);
  REQUIRE(pns[0] == 3);

  std::vector<uint64_t> more_primes;
  // get prime numbers already in the list
  pns.get(1, 2, more_primes);
  REQUIRE(more_primes.size() == 2);
  REQUIRE(more_primes[0] == 5);

  // generate additional prime numbers
  pns.get(55110, 2, more_primes);
  REQUIRE(more_primes.size() == 4);
  REQUIRE(more_primes[2] > pns[55108]);
}

TEST_CASE() [186/537]

qmcplusplus::TEST_CASE	(	"MultiQuinticSpline"	,
		""	[wavefunction][LCAO]
	)

Definition at line 46 of file test_multiquintic_spline.cpp.

References MultiQuinticSpline1D< T >::add_spline(), CHECK(), MultiQuinticSpline1D< T >::evaluate(), MultiQuinticSpline1D< T >::initialize(), and OneDimQuinticSpline< Td, Tg, CTd, CTg >::set().

{
  Vector<double> data(5);
  data[0] = 0.0;
  data[1] = 1.0;
  data[2] = 2.0;
  data[3] = 3.0;
  data[4] = 4.0;

  Vector<double> data2(5);
  data[0] = 2.0;
  data[1] = 9.0;
  data[2] = 1.0;
  data[3] = 2.0;
  data[4] = 0.1;

  auto agrid = std::make_unique<LogGrid<double>>();
  agrid->set(.1, 1.0, 5);

  OneDimQuinticSpline<double> spline1(agrid->makeClone());
  spline1.set(data);
  spline1.spline();

  OneDimQuinticSpline<double> spline2(agrid->makeClone());
  spline2.set(data2);
  spline2.spline();


  MultiQuinticSpline1D<double> m_spline;

  m_spline.initialize(*agrid, 2);
  m_spline.add_spline(0, spline1);
  m_spline.add_spline(1, spline2);


  // Compare the values from the multi-spline routines against the values from
  // the original single-spline routines.

  double u[2];
  double du[2];
  double d2u[2];
  double d3u[2];

  double u1, u2;
  double du1 = 0.0, du2 = 0.0;
  double d2u1 = 0.0, d2u2 = 0.0;
  double d3u1 = 0.0, d3u2 = 0.0;
  for (int i = 0; i < 10; i++)
  {
    double r = 0.08 * i + 0.1;
    m_spline.evaluate(r, u, du, d2u);

    u1 = spline1.splint(r, du1, d2u1);
    u2 = spline2.splint(r, du2, d2u2);

    CHECK(u[0] == Approx(u1));
    CHECK(du[0] == Approx(du1));
    CHECK(d2u[0] == Approx(d2u1));
    CHECK(u[1] == Approx(u2));
    CHECK(du[1] == Approx(du2));
    CHECK(d2u[1] == Approx(d2u2));

    m_spline.evaluate(r, u, du, d2u, d3u);
    u1 = spline1.splint(r, du1, d2u1, d3u1);
    u2 = spline2.splint(r, du2, d2u2, d3u2);

    CHECK(u[0] == Approx(u1));
    CHECK(du[0] == Approx(du1));
    CHECK(d2u[0] == Approx(d2u1));
    CHECK(d3u[0] == Approx(d3u1));
    CHECK(u[1] == Approx(u2));
    CHECK(du[1] == Approx(du2));
    CHECK(d2u[1] == Approx(d2u2));
    CHECK(d3u[1] == Approx(d3u2));
  }
}

TEST_CASE() [187/537]

qmcplusplus::TEST_CASE	(	"Pade2 functor"	,
		""	[wavefunction]
	)

Definition at line 46 of file test_pade_jastrow.cpp.

References qmcplusplus::Units::distance::A, Pade2ndOrderFunctor< T >::A, B(), Pade2ndOrderFunctor< T >::B, qmcplusplus::Units::charge::C, Pade2ndOrderFunctor< T >::C, CHECK(), Pade2ndOrderFunctor< T >::evaluate(), and Pade2ndOrderFunctor< T >::reset().

{
  double A = 0.8;
  double B = 5.0;
  double C = -0.1;
  Pade2ndOrderFunctor<double> pf2("test_functor");
  pf2.A = A;
  pf2.B = B;
  pf2.C = C;
  pf2.reset();

  double r = 1.2;
  double u = pf2.evaluate(r);
  CHECK(u == Approx(0.11657142857142856));
}

TEST_CASE() [188/537]

qmcplusplus::TEST_CASE	(	"ReadFileBuffer_no_file"	,
		""	[hamiltonian]
	)

Definition at line 46 of file test_ecp.cpp.

References ReadFileBuffer::open_file(), and REQUIRE().

{
  ReadFileBuffer buf(NULL);
  bool open_okay = buf.open_file("does_not_exist");
  REQUIRE(open_okay == false);
}

TEST_CASE() [189/537]

qmcplusplus::TEST_CASE	(	"gaussian random array length 2"	,
		""	[particle_base]
	)

Definition at line 46 of file test_random_seq.cpp.

References assignGaussRand(), CHECK(), and qmcplusplus::Units::charge::e.

{
  FakeRandom rg;
  std::vector<double> a(3);
  assignGaussRand(a.data(), 2, rg);

  // assuming RNG input is 0.5
  CHECK(a[0] == Approx(-1.1774100224305424));
  CHECK(a[1] == Approx(1.4419114152535772e-16));
  CHECK(a[2] == Approx(0.0)); // ensure no overflow
}

TEST_CASE() [190/537]

qmcplusplus::TEST_CASE	(	"getSplineBound double"	,
		""	[numerics]
	)

Definition at line 47 of file test_SplineBound.cpp.

{ test_spline_bounds<double>(); }

TEST_CASE() [191/537]

qmcplusplus::TEST_CASE	(	"walker assumptions"	,
		""	[particle]
	)

Currently significant amounts of code assumes that the Walker by default has "Properties" ending with the LOCALPOTENTIAL element.

This opens the door to off by 1 when considering the default size.

Definition at line 47 of file test_walker.cpp.

References ConstantSizeMatrix< T, ALLOC >::cols(), Walker< t_traits, p_traits >::Properties, and REQUIRE().

{
  using WP = WalkerProperties::Indexes;
  MCPWalker w1(1);
  REQUIRE(w1.Properties.cols() == WP::NUMPROPERTIES);
}

TEST_CASE() [192/537]

qmcplusplus::TEST_CASE	(	"getSplineBound float"	,
		""	[numerics]
	)

Definition at line 48 of file test_SplineBound.cpp.

{ test_spline_bounds<float>(); }

TEST_CASE() [193/537]

qmcplusplus::TEST_CASE	(	"RandomNumberControl random in xml"	,
		""	[ohmmsapp]
	)

Definition at line 49 of file test_rng_control.cpp.

References OHMMS::Controller, doc, Libxml2Document::getXPathContext(), RandomNumberControl::initialize(), okay, Libxml2Document::parseFromString(), RandomNumberControl::read(), REQUIRE(), and RandomNumberControl::write().

{
  Communicate* c;
  c = OHMMS::Controller;

  const char* xml_input = R"(<tmp><random seed="0"></random></tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(xml_input);
  REQUIRE(okay);

  RandomNumberControl rnc;

  xmlXPathContextPtr context = doc.getXPathContext();
  rnc.initialize(context);


  rnc.write("rng_out", c);

  RandomNumberControl rnc2;
  rnc2.read("rng_out", c);
  // not sure what to test here - for now make sure it doesn't crash.
}

TEST_CASE() [194/537]

qmcplusplus::TEST_CASE	(	"LocalEnergy"	,
		""	[estimators]
	)

Definition at line 49 of file test_local_energy_est.cpp.

References LocalEnergyEstimator::accumulate(), WalkerConfigurations::begin(), CHECK(), LocalEnergyEstimator::clone(), ParticleSet::create(), MCWalkerConfiguration::createWalkers(), WalkerConfigurations::end(), LocalEnergyEstimator::getName(), REQUIRE(), ScalarEstimatorBase::scalars, and ParticleSet::setName().

{
  QMCHamiltonian H;
  LocalEnergyEstimator le_est(H, false);

  CHECK(le_est.getName() == "LocalEnergyEstimator");

  std::unique_ptr<LocalEnergyEstimator> le_est2{le_est.clone()};
  REQUIRE(le_est2 != nullptr);
  REQUIRE(le_est2.get() != &le_est);

  const SimulationCell simulation_cell;
  MCWalkerConfiguration W(simulation_cell);
  W.setName("electrons");
  W.create({1});
  W.createWalkers(1);

  (*W.begin())->Properties(WP::LOCALENERGY)    = 1.1;
  (*W.begin())->Properties(WP::LOCALPOTENTIAL) = 1.2;

  le_est.accumulate(W, W.begin(), W.end(), 1.0);

  // from enum in LocalEnergyEstimator
  // 0 - ENERGY_INDEX
  // 1 - ENERGY2_INDEX
  // 2 - POTENTIAL_INDEX
  CHECK(le_est.scalars[0].mean() == Approx(1.1));
  REQUIRE(le_est.scalars[1].mean() == le_est.scalars[0].mean2());
  CHECK(le_est.scalars[2].mean() == Approx(1.2));
}

TEST_CASE() [195/537]

qmcplusplus::TEST_CASE	(	"BSpline functor one"	,
		""	[wavefunction]
	)

Definition at line 50 of file test_J1_bspline.cpp.

References BsplineFunctor< REAL >::evaluate(), REQUIRE(), and BsplineFunctor< REAL >::resize().

{
  BsplineFunctor<double> bf("test_functor");

  bf.resize(1);

  double r = 1.2;
  double u = bf.evaluate(r);
  REQUIRE(u == 0.0);
}

TEST_CASE() [196/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald Quasi2D square"	,
		""	[hamiltonian]
	)

Definition at line 50 of file test_ewald_quasi2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, LRCoulombSingleton::QUASI2D, ParticleSet::R, ParticleSet::setName(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0;
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
  const double vmad_sq = -1.95013246;
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.BoxBConds[2] = false; // ppn
  lattice.ndim = 2;
  lattice.R.diagonal(1.0);
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({1});
  elec.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();

  CoulombPBCAA caa(elec, true, false, false);

  double val = caa.evaluate(elec);
  CHECK(val == Approx(vmad_sq));
}

TEST_CASE() [197/537]

qmcplusplus::TEST_CASE	(	"parsewords"	,
		""	[utilities]
	)

Definition at line 50 of file test_parser.cpp.

References parsewords(), and REQUIRE().

{
  ParseCaseVector_t tlist = {// Input string, list of expected tokens, extra  split characters
                             {
                                 "a",
                                 {"a"},
                             },
                             {
                                 "b=",
                                 {"b"},
                             },
                             {
                                 "=c",
                                 {"c"},
                             },
                             {
                                 "d=e",
                                 {"d", "e"},
                             },
                             {
                                 "f,g",
                                 {"f", "g"},
                             },
                             {
                                 "h\ti,j",
                                 {"h", "i", "j"},
                             },
                             {
                                 "k|m",
                                 {"k|m"},
                             },
                             {"n|o", {"n", "o"}, "|"}};
  for (auto& tc : tlist)
  {
    SECTION(string("Parsing string: ") + tc.input)
    {
      vector<string> outlist;
      unsigned int num = parsewords(tc.input.c_str(), outlist, tc.extra_split);
      REQUIRE(num == tc.output.size());
      REQUIRE(outlist.size() == tc.output.size());
      for (int i = 0; i < tc.output.size(); i++)
      {
        REQUIRE(outlist[i] == tc.output[i]);
      }
    }
  }
}

TEST_CASE() [198/537]

qmcplusplus::TEST_CASE	(	"test_timer_stack"	,
		""	[utilities]
	)

Definition at line 51 of file test_timer.cpp.

References TimerManager< TIMER >::createTimer(), TimerManager< TIMER >::current_timer(), REQUIRE(), TimerType< CLOCK >::start(), TimerType< CLOCK >::stop(), and timer_level_coarse.

{
  // Use a local version rather than the global timer_manager, otherwise
  //  changes will persist from test to test.
  FakeTimerManager tm;
  FakeTimer* t1 = tm.createTimer("timer1", timer_level_coarse);
#if defined(ENABLE_TIMERS)
#ifdef USE_STACK_TIMERS
  t1->start();
  REQUIRE(tm.current_timer() == t1);
  t1->stop();
  REQUIRE(tm.current_timer() == NULL);
#endif
#endif
}

TEST_CASE() [199/537]

qmcplusplus::TEST_CASE	(	"PerParticleHamiltonianLogger_sum"	,
		""	[estimators]
	)

Definition at line 51 of file test_PerParticleHamiltonianLogger.cpp.

References CHECK(), PerParticleHamiltonianLogger::collect(), convertUPtrToRefVector(), doc, PerParticleHamiltonianLogger::get_block(), PerParticleHamiltonianLoggerInput::get_to_stdout(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), pset, rank, REQUIRE(), PerParticleHamiltonianLogger::spawnCrowdClone(), PerParticleHamiltonianLogger::startBlock(), walker, and qmcplusplus::hdf::walkers.

{
  std::string_view xml{R"XML(
<PerParticleHamiltonianLogger to_stdout="false"/>
)XML"};

  Libxml2Document doc;
  bool okay = doc.parseFromString(xml);
  REQUIRE(okay);
  xmlNodePtr node = doc.getRoot();
  PerParticleHamiltonianLoggerInput pphli(node);

  CHECK(!pphli.get_to_stdout());

  if (std::filesystem::exists("rank_0_per_particle_log.dat"))
    std::filesystem::remove("rank_0_per_particle_log.dat");

  {
    int rank = 0;
    PerParticleHamiltonianLogger rank_logger(std::move(pphli), rank);

    int ncrowds = 3;

    UPtrVector<OperatorEstBase> crowd_loggers;
    for (int ic = 0; ic < ncrowds; ++ic)
    {
      crowd_loggers.emplace_back(rank_logger.spawnCrowdClone());
    }

    int nwalkers = 3;

    const SimulationCell simulation_cell;
    std::vector<OperatorEstBase::MCPWalker> walkers;
    for (int iw = 0; iw < nwalkers; ++iw)
      walkers.emplace_back(iw, iw, 2);

    std::vector<ParticleSet> psets;
    for (int iw = 0; iw < nwalkers; ++iw)
    {
      psets.emplace_back(simulation_cell);
      ParticleSet& pset = psets.back();
      pset.create({2});
      pset.R[0] = ParticleSet::PosType(0.00000000, 0.00000000, 0.00000000);
      pset.R[1] = ParticleSet::PosType(0.68658058, 0.68658058, 0.68658058);
    }

    std::vector<TrialWaveFunction> wfns;
    std::vector<QMCHamiltonian> hams;

    auto ref_walkers = makeRefVector<OperatorEstBase::MCPWalker>(walkers);
    auto ref_psets   = makeRefVector<ParticleSet>(psets);
    auto ref_wfns    = makeRefVector<TrialWaveFunction>(wfns);
    auto ref_hams    = makeRefVector<QMCHamiltonian>(hams);

    std::vector<MultiWalkerTalker> multi_walker_talkers{{"Talker1", nwalkers},
                                                        {"Talker2", nwalkers},
                                                        {"Talker3", nwalkers}};
    for (auto& crowd_oeb : crowd_loggers)
      for (auto& mwt : multi_walker_talkers)
      {
        auto& crowd_logger = dynamic_cast<PerParticleHamiltonianLogger&>(*crowd_oeb);
        ListenerVector<Real> listener("whatever", crowd_logger.getLogger());
        mwt.registerVector(listener);
      }

    rank_logger.startBlock(100);
    CHECK(rank_logger.get_block() == 1);

    for (auto& mwt : multi_walker_talkers)
      mwt.reportVector();

    FakeRandom<OHMMS_PRECISION_FULL> rng;

    int crowd_id = 0;
    long walker_id = 0;
    for (auto& crowd_oeb : crowd_loggers)
    {
      // Mocking walker ids
      using Walker = typename decltype(ref_walkers)::value_type::type;
      for(Walker& walker : ref_walkers)
  walker.setWalkerID(walker_id++);
      crowd_oeb->accumulate(ref_walkers, ref_psets, ref_wfns, ref_hams, rng);
    }

    RefVector<OperatorEstBase> crowd_loggers_refs = convertUPtrToRefVector(crowd_loggers);
    rank_logger.collect(crowd_loggers_refs);
  }
  // Now that the rank_logger has be destroyed its file must be present
  CHECK(std::filesystem::exists("rank_0_per_particle_log.dat"));
}

TEST_CASE() [200/537]

qmcplusplus::TEST_CASE	(	"FS evaluate"	,
		""	[tools]
	)

reference numbers and simple_Sk.dat created by fs_ref.py

Definition at line 51 of file test_qmcfstool.cpp.

References CHECK(), and QMCAppBase::parse().

{
  using RealType = QMCTraits::RealType;
  using PosType  = QMCTraits::PosType;

  std::unique_ptr<SkParserBase> skparser = std::make_unique<SkParserASCII>();
  std::string filename                   = "simple_Sk.dat";
  skparser->parse(filename);

  QMCFiniteSize qfs(skparser.get());
  qfs.parse(std::string("simple_input.xml"));
  qfs.validateXML();
  qfs.initialize();

  /// reference numbers and simple_Sk.dat created by fs_ref.py
  std::vector<RealType> skr = skparser->get_sk_raw();
  RealType vsum             = qfs.calcPotentialDiscrete(skr);
  CHECK(vsum == Approx(1.0547517220577185));

  std::vector<RealType> sk, skerr;
  skparser->get_sk(sk, skerr);
  RealType vint = qfs.calcPotentialInt(sk);
  CHECK(vint == Approx(1.066688342657357).epsilon(0.001));
}

TEST_CASE() [201/537]

qmcplusplus::TEST_CASE	(	"ProjectData::put no series"	,
		""	[ohmmsapp]
	)

Definition at line 51 of file test_project_data.cpp.

References doc, Libxml2Document::getRoot(), ProjectData::getSeriesIndex(), ProjectData::getTitle(), okay, Libxml2Document::parseFromString(), ProjectData::put(), and REQUIRE().

{
  ProjectData proj;

  const char* xml_input = R"(<project id="test1"></project>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(xml_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  proj.put(root);
  REQUIRE(proj.getSeriesIndex() == 0);
  REQUIRE(proj.getTitle() == std::string("test1"));
}

TEST_CASE() [202/537]

qmcplusplus::TEST_CASE	(	"OMPclass member"	,
		""	[OMP]
	)

Definition at line 51 of file test_class_member.cpp.

References maptest< T >::run().

{
  maptest<double> tester;
  tester.run();
}

TEST_CASE() [203/537]

qmcplusplus::TEST_CASE	(	"particle_attrib_ops_double"	,
		""	[particle_base]
	)

Definition at line 51 of file test_attrib_ops.cpp.

{
  SECTION("dim = 1") { double_test_case<1>(); }
  SECTION("dim = 2") { double_test_case<2>(); }
  SECTION("dim = 3") { double_test_case<3>(); }
  SECTION("dim = 4") { double_test_case<4>(); }
}

TEST_CASE() [204/537]

qmcplusplus::TEST_CASE	(	"QMCUpdate"	,
		""	[drivers]
	)

Definition at line 51 of file test_clone_manager.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), OHMMS::Controller, ParticleSet::create(), MCWalkerConfiguration::createWalkers(), ParticleSet::getSpeciesSet(), QMCUpdateBase::put(), and ParticleSet::setName().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  MCWalkerConfiguration elec(simulation_cell);
  elec.setName("e");
  elec.create({1});
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  FakeRandom rg;

  QMCHamiltonian h;
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  FakeUpdate update(elec, psi, h, rg);

  update.put(NULL);

  //update.resetRun(brancher, estimator_manager);
}

TEST_CASE() [205/537]

qmcplusplus::TEST_CASE	(	"ParallelExecutor<OPENMP> nested case"	,
		""	[concurrency]
	)

Definition at line 51 of file test_ParallelExecutorOPENMP.cpp.

References TestTaskOMP().

{
  int num_threads = 1;
  ParallelExecutor<Executor::OPENMP> test_block;
  int count(0);
  auto nested_tasks = [num_threads](int task_id, int& my_count) {
    ParallelExecutor<Executor::OPENMP> test_block2;
    test_block2(num_threads, TestTaskOMP, std::ref(my_count));
  };
#ifdef _OPENMP
  REQUIRE_THROWS_WITH(test_block(num_threads, nested_tasks, std::ref(count)),
                      Catch::Contains("ParallelExecutor should not be used for nested openmp threading"));
#endif
}

TEST_CASE() [206/537]

qmcplusplus::TEST_CASE	(	"Spherical Harmonics Many"	,
		""	[numerics]
	)

Definition at line 52 of file test_ylm.cpp.

References CHECK(), qmcplusplus::Units::distance::m, qmcplusplus::Units::force::N, and Ylm().

{
  struct Point
  {
    double x;
    double y;
    double z;
  };

  struct YlmValue
  {
    Point p;
    int l;
    int m;
    double y_re;
    double y_im;
  };

#if 0
  // Use gen_ylm.py to create this file to test more values
#include "ylm.inc"
#else
  // Test a small subset of values
  const int N      = 11;
  YlmValue Vals[N] = {
      {{0, 0, 1}, 1, -1, 0, 0},
      {{0.587785, 0, 0.809017}, 1, -1, 0.203076, 0},
      {{0.587785, 0, 0.809017}, 1, 0, 0.395288, 0},
      {{0.951057, 0, 0.309017}, 1, 1, -0.328584, 0},
      {{0.587785, 0, 0.809017}, 2, -2, 0.133454, 0},
      {{0.293893, 0.904508, 0.309017}, 2, -1, 0.0701612, -0.215934},
      {{0.587785, 0, -0.809017}, 2, 0, 0.303888, 0},
      {{0.293893, 0.904508, -0.309017}, 2, 1, 0.0701612, 0.215934},
      {{0.293893, 0.904508, 0.309017}, 2, 2, -0.282661, 0.205365},
      {{-0.475528, -0.345492, -0.809017}, 3, -3, 0.0261823, 0.0805808},
      {{-0.475528, -0.345492, 0.809017}, 4, 4, -0.0427344, 0.0310484},
  };
#endif

  using vec_t = TinyVector<double, 3>;
  for (int i = 0; i < N; i++)
  {
    YlmValue& v = Vals[i];
    vec_t w;
    w[0] = v.p.z; // first component appears to be aligned along the z-axis
    w[1] = v.p.x;
    w[2] = v.p.y;

    std::complex<double> out = Ylm(v.l, v.m, w);
    //printf("%d %d  expected %g %g   actual %g %g\n",v.l,v.m,v.y_re,v.y_im, out.real(), out.imag());
    CHECK(v.y_re == Approx(out.real()));
    CHECK(v.y_im == Approx(out.imag()));
  }
}

TEST_CASE() [207/537]

qmcplusplus::TEST_CASE	(	"array NestedContainers"	,
		""	[OhmmsPETE]
	)

Definition at line 52 of file test_Array.cpp.

References CHECK(), REQUIRE(), Array< T, D, ALLOC >::resize(), and Array< T, D, ALLOC >::size().

{
  Array<std::vector<int>, 1> vec_of_vecs({2});
  vec_of_vecs(0).push_back(123);
  vec_of_vecs.resize(5);
  vec_of_vecs(0).clear();
  vec_of_vecs(0).push_back(123);
  vec_of_vecs.resize(0);
  vec_of_vecs.resize(3);
  vec_of_vecs(0).push_back(123);
  CHECK(vec_of_vecs(0).back() == 123);

  Array<std::vector<int>, 1> vec_copy(vec_of_vecs);
  REQUIRE(vec_copy.size() == 3);
  REQUIRE(vec_copy(0).size() == 1);
  CHECK(vec_copy(0).back() == 123);

  Array<std::vector<int>, 1> vec_assign;
  vec_assign = vec_of_vecs;
  REQUIRE(vec_copy.size() == 3);
  REQUIRE(vec_copy(0).size() == 1);
  CHECK(vec_copy(0).back() == 123);
}

TEST_CASE() [208/537]

qmcplusplus::TEST_CASE	(	"particle_attrib_vector"	,
		""	[particle_base]
	)

Definition at line 52 of file test_particle_attrib.cpp.

References REQUIRE(), Vector< T, Alloc >::resize(), and Vector< T, Alloc >::size().

{
  ParticleAttrib<TinyVector<double, 2>> PA1;
  REQUIRE(PA1.size() == 0);

  PA1.resize(3);
  REQUIRE(PA1.size() == 3);

  PA1[0] = 1.0;
  PA1[1] = 0.0;
  REQUIRE(PA1[0][0] == 1.0);
  REQUIRE(PA1[0][1] == 1.0);
  REQUIRE(PA1[1][0] == 0.0);
}

TEST_CASE() [209/537]

qmcplusplus::TEST_CASE	(	"OneBodyDensityMatricesInput::copy_construction"	,
		""	[estimators]
	)

Definition at line 53 of file test_OneBodyDensityMatricesInput.cpp.

References doc, Libxml2Document::getRoot(), node, obdmi, okay, and Libxml2Document::parseFromString().

{
  using Input = testing::ValidOneBodyDensityMatricesInput;
  Libxml2Document doc;
  bool okay       = doc.parseFromString(Input::xml[Input::valid::SCALE]);
  xmlNodePtr node = doc.getRoot();
  OneBodyDensityMatricesInput obdmi(node);
  static_assert(std::is_copy_constructible_v<OneBodyDensityMatricesInput>);
}

TEST_CASE() [210/537]

qmcplusplus::TEST_CASE	(	"ReadFileBuffer_simple_serial"	,
		""	[hamiltonian]
	)

Definition at line 53 of file test_ecp.cpp.

References ReadFileBuffer::contents(), ReadFileBuffer::length, ReadFileBuffer::open_file(), ReadFileBuffer::read_contents(), and REQUIRE().

{
  // Initializing with no Communicate pointer under MPI,
  //   this will read the file on every node.  Should be okay
  //   for testing purposes.
  ReadFileBuffer buf(NULL);
  bool open_okay = buf.open_file("simple.txt");
  REQUIRE(open_okay == true);

  bool read_okay = buf.read_contents();
  REQUIRE(read_okay);
  REQUIRE(buf.length == 14);
  REQUIRE(std::string("File contents\n") == buf.contents());
}

TEST_CASE() [211/537]

qmcplusplus::TEST_CASE	(	"updateXmlNodes"	,
		""	[drivers]
	)

Definition at line 54 of file test_QMCCostFunctionBase.cpp.

References QMCCostFunctionTest::callUpdateXmlNodes(), comm, OHMMS::Controller, doc, QMCCostFunctionTest::getDoc(), Libxml2Document::getRoot(), getXMLAttributeValue(), okay, Libxml2Document::parseFromString(), REQUIRE(), QMCCostFunctionBase::setRootName(), and QMCCostFunctionBase::setWaveFunctionNode().

{
  const SimulationCell simulation_cell;
  MCWalkerConfiguration w(simulation_cell);
  QMCHamiltonian h;
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);

  Communicate* comm = OHMMS::Controller;

  QMCCostFunctionTest cost(w, psi, h, comm);

  cost.setRootName("tmp");

  const char* wf_xml = R"(
<wavefunction/>
    )";

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_xml);
  REQUIRE(okay);
  cost.setWaveFunctionNode(doc.getRoot());

  cost.callUpdateXmlNodes();
  //cost.printXml();

  xmlXPathContextPtr acontext = xmlXPathNewContext(cost.getDoc());
  OhmmsXPathObject check_elem("//override_variational_parameters", acontext);
  REQUIRE(check_elem.size() == 1);

  std::string href = getXMLAttributeValue(check_elem[0], "href");
  REQUIRE(href == "tmp.vp.h5");

  xmlXPathFreeContext(acontext);
}

TEST_CASE() [212/537]

qmcplusplus::TEST_CASE	(	"accumulator basic float"	,
		""	[estimators]
	)

Definition at line 54 of file test_accumulator.cpp.

{ test_real_accumulator_basic<double>(); }

TEST_CASE() [213/537]

qmcplusplus::TEST_CASE	(	"test_communicate_split_two"	,
		""	[message]
	)

Definition at line 54 of file test_communciate.cpp.

References OHMMS::Controller, REQUIRE(), and Communicate::size().

{
  Communicate* c = OHMMS::Controller;
  if (c->size() >= 2)
  {
    auto c2 = std::make_unique<Communicate>(*c, 2);

    std::vector<int> new_size(2);
    new_size[0] = c->size() / 2;
    new_size[1] = c->size() / 2;

    int midpoint     = c->size() / 2;
    int new_group_id = c->rank() < midpoint ? 0 : 1;
    int new_rank     = c->rank();
    if (c->rank() >= midpoint)
    {
      new_rank -= midpoint;
    }
    // Adjust for odd size - the last group has the extra process
    if (c->size() % 2 == 1)
    {
      new_size[1] = new_size[1] + 1;
    }
    REQUIRE(c2->size() == new_size[new_group_id]);
    REQUIRE(c2->rank() == new_rank);

    if (c->rank() == 0 || c->rank() == midpoint)
    {
      REQUIRE(c2->isGroupLeader() == true);
      auto GroupLeaderComm = c2->getGroupLeaderComm();
      REQUIRE(GroupLeaderComm != nullptr);
      REQUIRE(GroupLeaderComm->size() == 2);
      if (c->rank() == 0)
      {
        REQUIRE(GroupLeaderComm->rank() == 0);
      }
      else
      {
        REQUIRE(GroupLeaderComm->rank() == 1);
      }
    }
    else
    {
      REQUIRE(c2->isGroupLeader() == false);
      REQUIRE(c2->getGroupLeaderComm() == nullptr);
    }
  }
}

TEST_CASE() [214/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald2D body center"	,
		""	[hamiltonian]
	)

Definition at line 54 of file test_ewald2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), dot(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::setName(), LRCoulombSingleton::STRICT2D, LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::STRICT2D;
  const double vmad_bc = -2.7579038;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.ndim = 2;
  lattice.R = 0.0;
  lattice.R.diagonal(1.0);
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  const int npart = 2;
  elec.create({npart});
  // initialize fractional coordinates
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {0.5, 0.5, 0.0};
  // convert to Cartesian coordinates
  for (int i=0;i<npart;i++)
    elec.R[i] = dot(elec.R[i], lattice.R);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.addTable(elec); // !!!! crucial with more than 1 particle
  elec.update();

  CoulombPBCAA caa = CoulombPBCAA(elec, true, false, false);

  double val = caa.evaluate(elec);
  CHECK(val/npart == Approx(vmad_bc));
}

TEST_CASE() [215/537]

qmcplusplus::TEST_CASE	(	"walker HDF read and write"	,
		""	[particle]
	)

Definition at line 54 of file test_walker.cpp.

References Communicate::barrier(), OHMMS::Controller, WalkerConfigurations::createWalkers(), HDFWalkerOutput::dump(), WalkerConfigurations::getActiveWalkers(), okay, Walker< t_traits, p_traits >::R, HDFWalkerInput_0_4::read_hdf5(), REQUIRE(), Communicate::setName(), WalkerConfigurations::setWalkerOffsets(), Communicate::size(), and qmcplusplus::hdf::version.

{
  Communicate* c = OHMMS::Controller;

  const size_t num_ptcls = 1;
  MCPWalker w1(num_ptcls);
  w1.R[0] = 1.0;

  MCPWalker w2(num_ptcls);
  w2.R[0] = 0.5;

  // This method sets ownership to false so class does not attempt to
  // free the walker elements.
  WalkerConfigurations wc_list;
  wc_list.createWalkers(2, num_ptcls);
  wc_list[0]->R = w1.R;
  wc_list[1]->R = w2.R;

  REQUIRE(wc_list.getActiveWalkers() == 2);

  std::vector<int> walker_offset(c->size() + 1);

  walker_offset[0] = 0;
  int offset       = 2;
  for (int i = 0; i < c->size(); i++)
  {
    walker_offset[i + 1] = offset;
    offset += 2;
  }

  wc_list.setWalkerOffsets(walker_offset);

  c->setName("walker_test");
  HDFWalkerOutput hout(num_ptcls, "this string apparently does nothing", c);
  hout.dump(wc_list, 0);

  c->barrier();

  WalkerConfigurations wc_list2;

  HDFVersion version(0, 4);
  HDFWalkerInput_0_4 hinp(wc_list2, num_ptcls, c, version);
  bool okay = hinp.read_hdf5("walker_test.config.h5");
  REQUIRE(okay);

  REQUIRE(wc_list2.getActiveWalkers() == 2);
  for (int i = 0; i < 3; i++)
  {
    REQUIRE(wc_list2[0]->R[0][i] == w1.R[0][i]);
    REQUIRE(wc_list2[1]->R[0][i] == w2.R[0][i]);
  }
}

TEST_CASE() [216/537]

qmcplusplus::TEST_CASE	(	"ReferencePointsInput::makeReferencePointsInput"	,
		""	[estimators]
	)

Definition at line 54 of file test_ReferencePointsInput.cpp.

References CHECK(), doc, Libxml2Document::getRoot(), makeReferencePointsInput(), node, okay, and Libxml2Document::parseFromString().

{
  using Input = testing::ValidReferencePointsInputs;
  std::string value_label;
  Libxml2Document doc;
  bool okay       = doc.parseFromString(Input::xml[0]);
  xmlNodePtr node = doc.getRoot();
  makeReferencePointsInput(node, value_label);
  CHECK(value_label == "referencepoints");
}

TEST_CASE() [217/537]

qmcplusplus::TEST_CASE	(	"FakeRandom noops"	,
		""	[utilities]
	)

Definition at line 54 of file test_FakeRandom.cpp.

References CHECK(), and FakeRandom< T >::set_value().

{
  using DoubleRNG = FakeRandom<double>;
  DoubleRNG rng;
  double expected{2.5};

  rng.set_value(expected);
  CHECK(rng() == Approx(expected));

  rng.init(0);
  CHECK(rng() == Approx(expected));

  rng.seed(1);
  CHECK(rng() == Approx(expected));

  std::vector<DoubleRNG::uint_type> state;
  rng.load(state);
  CHECK(state.empty());
  CHECK(rng() == Approx(expected));

  rng.save(state);
  CHECK(rng() == Approx(expected));
}

TEST_CASE() [218/537]

qmcplusplus::TEST_CASE	(	"spline_function_3"	,
		""	[numerics]
	)

Definition at line 55 of file test_one_dim_cubic_spline.cpp.

References CHECK(), CubicSplineSolve(), and n.

{
  const int n = 3;
  double x[n] = {0.0, 1.0, 2.0};
  double y[n] = {1.0, 2.0, 1.5};
  double y2[n];

  CubicSplineSolve(x, y, n, 1.0, 2.0, y2);

  CHECK(y2[0] == Approx(2.75));
  CHECK(y2[1] == Approx(-5.5));
  CHECK(y2[2] == Approx(10.25));
}

TEST_CASE() [219/537]

qmcplusplus::TEST_CASE	(	"solveGeneralizedEigenvaluesInv"	,
		""	[drivers]
	)

Definition at line 55 of file test_Eigensolver.cpp.

References app_log(), CHECK(), qmcplusplus::Units::force::N, and Eigensolver::solveGeneralizedEigenvalues_Inv().

{
  const int N = 2;
  Matrix<Real> Ovlp(N, N);
  Matrix<Real> Ham(N, N);

  Ovlp(0, 0) = 1.0;
  Ovlp(0, 1) = 0.1;
  Ovlp(1, 0) = 0.15;
  Ovlp(1, 1) = 1.0;

  Ham(0, 0) = -4.0;
  Ham(0, 1) = 0.2;
  Ham(1, 0) = 0.3;
  Ham(1, 1) = 1.0;
  std::vector<Real> ev(N);
  Matrix<Real> evec(N, N);
  Eigensolver::solveGeneralizedEigenvalues_Inv(Ham, Ovlp, ev, evec);
  CHECK(ev[0] == Approx(-4.10958));
  CHECK(ev[1] == Approx(1.00298));
  app_log() << "ev = " << ev[0] << " " << ev[1] << std::endl;

  app_log() << " evec " << evec(0, 0) << " " << evec(0, 1) << std::endl;
  app_log() << " evec " << evec(1, 0) << " " << evec(1, 1) << std::endl;

  CHECK(evec(0, 0) == Approx(-0.98429354));
  CHECK(evec(0, 1) == Approx(0.17653957));
  CHECK(evec(1, 0) == Approx(-0.01992456));
  CHECK(evec(1, 1) == Approx(-0.99980149));
}

TEST_CASE() [220/537]

qmcplusplus::TEST_CASE	(	"TraceManager check_trace_build"	,
		""	[estimators]
	)

Definition at line 55 of file test_trace_manager.cpp.

References TraceSamples< T >::checkout_array(), TraceManager::checkout_complex(), TraceManager::checkout_int(), TraceManager::checkout_real(), and ParticleSet::create().

{
  std::string domain = "domain";
  std::string name   = "name";
  std::string name1  = "name_1";
  std::string name2  = "name_2";
  std::string name3  = "name_3";
  std::string name4  = "name_4";
  int index          = 0;
  int dim            = 3;
  std::string label  = "label";
  Vector<int> vi;
  Vector<double> vr;
  Vector<std::complex<double>> vc;
  // Shape checking code requires size > 0
  TinyVector<int, 4> shape1 = {1, 0, 0, 0};
  TinyVector<int, 4> shape2 = {1, 1, 0, 0};
  TinyVector<int, 4> shape3 = {1, 1, 1, 0};
  TinyVector<int, 4> shape4 = {1, 1, 1, 1};
  const SimulationCell simulation_cell;
  ParticleSet P(simulation_cell);
  P.create({1}); // zero-sized particle set not handled well by TraceManager
  TraceSample<int> tsi(domain, name, index, dim, vi);
  TraceSample<double> tsr(domain, name, index, dim, vr);
  TraceSample<std::complex<double>> tsc(domain, name, index, dim, vc);
  TraceSamples<int> tssi;
  TraceSamples<TraceReal> tssr;
  TraceSamples<TraceComp> tssc;
  TraceBuffer<int> tbi;
  TraceBuffer<TraceReal> tbr;

  auto ai1 = std::unique_ptr<Array<int, 1>>{tssi.checkout_array<1>(domain, name1, shape1)};
  ai1.reset(tssi.checkout_array<1>(P, name, shape1));
  auto ai2 = std::unique_ptr<Array<int, 2>>{tssi.checkout_array<2>(domain, name2, shape2)};
  ai2.reset(tssi.checkout_array<2>(P, name2, shape2));
  auto ai3 = std::unique_ptr<Array<int, 3>>{tssi.checkout_array<3>(domain, name3, shape3)};
  ai3.reset(tssi.checkout_array<3>(P, name3, shape3));
  auto ai4 = std::unique_ptr<Array<int, 4>>{tssi.checkout_array<4>(domain, name4, shape4)};
  ai4.reset(tssi.checkout_array<4>(P, name4, shape4));

  auto ar1 = std::unique_ptr<Array<TraceReal, 1>>{tssr.checkout_array<1>(domain, name1, shape1)};
  ar1.reset(tssr.checkout_array<1>(P, name1, shape1));
  auto ar2 = std::unique_ptr<Array<TraceReal, 2>>{tssr.checkout_array<2>(domain, name2, shape2)};
  ar2.reset(tssr.checkout_array<2>(P, name2, shape2));
  auto ar3 = std::unique_ptr<Array<TraceReal, 3>>{tssr.checkout_array<3>(domain, name3, shape3)};
  ar3.reset(tssr.checkout_array<3>(P, name3, shape3));
  auto ar4 = std::unique_ptr<Array<TraceReal, 4>>{tssr.checkout_array<4>(domain, name4, shape4)};
  ar4.reset(tssr.checkout_array<4>(P, name4, shape4));

  auto ac1 = std::unique_ptr<Array<TraceComp, 1>>{tssc.checkout_array<1>(domain, name1, shape1)};
  ac1.reset(tssc.checkout_array<1>(P, name1, shape1));
  auto ac2 = std::unique_ptr<Array<TraceComp, 2>>{tssc.checkout_array<2>(domain, name2, shape2)};
  ac2.reset(tssc.checkout_array<2>(P, name2, shape2));
  auto ac3 = std::unique_ptr<Array<TraceComp, 3>>{tssc.checkout_array<3>(domain, name3, shape3)};
  ac3.reset(tssc.checkout_array<3>(P, name3, shape3));
  auto ac4 = std::unique_ptr<Array<TraceComp, 4>>{tssc.checkout_array<4>(domain, name4, shape4)};
  ac4.reset(tssc.checkout_array<4>(P, name4, shape4));

  TraceManager tm;
  auto al1 = std::unique_ptr<Array<long, 1>>{tm.checkout_int<1>(name1)};
  al1.reset(tm.checkout_int<1>(domain, name1, 10));
  al1.reset(tm.checkout_int<1>(name1, P));
  auto al2 = std::unique_ptr<Array<long, 2>>{tm.checkout_int<2>(name2, 5, 6)};
  al2.reset(tm.checkout_int<2>(domain, name2, 10, 11));
  al2.reset(tm.checkout_int<2>(name2, P, 11));
  auto al3 = std::unique_ptr<Array<long, 3>>{tm.checkout_int<3>(name3, 5, 6, 7)};
  al3.reset(tm.checkout_int<3>(domain, name3, 10, 11, 12));
  al3.reset(tm.checkout_int<3>(name3, P, 11, 12));
  auto al4 = std::unique_ptr<Array<long, 4>>{tm.checkout_int<4>(name4, 5, 6, 7, 8)};
  al4.reset(tm.checkout_int<4>(domain, name4, 10, 11, 12, 13));
  al4.reset(tm.checkout_int<4>(name4, P, 11, 12, 13));
  ar1.reset(tm.checkout_real<1>(name1));
  ar1.reset(tm.checkout_real<1>(domain, name1, 10));
  ar1.reset(tm.checkout_real<1>(name1, P));
  ar2.reset(tm.checkout_real<2>(name2, 5, 6));
  ar2.reset(tm.checkout_real<2>(domain, name2, 10, 11));
  ar2.reset(tm.checkout_real<2>(name2, P, 11));
  ar3.reset(tm.checkout_real<3>(name3, 5, 6, 7));
  ar3.reset(tm.checkout_real<3>(domain, name3, 10, 11, 12));
  ar3.reset(tm.checkout_real<3>(name3, P, 11, 12));
  ar4.reset(tm.checkout_real<4>(name4, 5, 6, 7, 8));
  ar4.reset(tm.checkout_real<4>(domain, name4, 10, 11, 12, 13));
  ar4.reset(tm.checkout_real<4>(name4, P, 11, 12, 13));

  ac1.reset(tm.checkout_complex<1>(name1));
  ac1.reset(tm.checkout_complex<1>(domain, name1, 10));
  ac1.reset(tm.checkout_complex<1>(name1, P));
  ac2.reset(tm.checkout_complex<2>(name2, 5, 6));
  ac2.reset(tm.checkout_complex<2>(domain, name2, 10, 11));
  ac2.reset(tm.checkout_complex<2>(name2, P, 11));
  ac3.reset(tm.checkout_complex<3>(name3, 5, 6, 7));
  ac3.reset(tm.checkout_complex<3>(domain, name3, 10, 11, 12));
  ac3.reset(tm.checkout_complex<3>(name3, P, 11, 12));
  ac4.reset(tm.checkout_complex<4>(name4, 5, 6, 7, 8));
  ac4.reset(tm.checkout_complex<4>(domain, name4, 10, 11, 12, 13));
  ac4.reset(tm.checkout_complex<4>(name4, P, 11, 12, 13));
}

TEST_CASE() [221/537]

qmcplusplus::TEST_CASE	(	"Density Estimator evaluate exception"	,
		""	[hamiltonian]
	)

Definition at line 56 of file test_density_estimator.cpp.

References DensityEstimator::evaluate(), DensityEstimator::getClassName(), REQUIRE(), and DensityEstimator::resetTargetParticleSet().

{
  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);
  DensityEstimator density_estimator(elec);
  REQUIRE(density_estimator.getClassName() == "DensityEstimator");
  // empty function
  density_estimator.resetTargetParticleSet(elec);
  // check exception is thrown when weights are not defined
  CHECK_THROWS_AS(density_estimator.evaluate(elec), std::invalid_argument);
}

TEST_CASE() [222/537]

qmcplusplus::TEST_CASE	(	"accumulator basic double"	,
		""	[estimators]
	)

Definition at line 56 of file test_accumulator.cpp.

{ test_real_accumulator_basic<double>(); }

TEST_CASE() [223/537]

qmcplusplus::TEST_CASE	(	"Vector simple intializer list"	,
		""	[OhmmsPETE]
	)

Definition at line 56 of file test_Vector.cpp.

References CHECK().

{
  //empty list should work
  Vector<int> vec_int{};
  Vector<double> vec_double{5.0, 4.0, 3.0, 2.0, 1.0};
  CHECK(vec_double[0] == Approx(5.0));
  CHECK(vec_double[4] == Approx(1.0));
}

TEST_CASE() [224/537]

qmcplusplus::TEST_CASE	(	"SpaceGridInputs::parseXML::axes"	,
		""	[estimators]
	)

Definition at line 57 of file test_SpaceGridInput.cpp.

References CHECK(), checkVec(), doc, SpaceGridInput::get_axis_grids(), SpaceGridInput::get_axis_labels(), SpaceGridInput::get_axis_p1s(), SpaceGridInput::get_axis_scales(), SpaceGridInput::get_origin_fraction(), SpaceGridInput::get_origin_p1(), SpaceGridInput::get_origin_p2(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), REQUIRE(), and ValidSpinDensityInput::xml.

{
  using Real = double;
  using input = qmcplusplus::testing::ValidSpaceGridInput;
  auto& input_xml = input::xml[input::WITH_STEP];
  Libxml2Document doc;

  bool okay = doc.parseFromString(input_xml);
  REQUIRE(okay);
  xmlNodePtr node = doc.getRoot();

  SpaceGridInput sgi(node);

  auto& axis_p1 = sgi.get_axis_p1s();
  CHECK(checkVec(axis_p1, {"r1","r2","r3"}));
  auto& axis_scale = sgi.get_axis_scales();
  CHECK(checkVec(axis_scale, {6.9,6.9,6.9}));
  auto& axis_label = sgi.get_axis_labels();
  CHECK(checkVec(axis_label, {"r","phi","theta"}));
  auto& axis_grid = sgi.get_axis_grids();
  qmcplusplus::AxisGrid<Real> expected_1({
                                10,
                            }, //ndom_int
                            {
                                1,
                            }, //ndu_int
                            {
                                0.1,
                            },  //du_int
                            0,  //umin
                            1,  //umax
                            10, //odu
                            {
                                0,
                                1,
                                2,
                                3,
                                4,
                                5,
                                6,
                                7,
                                8,
                                9,
                            }, //gmap
                            {
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                                1,
                            },   //ndu_per_interval
    10); //dimensions
  CHECK(axis_grid[0] == expected_1);
  CHECK(sgi.get_origin_p1() == "ion1");
  CHECK(sgi.get_origin_p2().empty());
  CHECK(sgi.get_origin_fraction() == 0.0);
}

TEST_CASE() [225/537]

qmcplusplus::TEST_CASE	(	"kcontainer at twist in 3D"	,
		""	[longrange]
	)

Definition at line 57 of file test_kcontainer.cpp.

References CHECK(), qmcplusplus::Units::charge::e, KContainer::kpts, KContainer::kpts_cart, lattice, and KContainer::updateKLists().

{
  const int ndim    = 3;
  const double alat = 1.0;
  const double blat = 2 * M_PI / alat;

  // twist one shell of kvectors
  const double kc = blat + 1e-6;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.R.diagonal(1.0);
  lattice.set(lattice.R); // compute Rv and Gv from R

  KContainer klists;

  PosType twist;
  twist[0] = 0.1;
  klists.updateKLists(lattice, kc, ndim, twist);
  CHECK(klists.kpts.size() == 1);
  CHECK(klists.kpts_cart[0][0] == Approx(blat * (twist[0] - 1)));

  twist = {-0.5, 0, 0.5};
  klists.updateKLists(lattice, kc, ndim, twist);
  int gvecs[3][3] = {{0, 0, -1}, {1, 0, -1}, {1, 0, 0}};
  CHECK(klists.kpts.size() == 3);
  for (int ik = 0; ik < klists.kpts.size(); ik++)
    for (int ldim = 0; ldim < ndim; ldim++)
      CHECK(klists.kpts_cart[ik][ldim] == Approx(blat * (twist[ldim] + gvecs[ik][ldim])));
}

TEST_CASE() [226/537]

qmcplusplus::TEST_CASE	(	"VectorSoaContainer copy constructor"	,
		""	[OhmmsSoA]
	)

Definition at line 57 of file test_vector_soa.cpp.

References CHECK(), and VectorSoaContainer< T, D, Alloc >::copyIn().

{
  Vector<TinyVector<double, 3>> R(4);
  VectorSoaContainer<double, 3> RSoA(4);

  R[0] = TinyVector<double, 3>(0.00000000, 0.00000000, 0.00000000);
  R[1] = TinyVector<double, 3>(1.68658058, 1.68658058, 1.68658058);
  R[2] = TinyVector<double, 3>(3.37316115, 3.37316115, 0.00000000);
  R[3] = TinyVector<double, 3>(5.05974172, 5.05974172, 1.68658058);

  RSoA.copyIn(R);

  VectorSoaContainer<double, 3> rsoa_copy(RSoA);

  // more importantly this test shall not leak memory

  //check out value
  CHECK(rsoa_copy[1][0] == Approx(1.68658058));
  CHECK(rsoa_copy[1][1] == Approx(1.68658058));
  CHECK(rsoa_copy[1][2] == Approx(1.68658058));
}

TEST_CASE() [227/537]

qmcplusplus::TEST_CASE	(	"StdRandom clone"	,
		""	[utilities]
	)

Definition at line 57 of file test_StdRandom.cpp.

References CHECK(), and StdRandom< T >::init().

{
  using DoubleRNG = StdRandom<double>;
  DoubleRNG rng;

  rng.init(111);
  std::vector<double> rng_doubles(100, 0.0);
  for (auto& elem : rng_doubles)
    elem = rng();

  std::vector<DoubleRNG::uint_type> state1;
  rng.save(state1);

  std::stringstream stream1;
  rng.write(stream1);

  auto rng2 = rng.makeClone();
  std::vector<DoubleRNG::uint_type> state2;
  rng2->save(state2);

  CHECK(state1.size() == state2.size());
  CHECK(state1 == state2);

  std::stringstream stream2;
  rng2->write(stream2);

  CHECK(stream1.str() == stream2.str());

  CHECK((*rng2)() == rng());
  CHECK((*rng2)() == rng());
}

TEST_CASE() [228/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerCrowd PerParticleHamiltonianLogger integration"	,
		""	[estimators]
	)

Definition at line 58 of file test_EstimatorManagerCrowd.cpp.

References EstimatorManagerCrowd::accumulate(), EstimatorManagerInput::append(), ProjectData::BATCH, CHECK(), comm, OHMMS::Controller, convertUPtrToRefVector(), qmcplusplus::testing::createEstimatorManagerNewVMCInputXML(), emi(), emn, estimators_doc, RefVectorWithLeader< T >::getLeader(), EstimatorManagerNew::getNumEstimators(), EstimatorManagerNew::getNumScalarEstimators(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ham, hamiltonian_pool, QMCHamiltonian::informOperatorsOfListener(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), QMCHamiltonian::mw_evaluate(), ParticleSet::mw_update(), qmcplusplus::hdf::num_walkers, particle_pool, pset, EstimatorManagerCrowd::registerListeners(), QMCHamiltonian::saveProperty(), test_project, twf, walker, qmcplusplus::hdf::walkers, and wavefunction_pool.

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;

  using namespace testing;
  Libxml2Document estimators_doc = createEstimatorManagerNewVMCInputXML();
  EstimatorManagerInput emi(estimators_doc.getRoot());


  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset = *(particle_pool.getParticleSet("e"));
  // This is where the pset properties "properies" gain the different hamiltonian operator values.
  auto hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);

  auto& twf = *(wavefunction_pool.getWaveFunction("wavefunction"));
  auto& ham = *(hamiltonian_pool.getPrimary());

  ham.informOperatorsOfListener();

  PerParticleHamiltonianLoggerInput pphli;
  emi.append(std::move(pphli));

  EstimatorManagerNew emn(comm, std::move(emi), ham, pset, twf);

  CHECK(emn.getNumEstimators() == 3);
  CHECK(emn.getNumScalarEstimators() == 0);

  // We repeat a bunch of test_QMCHamiltonian here to get things set up.

  UPtrVector<QMCHamiltonian> hams;
  UPtrVector<TrialWaveFunction> twfs;
  std::vector<ParticleSet> psets;

  int num_walkers   = 4;
  int num_electrons = particle_pool.getParticleSet("e")->getTotalNum();
  int num_ions      = particle_pool.getParticleSet("ion")->getTotalNum();

  for (int iw = 0; iw < num_walkers; ++iw)
  {
    psets.emplace_back(pset);
    psets.back().randomizeFromSource(*particle_pool.getParticleSet("ion"));
    twfs.emplace_back(twf.makeClone(psets.back()));
    hams.emplace_back(hamiltonian_pool.getPrimary()->makeClone(psets.back(), *twfs.back()));
  }

  EstimatorManagerCrowd emc(emn);

  using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>;

  std::vector<MCPWalker> walkers(num_walkers, MCPWalker(pset.getTotalNum()));

  for (auto& walker : walkers)
  {
    walker.R          = pset.R;
    walker.spins      = pset.spins;
    walker.Properties = pset.Properties;
    walker.registerData();
    walker.DataSet.allocate();
  }

  auto walker_refs = makeRefVector<MCPWalker>(walkers);
  RefVectorWithLeader<MCPWalker> walker_list{walker_refs[0], walker_refs};

  auto p_refs = makeRefVector<ParticleSet>(psets);
  RefVectorWithLeader<ParticleSet> p_list{p_refs[0], p_refs};

  ResourceCollection pset_res("test_pset_res");
  p_list.getLeader().createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> pset_lock(pset_res, p_list);

  auto twf_refs = convertUPtrToRefVector(twfs);
  RefVectorWithLeader<TrialWaveFunction> twf_list{twf_refs[0], twf_refs};

  ResourceCollection wfc_res("test_wfc_res");
  twf_list.getLeader().createResource(wfc_res);
  ResourceCollectionTeamLock<TrialWaveFunction> mw_wfc_lock(wfc_res, twf_list);

  auto ham_refs = convertUPtrToRefVector(hams);
  RefVectorWithLeader<QMCHamiltonian> ham_list(ham_refs[0], ham_refs);

  ResourceCollection ham_res("test_ham_res");
  ham_list.getLeader().createResource(ham_res);
  ResourceCollectionTeamLock<QMCHamiltonian> mw_ham_lock(ham_res, ham_list);

  emc.registerListeners(ham_list);

  //   Setup RNG
  FakeRandom<OHMMS_PRECISION_FULL> rng;

  // Without this QMCHamiltonian::mw_evaluate segfaults
  // Because the CoulombPBCAA hamiltonian component has PtclRhoK (StructFact) that is invalid.
  ParticleSet::mw_update(p_list);

  QMCHamiltonian::mw_evaluate(ham_list, twf_list, p_list);

  auto savePropertiesIntoWalker = [](QMCHamiltonian& ham, MCPWalker& walker) {
    ham.saveProperty(walker.getPropertyBase());
  };
  for (int iw = 0; iw < num_walkers; ++iw)
    savePropertiesIntoWalker(*(hams[iw]), walkers[iw]);

  emc.accumulate(walker_refs, p_refs, twf_refs, ham_refs, rng);
}

TEST_CASE() [229/537]

qmcplusplus::TEST_CASE	(	"NonLocalECPotential"	,
		""	[hamiltonian]
	)

Definition at line 58 of file test_NonLocalECPotential.cpp.

References SpeciesSet::addAttribute(), NonLocalECPotential::addComponent(), SpeciesSet::addSpecies(), ParticleSet::addTable(), Matrix< T, Alloc >::begin(), CHECK(), Matrix< T, Alloc >::cols(), comm, OHMMS::Controller, TestNonLocalECPotential::copyGridUnrotatedForTest(), ParticleSet::create(), NonLocalECPotential::createResource(), ParticleSet::createResource(), ParticleSet::createSK(), TestNonLocalECPotential::didGridChange(), qmcplusplus::testing::getParticularListener(), ParticleSet::getSpeciesSet(), lattice, NonLocalECPotential::makeClone(), TestNonLocalECPotential::mw_evaluateImpl(), qmcplusplus::hdf::num_walkers, okay, ECPComponentBuilder::pp_nonloc, ParticleSet::R, ECPComponentBuilder::read_pp_file(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), NonLocalECPotential::setRandomGenerator(), and ParticleSet::update().

{
  using Real         = QMCTraits::RealType;
  using FullPrecReal = QMCTraits::FullPrecRealType;
  using Position     = QMCTraits::PosType;
  using testing::getParticularListener;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(20.0);
  lattice.LR_dim_cutoff = 15;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);

  ParticleSet ions(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0] = {0.0, 1.0, 0.0};
  ions.R[1] = {0.0, -1.0, 0.0};

  SpeciesSet& ion_species                         = ions.getSpeciesSet();
  int index_species                               = ion_species.addSpecies("Na");
  int index_charge                                = ion_species.addAttribute("charge");
  int index_atomic_number                         = ion_species.addAttribute("atomic_number");
  ion_species(index_charge, index_species)        = 1;
  ion_species(index_atomic_number, index_species) = 1;
  ions.createSK();
  ions.resetGroups(); // test_ecp.cpp claims this is needed
  ions.update();      // elsewhere its implied this is needed

  ParticleSet ions2(ions);
  ions2.update();

  ParticleSet elec(simulation_cell);
  elec.setName("elec");
  elec.create({2, 1});
  elec.R[0] = {0.4, 0.0, 0.0};
  elec.R[1] = {1.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  int dnIdx                  = tspecies.addSpecies("d");
  chargeIdx                  = tspecies.addAttribute("charge");
  massIdx                    = tspecies.addAttribute("mass");
  tspecies(chargeIdx, dnIdx) = -1;
  tspecies(massIdx, dnIdx)   = 1.0;

  elec.createSK();
  elec.resetGroups();
  const int ei_table_index = elec.addTable(ions);
  elec.update();

  ParticleSet elec2(elec);
  elec2.update();

  RefVector<ParticleSet> ptcls{elec, elec2};
  RefVectorWithLeader<ParticleSet> p_list(elec, ptcls);

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  TrialWaveFunction psi2(runtime_options);
  RefVectorWithLeader<TrialWaveFunction> twf_list(psi, {psi, psi2});

  bool doForces = false;
  bool use_DLA  = false;

  NonLocalECPotential nl_ecp(ions, elec, psi, doForces, use_DLA);

  int num_walkers = 2;
  int max_values  = 10;
  Matrix<Real> local_pots(num_walkers, max_values);
  Matrix<Real> local_pots2(num_walkers, max_values);

  ResourceCollection pset_res("test_pset_res");
  elec.createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> pset_lock(pset_res, p_list);

  std::vector<ListenerVector<Real>> listeners;
  listeners.emplace_back("nonlocalpotential", getParticularListener(local_pots));
  listeners.emplace_back("nonlocalpotential", getParticularListener(local_pots2));

  Matrix<Real> ion_pots(num_walkers, max_values);
  Matrix<Real> ion_pots2(num_walkers, max_values);

  std::vector<ListenerVector<Real>> ion_listeners;
  ion_listeners.emplace_back("nonlocalpotential", getParticularListener(ion_pots));
  ion_listeners.emplace_back("nonlocalpotential", getParticularListener(ion_pots2));


  // This took some time to sort out from the multistage mess of put and clones
  // but this accomplishes in a straight forward way what I interpret to be done by that code.
  Communicate* comm = OHMMS::Controller;
  ECPComponentBuilder ecp_comp_builder("test_read_ecp", comm, 4, 1);

  bool okay = ecp_comp_builder.read_pp_file("Na.BFD.xml");
  REQUIRE(okay);
  UPtr<NonLocalECPComponent> nl_ecp_comp = std::move(ecp_comp_builder.pp_nonloc);
  nl_ecp.addComponent(0, std::move(nl_ecp_comp));
  UPtr<OperatorBase> nl_ecp2_ptr = nl_ecp.makeClone(elec2, psi2);
  auto& nl_ecp2                  = dynamic_cast<NonLocalECPotential&>(*nl_ecp2_ptr);

  StdRandom<FullPrecReal> rng(10101);
  StdRandom<FullPrecReal> rng2(10201);
  nl_ecp.setRandomGenerator(&rng);
  nl_ecp2.setRandomGenerator(&rng2);

  RefVector<OperatorBase> nl_ecps{nl_ecp, nl_ecp2};
  RefVectorWithLeader<OperatorBase> o_list(nl_ecp, nl_ecps);
  ResourceCollection nl_ecp_res("test_nl_ecp_res");
  nl_ecp.createResource(nl_ecp_res);
  ResourceCollectionTeamLock<OperatorBase> nl_ecp_lock(nl_ecp_res, o_list);

  // Despite what test_ecp.cpp says this does not need to be done.
  // I think because of the pp
  testing::TestNonLocalECPotential::copyGridUnrotatedForTest(nl_ecp);
  testing::TestNonLocalECPotential::copyGridUnrotatedForTest(nl_ecp2);

  CHECK(!testing::TestNonLocalECPotential::didGridChange(nl_ecp));

  ListenerOption<Real> listener_opt{listeners, ion_listeners};
  testing::TestNonLocalECPotential::mw_evaluateImpl(nl_ecp, o_list, twf_list, p_list, false, listener_opt, true);

  // I'd like to see this gone when legacy drivers are dropped but for now we'll check against
  // the single particle API
  auto value = o_list[0].evaluateDeterministic(p_list[0]);

  CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(value));
  CHECK(std::accumulate(local_pots2.begin(), local_pots2.begin() + local_pots2.cols(), 0.0) == Approx(value));
  CHECK(std::accumulate(ion_pots.begin(), ion_pots.begin() + ion_pots.cols(), 0.0) == Approx(-2.1047365665));
  CHECK(std::accumulate(ion_pots2.begin(), ion_pots2.begin() + ion_pots2.cols(), 0.0) == Approx(-2.1047365665));

  CHECK(!testing::TestNonLocalECPotential::didGridChange(nl_ecp));

  elec.R[0] = {0.5, 0.0, 2.0};
  elec.update();

  testing::TestNonLocalECPotential::mw_evaluateImpl(nl_ecp, o_list, twf_list, p_list, false, listener_opt, true);

  CHECK(!testing::TestNonLocalECPotential::didGridChange(nl_ecp));
  auto value2 = o_list[0].evaluateDeterministic(elec);

  CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(value2));
  // check the second walker which will be unchanged.
  CHECK(std::accumulate(local_pots2[1], local_pots2[1] + local_pots2.cols(), 0.0) == Approx(value));

  // Randomizing grid does nothing for Na pp
  testing::TestNonLocalECPotential::mw_evaluateImpl(nl_ecp, o_list, twf_list, p_list, false, listener_opt, false);
  auto value3 = o_list[0].evaluateDeterministic(p_list[0]);
  CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(value3));
}

TEST_CASE() [230/537]

qmcplusplus::TEST_CASE	(	"DiracMatrix_inverse"	,
		""	[wavefunction][fermion]
	)

Definition at line 58 of file test_DiracMatrix.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), TestMatrix1::fillInput(), TestMatrix1::fillInverse(), DiracMatrix< T_FP >::invert_transpose(), TestMatrix1::logDet(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  DiracMatrix<ValueType> dm;

  Matrix<ValueType> a, a_T, a_inv;
  LogValue log_value;
  a.resize(3, 3);
  a_T.resize(3, 3);
  a_inv.resize(3, 3);

  TestMatrix1::fillInput(a);

  simd::transpose(a.data(), a.rows(), a.cols(), a_T.data(), a_T.rows(), a_T.cols());
  dm.invert_transpose(a_T, a_inv, log_value);
  CHECK(log_value == LogComplexApprox(TestMatrix1::logDet()));

  Matrix<ValueType> b;
  b.resize(3, 3);

  TestMatrix1::fillInverse(b);

  auto check_matrix_result = checkMatrix(a_inv, b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [231/537]

qmcplusplus::TEST_CASE	(	"gaussian random array length 3"	,
		""	[particle_base]
	)

Definition at line 58 of file test_random_seq.cpp.

References assignGaussRand(), CHECK(), and qmcplusplus::Units::charge::e.

{
  FakeRandom rg;
  std::vector<double> a(4);
  assignGaussRand(a.data(), 3, rg);

  // assuming RNG input is 0.5
  CHECK(a[0] == Approx(-1.1774100224305424));
  CHECK(a[1] == Approx(1.4419114152535772e-16));
  CHECK(a[2] == Approx(-1.1774100224305424));
  CHECK(a[3] == Approx(0.0)); // ensure no overflow
}

TEST_CASE() [232/537]

qmcplusplus::TEST_CASE	(	"FairDivideLow_three"	,
		""	[utilities]
	)

Definition at line 58 of file test_partition.cpp.

References FairDivideLow(), and REQUIRE().

{
  std::vector<int> out;
  FairDivideLow(3, 1, out);
  REQUIRE(out.size() == 2);
  REQUIRE(out[0] == 0);
  REQUIRE(out[1] == 3);

  FairDivideLow(3, 2, out);
  REQUIRE(out.size() == 3);
  REQUIRE(out[0] == 0);
  REQUIRE(out[1] == 1);
  REQUIRE(out[2] == 3);

  FairDivideLow(3, 3, out);
  REQUIRE(out.size() == 4);
  REQUIRE(out[0] == 0);
  REQUIRE(out[1] == 1);
  REQUIRE(out[2] == 2);
  REQUIRE(out[3] == 3);
}

TEST_CASE() [233/537]

qmcplusplus::TEST_CASE	(	"Estimator adhoc addVector operator"	,
		""	[estimators]
	)

Definition at line 60 of file test_manager.cpp.

References REQUIRE().

{
  int num_scalars = 3;
  std::vector<double> vec_a{1.0, 2.0, 3.0};
  std::vector<double> vec_b{2.0, 3.0, 4.0};
  std::vector<std::vector<double>> est{vec_a, vec_b};
  auto addVectors = [](const auto& vec_a, const auto& vec_b) {
    std::vector<ScalarEstimatorBase::RealType> result_vector(vec_a.size(), 0.0);
    for (int i = 0; i < vec_a.size(); ++i)
      result_vector[i] = vec_a[i] + vec_b[i];
    return result_vector;
  };

  std::vector<double> reduced_scalars(num_scalars);
  reduced_scalars = std::accumulate(est.begin(), est.end(), std::vector<double>(num_scalars, 0.0), addVectors);
  std::vector<double> correct{3.0, 5.0, 7.0};
  REQUIRE(reduced_scalars == correct);
}

TEST_CASE() [234/537]

qmcplusplus::TEST_CASE	(	"periodic_bulk_bconds"	,
		""	[lattice]
	)

Lattice is defined but Open BC is also used.

Definition at line 60 of file test_ParticleBConds.cpp.

References DTD_BConds< T, D, SC >::apply_bc(), CrystalLattice< T, D >::BoxBConds, CHECK(), Tensor< T, D >::diagonal(), OHMMS_PRECISION, CrystalLattice< T, D >::R, REQUIRE(), CrystalLattice< T, D >::reset(), and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds = false; // Open BC
  Lattice.R.diagonal(0.4);
  Lattice.reset();

  CHECK(Lattice.Volume == Approx(0.4 * 0.4 * 0.4));

  DTD_BConds<OHMMS_PRECISION, 3, SUPERCELL_BULK> bcond(Lattice);

  vec_t v1(0.0, 0.0, 0.0);

  OHMMS_PRECISION r2 = bcond.apply_bc(v1);
  REQUIRE(r2 == 0.0);

  vec_t v2(0.5, 0.0, 0.0);
  r2 = bcond.apply_bc(v2);
  CHECK(r2 == Approx(0.01));
}

TEST_CASE() [235/537]

qmcplusplus::TEST_CASE	(	"MomentumDistribution::MomentumDistribution"	,
		""	[estimators]
	)

Definition at line 61 of file test_MomentumDistribution.cpp.

References ProjectData::BATCH, CHECK(), comm, OHMMS::Controller, crowd, doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), lattice, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), qmcplusplus::testing::makeTestLattice(), node, oeba, okay, Libxml2Document::parseFromString(), particle_pool, pset, test_project, MomentumDistributionTests::testCopyConstructor(), and wavefunction_pool.

{
  // clang-format: off
  const char* xml = R"(
<estimator type="MomentumDistribution" name="nofk" samples="5" kmax="3"/>
)";
  // clang-format: on

  // Read xml into input object
  Libxml2Document doc;
  bool okay = doc.parseFromString(xml);
  if (!okay)
    throw std::runtime_error("cannot parse MomentumDistributionInput section");
  xmlNodePtr node = doc.getRoot();
  MomentumDistributionInput mdi(node);

  // Instantiate other dependencies (internal QMCPACK objects)
  auto lattice = testing::makeTestLattice();
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm;
  comm = OHMMS::Controller;

  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset      = *(particle_pool.getParticleSet("e"));
  DataLocality dl = DataLocality::crowd;

  // Build from input
  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);

  CHECK(md.twist[0] == Approx(0.0));
  CHECK(md.twist[1] == Approx(0.0));
  CHECK(md.twist[2] == Approx(0.0));
  CHECK(md.kPoints.size() == 27);

  // make sure there is something in mds data
  using namespace testing;
  OEBAccessor oeba(md);
  oeba[0] = 1.0;

  MomentumDistributionTests mdt;
  mdt.testCopyConstructor(md);
}

TEST_CASE() [236/537]

qmcplusplus::TEST_CASE	(	"Gaussian Combo"	,
		""	[numerics]
	)

Definition at line 61 of file test_gaussian_basis.cpp.

References GaussianCombo< T >::addGaussian(), CHECK(), GaussianCombo< T >::d2Y, GaussianCombo< T >::d3Y, GaussianCombo< T >::df(), GaussianCombo< T >::dY, GaussianCombo< T >::evaluate(), GaussianCombo< T >::evaluateAll(), GaussianCombo< T >::evaluateWithThirdDeriv(), GaussianCombo< T >::f(), REQUIRE(), GaussianCombo< T >::size(), and GaussianCombo< T >::Y.

{
  GaussianCombo<real_type> gc(0, false);

  // STO-3G for H
  gc.addGaussian(0.15432897, 3.42525091);
  gc.addGaussian(0.53532814, 0.62391373);
  gc.addGaussian(0.44463454, 0.16885540);

  REQUIRE(gc.size() == 3);

  real_type r = 1.3;
  real_type f = gc.f(r);
  //std::cout << "f = " << f << std::endl << std::endl;
  CHECK(f == Approx(0.556240444149480));

  f = gc.evaluate(r, 1.0 / r);
  CHECK(f == Approx(0.556240444149480));

  real_type df = gc.df(r);
  CHECK(df == Approx(-0.661028435778766));

  gc.evaluateAll(r, 1.0 / r);
  CHECK(gc.Y == Approx(0.556240444149480));
  CHECK(gc.dY == Approx(-0.661028435778766));
  CHECK(gc.d2Y == Approx(0.643259180749128));

  gc.evaluateWithThirdDeriv(r, 1.0 / r);
  CHECK(gc.Y == Approx(0.556240444149480));
  CHECK(gc.dY == Approx(-0.661028435778766));
  CHECK(gc.d2Y == Approx(0.643259180749128));
  CHECK(gc.d3Y == Approx(-0.896186412781167));
}

TEST_CASE() [237/537]

qmcplusplus::TEST_CASE	(	"test_loop_control"	,
		""	[utilities]
	)

Definition at line 62 of file test_runtime_manager.cpp.

References RunTimeControl< CLOCK >::checkStop(), RunTimeControl< CLOCK >::generateStopMessage(), REQUIRE(), RunTimeControl< CLOCK >::runtime_padding(), LoopTimer< CLOCK >::start(), and LoopTimer< CLOCK >::stop().

{
  // fake clock advances every time "now" is called
  LoopTimer<FakeChronoClock> loop;
  int max_cpu_secs = 9;
  RunTimeManager<FakeChronoClock> rm; // fake clock = 1
  RunTimeControl<FakeChronoClock> rc(rm, max_cpu_secs, "dummy", false);
  rc.runtime_padding(1.0);
  REQUIRE(!rc.checkStop(loop)); // fake clock = 2

  loop.start(); // fake clock = 3
  loop.stop();  // fake clock = 4
  // fake clock = 5
  // estimated time with margin and padding =  1.0 sec/it * 1.1 + 1.0 (pad) = 2.1
  // remaining = 9 - 4.0 = 5.0  enough time for another loop.
  REQUIRE(!rc.checkStop(loop));

  loop.start(); // fake clock = 6
  loop.stop();  // fake clock = 7
  // fake clock = 8
  // estimated time with margin and padding = 1.0 sec/it * 1.1 + 1.0 = 2.1
  // remaining = 9 - 8.0 = 1.0  not enough time for another loop
  REQUIRE(rc.checkStop(loop));

  std::string msg = rc.generateStopMessage("QMC", 2);
  REQUIRE(msg.size() > 0);
}

TEST_CASE() [238/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A BCC H Ewald3D"	,
		""	[hamiltonian]
	)

Definition at line 62 of file test_coulomb_pbcAA_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evalConsts(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, and ParticleSet::setName().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.77945227);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.88972614, 1.88972614, 1.88972614};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();

  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);

  CoulombPBCAA caa(ions, false, false, false);

  // Background charge term
  double consts = caa.evalConsts();
  CHECK(consts == Approx(-1.690675)); // not validated

  double val = caa.evaluate(elec);
  CHECK(val == Approx(-0.963074)); // not validated

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
}

TEST_CASE() [239/537]

qmcplusplus::TEST_CASE	(	"integrateListeners"	,
		""	[hamiltonian]
	)

QMCHamiltonian + Hamiltonians with listeners integration test.

Definition at line 62 of file test_QMCHamiltonian.cpp.

References Matrix< T, Alloc >::begin(), CHECK(), comm, OHMMS::Controller, convertUPtrToRefVector(), copy(), Matrix< T, Alloc >::end(), generate_test_data, qmcplusplus::testing::getParticularListener(), qmcplusplus::testing::getSummingListener(), hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::makeHamWithEEEI(), QMCHamiltonian::mw_evaluate(), QMCHamiltonian::mw_registerKineticListener(), QMCHamiltonian::mw_registerLocalEnergyListener(), QMCHamiltonian::mw_registerLocalIonPotentialListener(), QMCHamiltonian::mw_registerLocalPotentialListener(), ParticleSet::mw_update(), qmcplusplus::hdf::num_walkers, particle_pool, pset_target, and wavefunction_pool.

{
  RuntimeOptions runtime_options;
  Communicate* comm = OHMMS::Controller;

  auto particle_pool     = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool = MinimalWaveFunctionPool::make_diamondC_1x1x1(runtime_options, comm, particle_pool);
  auto hamiltonian_pool  = MinimalHamiltonianPool::makeHamWithEEEI(comm, particle_pool, wavefunction_pool);
  auto& pset_target      = *(particle_pool.getParticleSet("e"));
  //auto& species_set        = pset_target.getSpeciesSet();
  //auto& spo_map            = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap();
  auto& trial_wavefunction = *(wavefunction_pool.getPrimary());

  UPtrVector<QMCHamiltonian> hams;
  UPtrVector<TrialWaveFunction> twfs;
  std::vector<ParticleSet> psets;

  // This must be done before clones otherwise the clone particle sets do not have the correct state.
  hamiltonian_pool.getPrimary()->informOperatorsOfListener();


  int num_walkers   = 4;
  int num_electrons = particle_pool.getParticleSet("e")->getTotalNum();
  int num_ions      = particle_pool.getParticleSet("ion")->getTotalNum();

  for (int iw = 0; iw < num_walkers; ++iw)
  {
    psets.emplace_back(pset_target);
    psets.back().randomizeFromSource(*particle_pool.getParticleSet("ion"));
    twfs.emplace_back(trial_wavefunction.makeClone(psets.back()));
    hams.emplace_back(hamiltonian_pool.getPrimary()->makeClone(psets.back(), *twfs.back()));
  }

  RefVector<QMCHamiltonian> ham_refs = convertUPtrToRefVector(hams);
  RefVectorWithLeader<QMCHamiltonian> ham_list{ham_refs[0], ham_refs};

  ResourceCollection ham_res("test_ham_res");
  ham_list.getLeader().createResource(ham_res);
  ResourceCollectionTeamLock<QMCHamiltonian> ham_lock(ham_res, ham_list);

  Matrix<Real> kinetic(num_walkers, num_electrons);
  Matrix<Real> local_pots(num_walkers, num_electrons);
  Matrix<Real> local_nrg(num_walkers, num_electrons);
  Matrix<Real> ion_pots(num_walkers, num_ions);

  using testing::getParticularListener;
  using testing::getSummingListener;

  ListenerVector<Real> listener_kinetic("kinetic", getSummingListener(kinetic));
  QMCHamiltonian::mw_registerKineticListener(ham_list.getLeader(), listener_kinetic);
  ListenerVector<Real> listener_potential("potential", getSummingListener(local_pots));
  QMCHamiltonian::mw_registerLocalPotentialListener(ham_list.getLeader(), listener_potential);
  ListenerVector<Real> listener_energy("local_energy", getSummingListener(local_nrg));
  QMCHamiltonian::mw_registerLocalEnergyListener(ham_list.getLeader(), listener_energy);
  ListenerVector<Real> listener_ion_potential("ion_potential", getSummingListener(ion_pots));
  QMCHamiltonian::mw_registerLocalIonPotentialListener(ham_list.getLeader(), listener_ion_potential);

  auto p_refs = makeRefVector<ParticleSet>(psets);
  RefVectorWithLeader<ParticleSet> p_list{p_refs[0], p_refs};

  ResourceCollection pset_res("test_pset_res");
  p_list.getLeader().createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> pset_lock(pset_res, p_list);

  auto twf_refs = convertUPtrToRefVector(twfs);
  RefVectorWithLeader<TrialWaveFunction> twf_list{twf_refs[0], twf_refs};

  ResourceCollection wfc_res("test_wfc_res");
  twf_list.getLeader().createResource(wfc_res);
  ResourceCollectionTeamLock<TrialWaveFunction> mw_wfc_lock(wfc_res, twf_list);

  // Otherwise we'll get no kinetic energy values
  p_refs[0].get().L[0] = 1.0;
  p_refs[1].get().L[1] = 1.0;
  p_refs[2].get().L[2] = 1.0;
  p_refs[3].get().L[3] = 1.0;

  if constexpr (generate_test_data)
  {
    std::cout << "QMCHamiltonian-registerListeners initialize psets with:\n{";

    for (int iw = 0; iw < num_walkers; ++iw)
    {
      //psets.emplace_back(pset_target);
      std::cout << "{";
      for (auto r : p_refs[iw].get().R)
        std::cout << NativePrint(r) << ",";
      std::cout << "},\n";
    }
    std::cout << "}\n";
  }
  else
  {
    std::vector<ParticleSet::ParticlePos> deterministic_rs = {
        {
            {0.515677886, 0.9486072745, -1.17423246},
            {-0.3166678423, 1.376550506, 1.445290031},
            {1.96071365, 2.47265689, 1.051449486},
            {0.745853269, 0.5551359072, 4.080774681},
            {-0.3515016103, -0.5192222523, 0.9941510909},
            {-0.8354426872, 0.7071638258, -0.3409843552},
            {0.4386044751, 1.237378731, 2.331874152},
            {2.125850717, 0.3221067321, 0.5825731561},
        },
        {
            {-0.4633736785, 0.06318772224, -0.8580153742},
            {-1.174926354, -0.6276503679, 0.07458759314},
            {1.327618206, 2.085829379, 1.415749862},
            {0.9114727103, 0.1789183931, -0.08135540251},
            {-2.267908723, 0.802928773, 0.9522812957},
            {1.502715257, -1.84493529, 0.2805620469},
            {3.168934617, 0.1348337978, 1.371092768},
            {0.8310229518, 1.070827168, 1.18016733},
        },
        {
            {-0.04847732172, -1.201739871, -1.700527771},
            {0.1589259538, -0.3096047065, -2.066626415},
            {2.255976232, 1.629132391, -0.8024446773},
            {2.534792993, 3.121092901, 1.609780703},
            {-0.2892376071, -0.152022511, -2.727613712},
            {0.2477154804, 0.5039232765, 2.995702733},
            {3.679345099, 3.037770313, 2.808899306},
            {0.6418578532, 1.935944544, 1.515637954},
        },
        {
            {0.91126951, 0.0234699242, 1.442297821},
            {-0.9240061217, -0.1014997844, 0.9081020061},
            {1.887794866, 2.210192703, 2.209118551},
            {2.758945014, -1.21140421, 1.3337907},
            {0.376540703, 0.3485486555, 0.9056881595},
            {-0.3512770187, -0.4056820917, -2.068499576},
            {0.5358460986, 2.720153363, 1.41999706},
            {2.284020089, 1.173071915, 1.044597715},
        },
    };
    for (int iw = 0; iw < num_walkers; ++iw)
    {
      p_refs[iw].get().R = deterministic_rs[iw];
    }
  }

  ParticleSet::mw_update(p_list);

  auto energies = QMCHamiltonian::mw_evaluate(ham_list, twf_list, p_list);

  CHECK(ham_list[0].getLocalEnergy() == energies[0]);
  CHECK(ham_list[1].getLocalEnergy() == energies[1]);
  CHECK(ham_list[0].getLocalEnergy() == p_list[0].PropertyList[WP::LOCALENERGY]);
  CHECK(ham_list[1].getLocalEnergy() == p_list[1].PropertyList[WP::LOCALENERGY]);

  if constexpr (generate_test_data)
  {
    std::vector<Real> vector_kinetic;
    std::copy(kinetic.begin(), kinetic.end(), std::back_inserter(vector_kinetic));
    std::cout << " size kinetic: " << vector_kinetic.size() << '\n';
    std::cout << " std::vector<Real> kinetic_ref_vector = " << NativePrint(vector_kinetic) << ";\n";

    std::vector<Real> vector_pots;
    std::copy(local_pots.begin(), local_pots.end(), std::back_inserter(vector_pots));
    std::cout << " size potentials: " << vector_pots.size() << '\n';
    std::cout << " std::vector<Real> potential_ref_vector = " << NativePrint(vector_pots) << ";\n";

    std::vector<Real> vector_ions;
    std::copy(ion_pots.begin(), ion_pots.end(), std::back_inserter(vector_ions));
    std::cout << " size ion potentials: " << vector_ions.size() << '\n';
    std::cout << " std::vector<Real> ion_potential_ref_vector = " << NativePrint(vector_ions) << ";\n";
  }
  else
  {
    std::vector<Real> kinetic_ref_vector = {
        -0.5, -0, -0,   -0, -0, -0, -0, -0, -0, -0.5, -0, -0,   -0, -0, -0, -0,
        -0,   -0, -0.5, -0, -0, -0, -0, -0, -0, -0,   -0, -0.5, -0, -0, -0, -0,
    };
    std::vector<Real> potential_ref_vector = {
        -0.4304472804, -0.2378402054, -0.9860844016, -0.08201235533, -0.8099648952, -0.9536881447, -0.4498806596,
        -0.4415832162, -0.9407452345, -0.6449454427, -2.240605593,   -1.194514155,  0.04097786546, -0.1860728562,
        -0.1374063194, -0.8808210492, 0.3020428121,  0.3772183955,   -0.112801373,  -0.5531326532, 0.4633262753,
        0.3185032904,  0.3001851439,  -0.4555109739, -0.2190704495,  -0.7140043378, -1.641614318,  0.1718038917,
        -0.7621642947, 0.2606962323,  -0.1486036181, -1.001747012,
    };
    std::vector<Real> ion_potential_ref_vector = {
        0.04332125187, 0.173753351, -0.9332901239, -1.323815107, 1.695662975, 0.5990064144, 0.1634206772, -1.207304001,
    };

    std::size_t num_data = num_electrons * num_walkers;
    for (std::size_t id = 0; id < num_data; ++id)
    {
      INFO("id : " << id);
      CHECK(kinetic_ref_vector[id] == Approx(kinetic(id)));
    }

    for (std::size_t id = 0; id < num_data; ++id)
    {
      INFO("id : " << id);
      CHECK(potential_ref_vector[id] == Approx(local_pots(id)));
    }

    std::size_t num_data_ions = num_ions * num_walkers;
    for (std::size_t id = 0; id < num_data_ions; ++id)
    {
      INFO("id : " << id);
      CHECK(ion_potential_ref_vector[id] == Approx(ion_pots(id)));
    }

    // When only EE and EI coulomb potentials the local energy is just the sum of
    // the local_pots and kinetic
    auto sum_local_pots = std::accumulate(local_pots.begin(), local_pots.end(), 0.0);
    auto sum_kinetic    = std::accumulate(kinetic.begin(), kinetic.end(), 0.0);
    auto sum_local_nrg  = std::accumulate(local_nrg.begin(), local_nrg.end(), 0.0);
    CHECK(sum_local_nrg == Approx(sum_local_pots + sum_kinetic));

    // Here we test consistency between the per particle energies and the per hamiltonian energies
    typename decltype(energies)::value_type hamiltonian_local_nrg_sum = 0.0;
    typename decltype(energies)::value_type energies_sum = 0.0;
    for (int iw = 0; iw < num_walkers; ++iw) {
      hamiltonian_local_nrg_sum += ham_list[iw].getLocalEnergy();
      energies_sum += energies[iw];
    }

    // the QMCHamiltonian.getLocalEnergy() contains the ion_potential as well.
    sum_local_nrg += std::accumulate(ion_pots.begin(), ion_pots.end(), 0.0);
    CHECK(sum_local_nrg == Approx(hamiltonian_local_nrg_sum));
    CHECK(sum_local_nrg == Approx(energies_sum));
  }
}

TEST_CASE() [240/537]

qmcplusplus::TEST_CASE	(	"VMCBatched::calc_default_local_walkers"	,
		""	[drivers]
	)

Definition at line 62 of file test_VMCBatched.cpp.

References ProjectData::BATCH, test_project, and VMCBatchedTest::testCalcDefaultLocalWalkers().

{
  using namespace testing;
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  VMCBatchedTest vbt(test_project);
  vbt.testCalcDefaultLocalWalkers();
}

TEST_CASE() [241/537]

qmcplusplus::TEST_CASE	(	"Pade Jastrow"	,
		""	[wavefunction]
	)

Definition at line 63 of file test_pade_jastrow.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), RadialJastrowBuilder::buildComponent(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSet::G, Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::L, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  ParticleSet ions_(simulation_cell);
  ParticleSet elec_(simulation_cell);

  // Need 1 electron and 1 proton, somehow
  ions_.setName("ion");
  ions_.create({1});
  ions_.R[0] = {0.0, 0.0, 0.0};
  elec_.setName("elec");
  elec_.create({2, 0});
  elec_.R[0]                   = {-0.28, 0.0225, -2.709};
  elec_.R[1]                   = {-1.08389, 1.9679, -0.0128914};
  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  int massIdx                  = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  tspecies(massIdx, upIdx)     = 1;
  tspecies(massIdx, downIdx)   = 1;

  const char* particles = R"(<tmp>
<jastrow name="Jee" type="Two-Body" function="pade">
  <correlation speciesA="u" speciesB="u">
        <var id="juu_b" name="B">0.1</var>
  </correlation>
</jastrow>
</tmp>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr jas1 = xmlFirstElementChild(root);

  // cusp = -0.25
  // r_ee = 3.42050023755
  RadialJastrowBuilder jastrow(c, elec_);
  std::unique_ptr<WaveFunctionComponent> jas(jastrow.buildComponent(jas1));

  // update all distance tables
  elec_.update();

  double logpsi_real = std::real(jas->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(-1.862821769493147));
}

TEST_CASE() [242/537]

qmcplusplus::TEST_CASE	(	"DiracMatrixComputeCUDA_different_batch_sizes"	,
		""	[wavefunction][fermion]
	)

Definition at line 63 of file test_DiracMatrixComputeCUDA.cpp.

References qmcplusplus::Units::distance::A, CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), qmcplusplus::syclBLAS::copy_n(), Matrix< T, Alloc >::data(), DiracMatrixComputeCUDA< VALUE_FP >::invert_transpose(), log_values(), DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), queue, and Matrix< T, Alloc >::resize().

{
  OffloadPinnedMatrix<double> mat_a;
  mat_a.resize(4, 4);
  std::vector<double> A{2, 5, 8, 7, 5, 2, 2, 8, 7, 5, 6, 6, 5, 4, 4, 8};
  std::copy_n(A.data(), 16, mat_a.data());
  OffloadPinnedVector<std::complex<double>> log_values;
  log_values.resize(1);
  OffloadPinnedMatrix<double> inv_mat_a;
  inv_mat_a.resize(4, 4);
  compute::Queue<PlatformKind::CUDA> queue;
  DiracMatrixComputeCUDA<double> dmcc;

  dmcc.invert_transpose(queue, mat_a, inv_mat_a, log_values);


  OffloadPinnedMatrix<double> mat_b;
  mat_b.resize(4, 4);
  double invA[16]{-0.08247423, -0.26804124, 0.26804124, 0.05154639,  0.18556701,  -0.89690722, 0.39690722,  0.13402062,
                  0.24742268,  -0.19587629, 0.19587629, -0.15463918, -0.29896907, 1.27835052,  -0.77835052, 0.06185567};
  std::copy_n(invA, 16, mat_b.data());

  auto check_matrix_result = checkMatrix(inv_mat_a, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  OffloadPinnedMatrix<double> mat_a2;
  mat_a2.resize(4, 4);
  std::copy_n(A.begin(), 16, mat_a2.data());
  OffloadPinnedMatrix<double> inv_mat_a2;
  inv_mat_a2.resize(4, 4);

  RefVector<const OffloadPinnedMatrix<double>> a_mats{mat_a, mat_a2};
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats{inv_mat_a, inv_mat_a2};

  log_values.resize(2);
  dmcc.mw_invertTranspose(queue, a_mats, inv_a_mats, log_values);

  check_matrix_result = checkMatrix(inv_mat_a, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  check_matrix_result = checkMatrix(inv_mat_a2, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  CHECK(log_values[0] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
  CHECK(log_values[1] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));

  OffloadPinnedMatrix<double> mat_a3;
  mat_a3.resize(4, 4);
  std::copy_n(A.begin(), 16, mat_a3.data());
  OffloadPinnedMatrix<double> inv_mat_a3;
  inv_mat_a3.resize(4, 4);

  a_mats[1] = mat_a3;

  RefVector<const OffloadPinnedMatrix<double>> a_mats3{mat_a, mat_a2, mat_a3};
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats3{inv_mat_a, inv_mat_a2, inv_mat_a3};

  log_values.resize(3);
  dmcc.mw_invertTranspose(queue, a_mats3, inv_a_mats3, log_values);

  check_matrix_result = checkMatrix(inv_mat_a, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  check_matrix_result = checkMatrix(inv_mat_a2, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
  check_matrix_result = checkMatrix(inv_mat_a3, mat_b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  CHECK(log_values[0] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
  CHECK(log_values[1] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
  CHECK(log_values[2] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
}

TEST_CASE() [243/537]

qmcplusplus::TEST_CASE	(	"OutputManager output"	,
		""	[utilities]
	)

Definition at line 63 of file test_output_manager.cpp.

References app_debug, app_error(), app_log(), app_out, app_summary(), DEBUG, debug_out, err_out, HIGH, init_string_output(), LOW, outputManager, REQUIRE(), reset_string_output(), OutputManagerClass::setVerbosity(), and summary_out.

{
  init_string_output();

  // Low verbosity
  outputManager.setVerbosity(Verbosity::LOW);

  app_summary() << "test1";
  app_log() << "test2";
  app_debug() << "test3";
  app_error() << "test4";
  REQUIRE(summary_out.str() == "test1");
  REQUIRE(app_out.str() == "");
  REQUIRE(debug_out.str() == "");
  REQUIRE(err_out.str() == "ERROR test4");

  reset_string_output();

  // High verbosity
  outputManager.setVerbosity(Verbosity::HIGH);

  app_summary() << "test5";
  app_log() << "test6";
  app_debug() << "test7";
  app_error() << "test8";
  REQUIRE(summary_out.str() == "test5");
  REQUIRE(app_out.str() == "test6");
  REQUIRE(debug_out.str() == "");
  REQUIRE(err_out.str() == "ERROR test8");

  reset_string_output();

  // Debug verbosity
  outputManager.setVerbosity(Verbosity::DEBUG);

  app_summary() << "test9";
  app_log() << "testA";
  app_debug() << "testB";
  app_error() << "testC";
  REQUIRE(summary_out.str() == "test9");
  REQUIRE(app_out.str() == "testA");
  REQUIRE(debug_out.str() == "testB");
  REQUIRE(err_out.str() == "ERROR testC");
}

TEST_CASE() [244/537]

qmcplusplus::TEST_CASE	(	"symmetric_distance_table OpenBC"	,
		""	[particle]
	)

make sure getCoordinates().getAllParticlePos() is updated no matter SoA or AoS.

Definition at line 64 of file test_ParticleSet.cpp.

References ParticleSet::addTable(), CHECK(), ParticleSet::create(), DynamicCoordinates::getAllParticlePos(), ParticleSet::getCoordinates(), DistanceTableAA::getDistances(), ParticleSet::getDistTableAA(), ParticleSet::R, ParticleSet::setName(), and ParticleSet::update().

{
  const SimulationCell simulation_cell;
  ParticleSet source(simulation_cell);

  source.setName("electrons");

  source.create({2});
  source.R[0] = {0.0, 1.0, 2.0};
  source.R[1] = {1.1, 1.0, 3.2};
  source.update();
  /// make sure getCoordinates().getAllParticlePos() is updated no matter SoA or AoS.
  CHECK(source.getCoordinates().getAllParticlePos()[0][1] == Approx(1.0));
  CHECK(source.getCoordinates().getAllParticlePos()[1][2] == Approx(3.2));

  const int TableID = source.addTable(source);
  source.update();
  const auto& d_aa      = source.getDistTableAA(TableID);
  const auto& aa_dists  = d_aa.getDistances();
  const auto& aa_displs = d_aa.getDisplacements();

  CHECK(aa_dists[1][0] == Approx(1.62788206));
  CHECK(aa_displs[1][0][0] == Approx(-1.1));
  CHECK(aa_displs[1][0][1] == Approx(0.0));
  CHECK(aa_displs[1][0][2] == Approx(-1.2));
}

TEST_CASE() [245/537]

qmcplusplus::TEST_CASE	(	"applyCuspInfo"	,
		""	[wavefunction]
	)

Definition at line 65 of file test_soa_cusp_corr.cpp.

References LCAOrbitalSet::C, CHECK(), computeRadialPhiBar(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, SPOSet::getOrbitalSetSize(), Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), LCAOrbitalSet::isIdentity(), LCAOrbitalSet::isOMPoffload(), LCAOrbitalSet::myBasisSet, okay, Libxml2Document::parse(), readCuspInfo(), XMLParticleParser::readXML(), removeSTypeOrbitals(), REQUIRE(), Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), and splitPhiEta().

{
  Communicate* c = OHMMS::Controller;

  Libxml2Document doc;
  bool okay = doc.parse("hcn.structure.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& ions(*ions_ptr);
  XMLParticleParser parse_ions(ions);
  OhmmsXPathObject particleset_ion("//particleset[@name='ion0']", doc.getXPathContext());
  REQUIRE(particleset_ion.size() == 1);
  parse_ions.readXML(particleset_ion[0]);

  REQUIRE(ions.groups() == 3);
  REQUIRE(ions.R.size() == 3);
  ions.update();

  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& elec(*elec_ptr);
  XMLParticleParser parse_elec(elec);
  OhmmsXPathObject particleset_elec("//particleset[@name='e']", doc.getXPathContext());
  REQUIRE(particleset_elec.size() == 1);
  parse_elec.readXML(particleset_elec[0]);

  REQUIRE(elec.groups() == 2);
  REQUIRE(elec.R.size() == 14);

  elec.R = 0.0;

  elec.addTable(ions);
  elec.update();

  Libxml2Document doc2;
  okay = doc2.parse("hcn.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root2 = doc2.getRoot();

  WaveFunctionComponentBuilder::PSetMap particle_set_map;
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

  SPOSetBuilderFactory bf(c, elec, particle_set_map);

  OhmmsXPathObject MO_base("//determinantset", doc2.getXPathContext());
  REQUIRE(MO_base.size() == 1);

  const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
  auto& bb(*bb_ptr);

  OhmmsXPathObject slater_base("//determinant", doc2.getXPathContext());
  auto sposet = bb.createSPOSet(slater_base[0]);

  LCAOrbitalSet& lcob = dynamic_cast<LCAOrbitalSet&>(*sposet);

  LCAOrbitalSet phi("phi", std::unique_ptr<LCAOrbitalSet::basis_type>(lcob.myBasisSet->makeClone()),
                    lcob.getOrbitalSetSize(), lcob.isIdentity(), lcob.isOMPoffload());

  LCAOrbitalSet eta("eta", std::unique_ptr<LCAOrbitalSet::basis_type>(lcob.myBasisSet->makeClone()),
                    lcob.getOrbitalSetSize(), lcob.isIdentity(), lcob.isOMPoffload());

  *(eta.C) = *(lcob.C);
  *(phi.C) = *(lcob.C);


  int num_center = 3;
  std::vector<bool> corrCenter(num_center, "true");

  // N is first atom
  int center_idx = 0;

  using RealType = QMCTraits::RealType;

  splitPhiEta(center_idx, corrCenter, phi, eta);

  // 1S orbital on N
  CHECK((*phi.C)(0, 0) == Approx(1.00180500));
  CHECK((*eta.C)(0, 0) == Approx(0.0));

  int orbital_set_size = 7;
  Matrix<CuspCorrectionParameters> info;
  info.resize(num_center, orbital_set_size);
  okay = readCuspInfo("hcn_downdet.cuspInfo.xml", "downdet", orbital_set_size, info);

  REQUIRE(okay);
  Vector<RealType> xgrid;
  Vector<RealType> rad_orb;
  int ngrid = 10;
  xgrid.resize(ngrid);
  for (int i = 0; i < ngrid; i++)
  {
    xgrid[i] = 0.012 * (i + 1);
  }

  rad_orb.resize(ngrid);

  int mo_idx = 0;
  computeRadialPhiBar(&elec, &ions, mo_idx, center_idx, &phi, xgrid, rad_orb, info(center_idx, mo_idx));

  // Comparisons generated from gen_cusp_corr.py
  //  Center  0  MO 0 rc =  0.07691307008
  CHECK(rad_orb[0] == Approx(9.1266186340)); // x = 0.012
  CHECK(rad_orb[1] == Approx(8.3939106599)); // x = 0.024
  CHECK(rad_orb[2] == Approx(7.7213972780)); // x = 0.036
  CHECK(rad_orb[3] == Approx(7.1039662640)); // x = 0.048
  CHECK(rad_orb[4] == Approx(6.5370601478)); // x = 0.06
  CHECK(rad_orb[5] == Approx(6.0165935481)); // x = 0.072
  CHECK(rad_orb[6] == Approx(5.5390213984)); // x = 0.084
  CHECK(rad_orb[7] == Approx(5.1023814795)); // x = 0.096
  CHECK(rad_orb[8] == Approx(4.7033287383)); // x = 0.108
  CHECK(rad_orb[9] == Approx(4.3370522377)); // x = 0.12


  mo_idx = 1;
  computeRadialPhiBar(&elec, &ions, mo_idx, center_idx, &phi, xgrid, rad_orb, info(center_idx, mo_idx));

  //  Center  0  MO 1 rc =  0.060909477888
  CHECK(rad_orb[0] == Approx(-0.0099816961)); // x = 0.012
  CHECK(rad_orb[1] == Approx(-0.0092950723)); // x = 0.024
  CHECK(rad_orb[2] == Approx(-0.0086498844)); // x = 0.036
  CHECK(rad_orb[3] == Approx(-0.0080440071)); // x = 0.048
  CHECK(rad_orb[4] == Approx(-0.0074778482)); // x = 0.06
  CHECK(rad_orb[5] == Approx(-0.0069529708)); // x = 0.072
  CHECK(rad_orb[6] == Approx(-0.0064707256)); // x = 0.084
  CHECK(rad_orb[7] == Approx(-0.0060313791)); // x = 0.096
  CHECK(rad_orb[8] == Approx(-0.0056312867)); // x = 0.108
  CHECK(rad_orb[9] == Approx(-0.0052652668)); // x = 0.12


  // Reset the MO matrices for another center

  *(eta.C) = *(lcob.C);
  *(phi.C) = *(lcob.C);


  // C is second atom
  center_idx = 1;
  splitPhiEta(center_idx, corrCenter, phi, eta);

  // 1S orbital on N
  CHECK((*phi.C)(0, 0) == Approx(0.0));
  CHECK((*eta.C)(0, 0) == Approx(1.00180500));

  mo_idx = 0;
  computeRadialPhiBar(&elec, &ions, mo_idx, center_idx, &phi, xgrid, rad_orb, info(center_idx, mo_idx));

  //  Center  1  MO 0 rc =  0.105
  CHECK(rad_orb[0] == Approx(0.0017535517)); // x = 0.012
  CHECK(rad_orb[1] == Approx(0.0016496533)); // x = 0.024
  CHECK(rad_orb[2] == Approx(0.0015544835)); // x = 0.036
  CHECK(rad_orb[3] == Approx(0.0014678130)); // x = 0.048
  CHECK(rad_orb[4] == Approx(0.0013891000)); // x = 0.06
  CHECK(rad_orb[5] == Approx(0.0013175785)); // x = 0.072
  CHECK(rad_orb[6] == Approx(0.0012523246)); // x = 0.084
  CHECK(rad_orb[7] == Approx(0.0011923038)); // x = 0.096
  CHECK(rad_orb[8] == Approx(0.0011364095)); // x = 0.108
  CHECK(rad_orb[9] == Approx(0.0010837868)); // x = 0.12


  removeSTypeOrbitals(corrCenter, lcob);

  CHECK((*lcob.C)(0, 0) == Approx(0.0));
  CHECK((*lcob.C)(0, 1) == Approx(0.0));
  CHECK((*lcob.C)(0, 2) == Approx(0.0));
  CHECK((*lcob.C)(0, 3) != 0.0);
}

TEST_CASE() [246/537]

qmcplusplus::TEST_CASE	(	"Vector nested intializer list"	,
		""	[OhmmsPETE]
	)

Definition at line 65 of file test_Vector.cpp.

References CHECK(), and qmcplusplus::Units::second.

{
  Vector<TinyVector<double, 3>> vec_tinyd3({{1, 2, 3}, {4, 5, 6}, {7, 8, 9}});
  CHECK(vec_tinyd3[1][1] == 5);
  CHECK(vec_tinyd3[2][0] == 7);
  Vector<std::pair<int, int>> vec_pair{{1, 2}, {3, 4}};
  CHECK(vec_pair[0].first == 1);
  CHECK(vec_pair[1].second == 4);
}

TEST_CASE() [247/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerInput::readXML"	,
		""	[estimators]
	)

Definition at line 66 of file test_EstimatorManagerInput.cpp.

References Libxml2Document::addChild(), CHECK(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), doc, emi(), estimators_doc, EstimatorManagerInput::get_estimator_inputs(), EstimatorManagerInput::get_scalar_estimator_inputs(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), and REQUIRE().

{
  using namespace testing;
  Libxml2Document estimators_doc = createEstimatorManagerNewInputXML();
  EstimatorManagerInput emi(estimators_doc.getRoot());

  CHECK(emi.get_estimator_inputs().size() == 2);
  CHECK(emi.get_scalar_estimator_inputs().size() == 5);

  // CHECK EMI throws if unparsable estimators are in input.
  Libxml2Document doc;
  std::string bad_estimator = R"XML(
<estimator type="NeutrinoDensity" name="bad_estimator"/>
)XML";
  bool okay                 = doc.parseFromString(bad_estimator);
  REQUIRE(okay);
  xmlNodePtr node      = doc.getRoot();
  int max_node_recurse = 1;
  estimators_doc.addChild(xmlCopyNode(node, max_node_recurse));
  CHECK_THROWS_AS(EstimatorManagerInput(estimators_doc.getRoot()), UniformCommunicateError);
}

TEST_CASE() [248/537]

qmcplusplus::TEST_CASE	(	"test_timer_scoped"	,
		""	[utilities]
	)

Definition at line 67 of file test_timer.cpp.

References CHECK(), TimerManager< TIMER >::createTimer(), TimerType< CLOCK >::get_num_calls(), TimerType< CLOCK >::get_total(), REQUIRE(), and timer_level_coarse.

{
  FakeTimerManager tm;
  FakeTimer* t1 = tm.createTimer("timer1", timer_level_coarse);
  {
    ScopedFakeTimer st(*t1);
  }
#if defined(ENABLE_TIMERS)
  CHECK(t1->get_total() == Approx(1.0));
  REQUIRE(t1->get_num_calls() == 1);
#endif


  const std::string prefix_str("Prefix::");
  FakeTimer& t2(*(tm.createTimer(prefix_str + "timer2", timer_level_coarse)));
  {
    ScopedFakeTimer st(t2);
  }
#if defined(ENABLE_TIMERS)
  CHECK(t1->get_total() == Approx(1.0));
  REQUIRE(t1->get_num_calls() == 1);
#endif
}

TEST_CASE() [249/537]

qmcplusplus::TEST_CASE	(	"Pair Correlation"	,
		""	[hamiltonian]
	)

Definition at line 67 of file test_PairCorrEstimator.cpp.

References PairCorrEstimator::addObservables(), ParticleSet::addTable(), ParticleSet::Collectables, OHMMS::Controller, doc, PairCorrEstimator::evaluate(), ParticleSet::get(), ParticleSet::getDistTable(), ParticleSet::getLattice(), OhmmsElementBase::getName(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), gofr_xml, ParticleSet::isSameMass(), lat_xml, Libxml2Document::parseFromString(), ParticleSet::PropertyList, pset_xml, ParticleSetPool::put(), PairCorrEstimator::put(), ParticleSet::R, ParticleSetPool::readSimulationCellXML(), REQUIRE(), and ParticleSet::update().

{
  std::cout << std::fixed;
  std::cout << std::setprecision(8);
  using RealType = QMCTraits::RealType;

  Communicate* c = OHMMS::Controller;

  // XML parser
  Libxml2Document doc;

  std::cout << "\n\n\ntest_paircorr:: START\n";

  // TEST new idea: ParticlesetPool to make a ParticleSet
  bool lat_okay = doc.parseFromString(lat_xml);
  REQUIRE(lat_okay);
  xmlNodePtr lat_xml_root = doc.getRoot();

  ParticleSetPool pset_builder(c, "pset_builder");
  pset_builder.readSimulationCellXML(lat_xml_root); // Builds lattice

  bool pset_okay = doc.parseFromString(pset_xml);
  REQUIRE(pset_okay);
  xmlNodePtr pset_xml_root = doc.getRoot();
  pset_builder.put(pset_xml_root); // Builds ParticleSet

  // Get the (now assembled) ParticleSet, do simple sanity checks, then print info
  ParticleSet* elec = pset_builder.getParticleSet("e");

  std::cout << "cheeeee " << elec->getLattice().R << std::endl;
  REQUIRE(elec->isSameMass());
  REQUIRE(elec->getName() == "e");

  // Move the particles manually onto B1 lattice
  // NB: Spins are grouped contiguously
  // Up spins
  elec->R[0][0] = 0.0;
  elec->R[0][1] = 0.0;
  elec->R[0][2] = 0.0;
  elec->R[1][0] = 1.0;
  elec->R[1][1] = 1.0;
  elec->R[1][2] = 0.0;
  elec->R[2][0] = 1.0;
  elec->R[2][1] = 0.0;
  elec->R[2][2] = 1.0;
  elec->R[3][0] = 0.0;
  elec->R[3][1] = 1.0;
  elec->R[3][2] = 1.0;

  // Down spins
  elec->R[4][0] = 1.0;
  elec->R[4][1] = 0.0;
  elec->R[4][2] = 0.0;
  elec->R[5][0] = 0.0;
  elec->R[5][1] = 1.0;
  elec->R[5][2] = 0.0;
  elec->R[6][0] = 0.0;
  elec->R[6][1] = 0.0;
  elec->R[6][2] = 1.0;
  elec->R[7][0] = 1.0;
  elec->R[7][1] = 1.0;
  elec->R[7][2] = 1.0;

  elec->get(std::cout); // print particleset info to stdout

  // Set up the distance table, match expected layout
  const int ee_table_id = elec->addTable(*elec);

  const auto& dii(elec->getDistTable(ee_table_id));
  elec->update(); // distance table evaluation here

  // Make a PairCorrEstimator, call put() to set up internals
  std::string name = elec->getName();
  PairCorrEstimator paircorr(*elec, name);
  bool gofr_okay = doc.parseFromString(gofr_xml);
  REQUIRE(gofr_okay);
  xmlNodePtr gofr_xml_root = doc.getRoot();
  paircorr.put(gofr_xml_root);
  paircorr.addObservables(elec->PropertyList, elec->Collectables);

  // Compute g(r) then print it to stdout
  // NB: Hardcoded to match hardcoded xml above. ***Fragile!!!***
  paircorr.evaluate(*elec);

  // Hardcoded gofr parameters - MUST match xml input for PairCorrEstimator!!!
  // This might cause a segfault if it does not match xml input!
  const RealType Rmax   = 2.0;
  const int Nbins       = 99;
  const RealType deltaR = Rmax / static_cast<RealType>(Nbins);

  auto gofr = elec->Collectables;
  std::cout << "\n";
  std::cout << "gofr:\n";
  std::cout << std::fixed;
  std::cout << std::setprecision(6);
  std::cout << std::setw(4) << "i"
            << "  " << std::setw(12) << "r"
            << "  " << std::setw(12) << "uu"
            << "  " << std::setw(12) << "ud"
            << "  " << std::setw(12) << "dd"
            << "\n";
  std::cout << "============================================================\n";

  for (int i = 0; i < Nbins; i++)
  {
    std::cout << std::setw(4) << i << "  " << std::setw(12) << i * deltaR << "  " << std::setw(12) << gofr[i] << "  "
              << std::setw(12) << gofr[i + Nbins] << "  " << std::setw(12) << gofr[i + 2 * Nbins] << "\n";
  }

  // Verify against analytic result.
  // NB: At the moment the tolerance is fairly loose because there
  //     is about 0.08-0.01 disagreement between QMCPACK and analytic
  //     result, depending on the bin. I'm not sure about the source
  //     of the disagreement because norm_factor is now exact.
  //     The only thing left is the distance table (I think)...
  const RealType eps = 1E-02; // tolerance

  // Nearest neighbor peak (ud) | Distance = 1
  const int bin_nn = 49;
  REQUIRE(std::fabs(gofr[49] - 0.00000000) < eps);
  REQUIRE(std::fabs(gofr[148] - 23.6361163) < eps);
  REQUIRE(std::fabs(gofr[247] - 0.00000000) < eps);

  // 2nd-nearest neighbor peak (uu/dd) | Distance = sqrt(2)
  const int bin_2n = 70;
  REQUIRE(std::fabs(gofr[70] - 15.536547) < eps);
  REQUIRE(std::fabs(gofr[169] - 0.0000000) < eps);
  REQUIRE(std::fabs(gofr[268] - 15.536547) < eps);

  // 3rd-nearest neighbor peak (ud) | Distance = sqrt(3)
  REQUIRE(std::fabs(gofr[85] - 0.00000000) < eps);
  REQUIRE(std::fabs(gofr[184] - 2.6408410) < eps);
  REQUIRE(std::fabs(gofr[283] - 0.0000000) < eps);

  std::cout << "test_paircorr:: STOP\n";
}

TEST_CASE() [250/537]

qmcplusplus::TEST_CASE	(	"ProjectData::put with series"	,
		""	[ohmmsapp]
	)

Definition at line 67 of file test_project_data.cpp.

References doc, Libxml2Document::getRoot(), ProjectData::getSeriesIndex(), ProjectData::getTitle(), okay, Libxml2Document::parseFromString(), ProjectData::put(), and REQUIRE().

{
  ProjectData proj;

  const char* xml_input = R"(<project id="test1" series="1"></project>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(xml_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  proj.put(root);
  REQUIRE(proj.getSeriesIndex() == 1);
  REQUIRE(proj.getTitle() == std::string("test1"));

  // host and date nodes get added for output to the .cont.xml file
}

TEST_CASE() [251/537]

qmcplusplus::TEST_CASE	(	"ConstantSizeMatrix Ohmms integration"	,
		""	[containers]
	)

Definition at line 67 of file test_ConstantSizeMatrix.cpp.

References CHECK(), and ConstantSizeMatrix< T, ALLOC >::size().

{
  ConstantSizeMatrix<double> cmat(2, 8, 2, 32, 0.0);
  Matrix<double> omat(2, 9);
  omat = 2.0;
  cmat = omat;

  CHECK(cmat.size() == 18);
  CHECK(*omat[1] == 2.0);
}

TEST_CASE() [252/537]

qmcplusplus::TEST_CASE	(	"cuBLAS_LU::computeLogDet"	,
		""	[wavefunction][CUDA]
	)

Single double computeLogDet.

Definition at line 67 of file test_cuBLAS_LU.cpp.

References batch_size, CHECK(), qmcplusplus::cuBLAS_LU::computeLogDet_batched(), cudaCheck, cudaMemcpyAsync, cudaMemcpyDeviceToHost, cudaMemcpyHostToDevice, cudaStreamSynchronize, dev_log_values(), dev_lu(), dev_lus(), dev_pivots(), hstream, lda, log_values(), lu, lus, n, and pivots.

{
  auto cuda_handles = std::make_unique<testing::CUDAHandles>();
  int n             = 4;
  int lda           = 4;
  int batch_size    = 1;
  auto& hstream     = cuda_handles->hstream;

  // clang-format off
  std::vector<double, CUDAHostAllocator<double>> lu = {7.,      0.28571429,  0.71428571, 0.71428571,
                                                       5.,      3.57142857,  0.12,       -0.44,
                                                       6.,      6.28571429,  -1.04,      -0.46153846,
                                                       6.,      5.28571429,  3.08,       7.46153846};
  // clang-format on
  std::vector<double, CUDAAllocator<double>> dev_lu(16);

  std::vector<double*, CUDAHostAllocator<double*>> lus(1, nullptr);
  lus[0] = dev_lu.data();
  std::vector<double*, CUDAHostAllocator<double*>> dev_lus(1);

  using StdComp = std::complex<double>;
  std::vector<StdComp, CUDAHostAllocator<StdComp>> log_values(batch_size, 0.0);
  std::vector<StdComp, CUDAAllocator<StdComp>> dev_log_values(batch_size, 0.0);

  std::vector<int, CUDAHostAllocator<int>> pivots = {3, 3, 4, 4};
  std::vector<int, CUDAAllocator<int>> dev_pivots(4);

  // Transfers and launch kernel.
  cudaCheck(cudaMemcpyAsync(dev_lu.data(), lu.data(), sizeof(decltype(lu)::value_type) * 16, cudaMemcpyHostToDevice,
                            hstream));
  cudaCheck(cudaMemcpyAsync(dev_lus.data(), lus.data(), sizeof(double**), cudaMemcpyHostToDevice, hstream));
  cudaCheck(cudaMemcpyAsync(dev_pivots.data(), pivots.data(), sizeof(int) * 4, cudaMemcpyHostToDevice, hstream));

  // The types of the pointers passed here matter
  // Pass the C++ types
  cuBLAS_LU::computeLogDet_batched(cuda_handles->hstream, n, lda, dev_lus.data(), dev_pivots.data(),
                                   dev_log_values.data(), batch_size);

  // Copy back to the log_values
  cudaCheck(cudaMemcpyAsync(log_values.data(), dev_log_values.data(), sizeof(std::complex<double>) * 1,
                            cudaMemcpyDeviceToHost, hstream));
  cudaCheck(cudaStreamSynchronize(hstream));
  CHECK(log_values[0] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
}

TEST_CASE() [253/537]

qmcplusplus::TEST_CASE	(	"DiracMatrixComputeCUDA_large_determinants_benchmark_legacy_1024_4"	,
		""	[wavefunction][fermion][.benchmark]
	)

This and other [.benchmark] benchmarks only run if "[benchmark]" is explicitly passed as tag to test.

Definition at line 68 of file benchmark_DiracMatrixComputeCUDA.cpp.

References DiracComputeBenchmarkParameters::batch_size, DiracMatrix< T_FP >::invert_transpose(), log_values(), qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::Units::meter, DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), DiracComputeBenchmarkParameters::n, DiracComputeBenchmarkParameters::name, queue, and DiracComputeBenchmarkParameters::str().

{
  DiracComputeBenchmarkParameters params;
  params.name       = "Batched CUDA";
  params.n          = 1024;
  params.batch_size = 4;

  compute::Queue<PlatformKind::CUDA> queue;
  DiracMatrixComputeCUDA<double> dmcc;

  std::vector<Matrix<double>> spd_mats(params.batch_size, {params.n, params.n});
  std::vector<OffloadPinnedMatrix<double>> pinned_spd_mats(params.batch_size, {params.n, params.n});

  qmcplusplus::testing::MakeRngSpdMatrix<double> makeRngSpdMatrix{};
  for (int im = 0; im < params.batch_size; ++im)
  {
    makeRngSpdMatrix(spd_mats[im]);
    for (int i = 0; i < params.n; ++i)
      for (int j = 0; j < params.n; ++j)
        pinned_spd_mats[im](i, j) = spd_mats[im](i, j);
  }

  OffloadPinnedVector<std::complex<double>> log_values(params.batch_size);
  std::vector<OffloadPinnedMatrix<double>> pinned_inv_mats(params.batch_size, {params.n, params.n});

  auto a_mats = makeRefVector<const decltype(pinned_spd_mats)::value_type>(pinned_spd_mats);
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats =
      makeRefVector<decltype(pinned_inv_mats)::value_type>(pinned_inv_mats);

  std::vector<bool> compute_mask(params.batch_size, true);
  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] { dmcc.mw_invertTranspose(queue, a_mats, inv_a_mats, log_values); });
  };

  DiracMatrix<double> dmat;
  std::vector<Matrix<double>> inv_mats_test(params.batch_size, {params.n, params.n});
  ;
  std::vector<std::complex<double>> log_values_test(params.batch_size);

  params.name = "legacy CPU";
  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] {
      for (int im = 0; im < params.batch_size; ++im)
        dmat.invert_transpose(spd_mats[im], inv_mats_test[im], log_values_test[im]);
    });
  };
}

TEST_CASE() [254/537]

qmcplusplus::TEST_CASE	(	"ReadFileBuffer_simple_mpi"	,
		""	[hamiltonian]
	)

Definition at line 68 of file test_ecp.cpp.

References ReadFileBuffer::contents(), OHMMS::Controller, ReadFileBuffer::length, ReadFileBuffer::open_file(), ReadFileBuffer::read_contents(), and REQUIRE().

{
  Communicate* c = OHMMS::Controller;

  ReadFileBuffer buf(c);
  bool open_okay = buf.open_file("simple.txt");
  REQUIRE(open_okay == true);

  bool read_okay = buf.read_contents();
  REQUIRE(read_okay);
  REQUIRE(buf.length == 14);
  REQUIRE(std::string("File contents\n") == buf.contents());
}

TEST_CASE() [255/537]

qmcplusplus::TEST_CASE	(	"QMCDriverFactory create VMC Driver"	,
		""	[qmcapp]
	)

Definition at line 68 of file test_QMCDriverFactory.cpp.

References CHECK(), comm, OHMMS::Controller, qmcplusplus::testing::createDriver(), doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), QMCDriverFactory::DriverAssemblyState::new_run_type, node, okay, Libxml2Document::parseFromString(), QMCDriverFactory::readSection(), REQUIRE(), test_project, qmcplusplus::testing::valid_vmc_input_sections, qmcplusplus::testing::valid_vmc_input_vmc_index, and VMC.

{
  using namespace testing;
  Communicate* comm;
  comm = OHMMS::Controller;

  ProjectData test_project;
  QMCDriverFactory driver_factory(test_project);

  Libxml2Document doc;
  bool okay = doc.parseFromString(valid_vmc_input_sections[valid_vmc_input_vmc_index]);
  REQUIRE(okay);
  xmlNodePtr node                           = doc.getRoot();
  QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(node);
  REQUIRE(das.new_run_type == QMCRunType::VMC);

  auto qmc_driver = testing::createDriver(test_project.getRuntimeOptions(), comm, driver_factory, node, das);

  REQUIRE(qmc_driver != nullptr);
  REQUIRE_THROWS(dynamic_cast<VMCBatched&>(*qmc_driver));
  REQUIRE_NOTHROW(dynamic_cast<VMC&>(*qmc_driver));
  CHECK(qmc_driver->getEngineName() == "VMC");
}

TEST_CASE() [256/537]

qmcplusplus::TEST_CASE	(	"Test OptimizableObject"	,
		""	[wavefunction]
	)

Definition at line 69 of file test_OptimizableObject.cpp.

References CHECK(), and UniqueOptObjRefs::push_back().

{
  FakeOptimizableObject fake_a("functor_a");
  FakeOptimizableObject fake_b("functor_b");

  UniqueOptObjRefs opt_obj_refs;
  opt_obj_refs.push_back(fake_a);
  opt_obj_refs.push_back(fake_b);

  CHECK(opt_obj_refs.size() == 2);

  FakeOptimizableObject fake_c("functor_b");
  opt_obj_refs.push_back(fake_c);
  CHECK(opt_obj_refs.size() == 2);
  CHECK(opt_obj_refs[0].getName() == "functor_a");
  CHECK(opt_obj_refs[1].getName() == "functor_b");
}

TEST_CASE() [257/537]

qmcplusplus::TEST_CASE	(	"gaussian random particle attrib array length 1"	,
		""	[particle_base]
	)

Definition at line 71 of file test_random_seq.cpp.

References CHECK(), makeGaussRandomWithEngine(), and Vector< T, Alloc >::resize().

{
  FakeRandom rg;
  ParticleAttrib<TinyVector<double, 1>> PA;
  PA.resize(1);
  makeGaussRandomWithEngine(PA, rg);

  // assuming RNG input is 0.5
  CHECK(PA[0][0] == Approx(-1.1774100224305424));
}

TEST_CASE() [258/537]

qmcplusplus::TEST_CASE	(	"spline_function_4"	,
		""	[numerics]
	)

Definition at line 71 of file test_one_dim_cubic_spline.cpp.

References CHECK(), CubicSplineSolve(), qmcplusplus::Units::charge::e, and n.

{
  const int n = 4;
  double x[n] = {0.0, 1.2, 2.4, 3.0};
  double y[n] = {1.0, 2.0, 1.5, 1.8};
  double y2[n];

  CubicSplineSolve(x, y, n, 1e+33, 1e+33, y2);

  CHECK(y2[0] == Approx(0));
  CHECK(y2[1] == Approx(-2.12121));
  CHECK(y2[2] == Approx(2.23485));
  CHECK(y2[3] == Approx(0));
}

TEST_CASE() [259/537]

qmcplusplus::TEST_CASE	(	"ResourceCollection"	,
		""	[utilities]
	)

Definition at line 72 of file test_ResourceCollection.cpp.

References CHECK(), WFCResourceConsumer::createResource(), MemoryResource::data, WFCResourceConsumer::getResourceHandle(), and REQUIRE().

{
  ResourceCollection res_collection("abc");
  WFCResourceConsumer wfc, wfc1, wfc2;
  REQUIRE(wfc.getResourceHandle().hasResource() == false);

  wfc.createResource(res_collection);
  REQUIRE(wfc.getResourceHandle().hasResource() == false);

  RefVectorWithLeader wfc_list(wfc, {wfc, wfc1, wfc2});

  {
    ResourceCollectionTeamLock lock(res_collection, wfc_list);
    auto& res_handle = wfc.getResourceHandle();
    REQUIRE(res_handle);

    MemoryResource& mem_res             = res_handle;
    const MemoryResource& const_mem_res = res_handle;
    CHECK(mem_res.data.size() == 5);
    CHECK(const_mem_res.data.size() == 5);
  }

  REQUIRE(wfc.getResourceHandle().hasResource() == false);
}

TEST_CASE() [260/537]

qmcplusplus::TEST_CASE	(	"MCPopulation::createWalkers_walker_ids"	,
		""	[particle][population]
	)

Definition at line 73 of file test_MCPopulation.cpp.

References CHECK(), comm, OHMMS::Controller, hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), num_ranks, particle_pool, twf, and wavefunction_pool.

{
  using namespace testing;

  RuntimeOptions runtime_options;
  Communicate* comm = OHMMS::Controller;

  auto particle_pool     = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool = MinimalWaveFunctionPool::make_diamondC_1x1x1(runtime_options, comm, particle_pool);
  auto hamiltonian_pool  = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);
  TrialWaveFunction twf(runtime_options);
  WalkerConfigurations walker_confs;

  std::vector<MCPopulation> pops;

  int num_ranks = 3;
  for (int i = 0; i < num_ranks; ++i)
    pops.emplace_back(num_ranks, i, particle_pool.getParticleSet("e"), &twf, hamiltonian_pool.getPrimary());

  std::vector<long> walker_ids;
  for (int i = 0; i < num_ranks; ++i)
  {
    pops[i].createWalkers(8, walker_confs, 2.0);
    CHECK(pops[i].get_walkers().size() == 8);
    CHECK(pops[i].get_dead_walkers().size() == 8);
    CHECK(pops[i].get_num_local_walkers() == 8);
    auto walker_elems = pops[i].get_walker_elements();
    for (WalkerElementsRef& wer : walker_elems)
    {
      walker_ids.push_back(wer.walker.getWalkerID());
    }
  }
  std::sort(walker_ids.begin(), walker_ids.end());
  // Walker IDs cannot collide
  for (int i = 1; i < walker_ids.size(); ++i)
    CHECK(walker_ids[i - 1] != walker_ids[i]);

  int new_walkers = 3;

  for (int i = 0; i < num_ranks; ++i)
    for (int iw = 0; iw < new_walkers; ++iw)
    {
      auto wer = pops[i].spawnWalker();
      walker_ids.push_back(wer.walker.getWalkerID());
    }

  std::sort(walker_ids.begin(), walker_ids.end());
  // Walker IDs cannot collide
  for (int i = 1; i < walker_ids.size(); ++i)
    CHECK(walker_ids[i - 1] != walker_ids[i]);
}

TEST_CASE() [261/537]

qmcplusplus::TEST_CASE	(	"ewald3d df"	,
		""	[lrhandler]
	)

evalaute bare Coulomb derivative using EwaldHandler3D

Definition at line 74 of file test_ewald3d.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::createSK(), Tensor< T, D >::diagonal(), EwaldHandler3D::evaluate(), EwaldHandler3D::evaluateLR(), EwaldHandler3D::initBreakup(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, EwaldHandler3D::lrDf(), LRHandlerBase::MaxKshell, CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, EwaldHandler3D::Sigma, sqrt(), EwaldHandler3D::srDf(), and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds     = true;
  Lattice.LR_dim_cutoff = 30.;
  Lattice.R.diagonal(5.0);
  Lattice.reset();
  CHECK(Lattice.Volume == Approx(125));
  Lattice.SetLRCutoffs(Lattice.Rv);
  //Lattice.printCutoffs(app_log());
  CHECK(Lattice.LR_rc == Approx(2.5));
  CHECK(Lattice.LR_kc == Approx(12));

  const SimulationCell simulation_cell(Lattice);
  ParticleSet ref(simulation_cell);       // handler needs ref.getSimulationCell().getKLists()
  ref.createSK();
  EwaldHandler3D handler(ref, Lattice.LR_kc);

  // make sure initBreakup changes the default sigma
  CHECK(handler.Sigma == Approx(Lattice.LR_kc));
  handler.initBreakup(ref);
  CHECK(handler.Sigma == Approx(std::sqrt(Lattice.LR_kc / (2.0 * Lattice.LR_rc))));

  std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
  CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
     handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
  CHECK(handler.LR_rc == Approx(2.5));
  CHECK(handler.LR_kc == Approx(12));

  mRealType r, dr, rinv;
  mRealType rm, rp; // minus (m), plus (p)
  mRealType vsrm, vsrp, dvsr, vlrm, vlrp, dvlr;
  dr                           = 0.00001; // finite difference step
  std::vector<mRealType> rlist = {0.1, 0.5, 1.0, 2.0, 2.5};
  for (auto it = rlist.begin(); it != rlist.end(); ++it)
  {
    r = *it;
    // test short-range piece
    rm   = r - dr;
    rinv = 1. / rm;
    vsrm = handler.evaluate(rm, rinv);
    vlrm = handler.evaluateLR(rm);
    rp   = r + dr;
    rinv = 1. / rp;
    vsrp = handler.evaluate(rp, rinv);
    vlrp = handler.evaluateLR(rp);
    dvsr = (vsrp - vsrm) / (2 * dr);
    rinv = 1. / r;
    CHECK(handler.srDf(r, rinv) == Approx(dvsr));
    // test long-range piece
    dvlr = (vlrp - vlrm) / (2 * dr);
    CHECK(handler.lrDf(r) == Approx(dvlr));
  }
}

TEST_CASE() [262/537]

qmcplusplus::TEST_CASE	(	"tiny vector"	,
		""	[OhmmsPETE]
	)

Definition at line 75 of file test_TinyVector.cpp.

{
  test_tiny_vector<1>();
  test_tiny_vector<2>();
  test_tiny_vector<3>();
  test_tiny_vector<4>();
  test_tiny_vector_size_two<2>();
  test_tiny_vector_size_two<3>();
  test_tiny_vector_size_two<4>();
}

TEST_CASE() [263/537]

qmcplusplus::TEST_CASE	(	"VectorViewer"	,
		""	[OhmmsPETE]
	)

Definition at line 75 of file test_Vector.cpp.

References REQUIRE(), and Vector< T, Alloc >::size().

{
  int a[3];
  a[0] = 2;
  a[1] = 4;
  a[2] = -5;
  Vector<int> view_a(a, 3);

  REQUIRE(view_a.size() == 3);

  // operator[]
  REQUIRE(view_a[0] == 2);
  REQUIRE(view_a[1] == 4);
  REQUIRE(view_a[2] == -5);

  // operator[] returning a reference
  view_a[1] = 42;

  REQUIRE(a[0] == 2);
  REQUIRE(a[1] == 42);
  REQUIRE(a[2] == -5);

  // TODO: add optional bounds checking to accesses via operator[]
}

TEST_CASE() [264/537]

qmcplusplus::TEST_CASE	(	"Array::data"	,
		""	[OhmmsPETE]
	)

Definition at line 76 of file test_Array.cpp.

References CHECK(), Array< T, D, ALLOC >::data(), Array< T, D, ALLOC >::data_at(), REQUIRE(), and Array< T, D, ALLOC >::size().

{
  Array<float, 3> tensor(2, 4, 5);
  REQUIRE(tensor.size() == 40);

  CHECK(tensor.data() + 1 * 4 * 5 + 2 * 5 + 3 == tensor.data_at(1, 2, 3));

  tensor(1, 2, 3) = 0.5f;
  CHECK(*tensor.data_at(1, 2, 3) == 0.5f);
}

TEST_CASE() [265/537]

qmcplusplus::TEST_CASE	(	"bracket minimum"	,
		""	[numerics]
	)

Definition at line 77 of file test_min_oned.cpp.

References MinTest::find_bracket(), and MinTest::find_bracket_bound().

{
  MinTest min_test;
  min_test.find_bracket(1.3);
  min_test.find_bracket(-1.3);
  min_test.find_bracket(10.0);


  MinTest min_test2(1.5);
  min_test2.find_bracket(1.3);
  min_test2.find_bracket(-1.3);
  min_test2.find_bracket(10.0);
  min_test2.find_bracket_bound(1.2, 1.4);

  MinTest min_test3(-0.5);
  min_test3.find_bracket(1.3);
  min_test3.find_bracket(-1.3);
  min_test3.find_bracket(10.0);
  min_test3.find_bracket_bound(1.0, 2.0);
}

TEST_CASE() [266/537]

qmcplusplus::TEST_CASE	(	"SmallMatrixDetCalculator::evaluate-Small"	,
		""	[wavefunction][fermion][multidet]
	)

Simple synthetic test case will trip on changes in this method.

Definition at line 78 of file test_multi_dirac_determinant.cpp.

References CHECK(), TestSmallMatrixDetCalculator< T >::customized_evaluate(), and TestSmallMatrixDetCalculator< T >::generic_evaluate().

{
  TestSmallMatrixDetCalculator<double> double_test;
  CHECK(double_test.generic_evaluate(1) == Approx(0.0));
  CHECK(double_test.generic_evaluate(2) == Approx(0.5));
  CHECK(double_test.generic_evaluate(3) == Approx(-0.7407407407));
  CHECK(double_test.generic_evaluate(4) == Approx(-0.87890625));
  CHECK(double_test.generic_evaluate(5) == Approx(-0.96768));

  CHECK(double_test.customized_evaluate<1>() == Approx(0.0));
  CHECK(double_test.customized_evaluate<2>() == Approx(0.5));
  CHECK(double_test.customized_evaluate<3>() == Approx(-0.7407407407));
  CHECK(double_test.customized_evaluate<4>() == Approx(-0.87890625));
  CHECK(double_test.customized_evaluate<5>() == Approx(-0.96768));

  CHECK(double_test.generic_evaluate(1<<3) == Approx(-1.1086723208));
  CHECK(double_test.generic_evaluate(1<<7) == Approx(-1.3432116824));
  CHECK(double_test.generic_evaluate(1<<12) == Approx(-1.3586431786));
}

TEST_CASE() [267/537]

qmcplusplus::TEST_CASE	(	"FakeRandom clone"	,
		""	[utilities]
	)

Definition at line 78 of file test_FakeRandom.cpp.

References CHECK(), and FakeRandom< T >::write().

{
  using DoubleRNG = FakeRandom<double>;
  DoubleRNG rng;

  std::stringstream stream1;
  rng.write(stream1);

  auto rng2 = rng.makeClone();

  std::stringstream stream2;
  rng2->write(stream2);

  CHECK(stream1.str() == stream2.str());

  for (auto i = 0; i < 3; ++i)
    CHECK((*rng2)() == rng());
}

TEST_CASE() [268/537]

qmcplusplus::TEST_CASE	(	"Crowd integration"	,
		""	[drivers]
	)

Definition at line 79 of file test_Crowd.cpp.

References comm, OHMMS::Controller, crowd, SetupPools::hamiltonian_pool, SetupPools::particle_pool, pools, and SetupPools::wavefunction_pool.

{
  Communicate* comm = OHMMS::Controller;
  using namespace testing;
  SetupPools pools;
  
  EstimatorManagerNew em(*pools.hamiltonian_pool->getPrimary(), comm);

  const MultiWalkerDispatchers dispatchers(true);
  DriverWalkerResourceCollection driverwalker_resource_collection_;

  Crowd crowd(em, driverwalker_resource_collection_, *pools.particle_pool->getParticleSet("e"),
              *pools.wavefunction_pool->getPrimary(), *pools.hamiltonian_pool->getPrimary(), dispatchers);
}

TEST_CASE() [269/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A BCC H"	,
		""	[hamiltonian]
	)

Definition at line 79 of file test_coulomb_pbcAA.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evalConsts(), CoulombPBCAA::evaluate(), CoulombPBCAA::get_madelung_constant(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, and ParticleSet::setName().

{
  const double alat                  = 3.77945227;
  const double vmad_sc               = -1.4186487397403098 / alat;
  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(alat);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.88972614, 1.88972614, 1.88972614};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();


  CoulombPBCAA caa(ions, false, false, false);

  // Background charge term
  double consts = caa.evalConsts();
  CHECK(consts == Approx(-1.675229452)); // not validated

  double val = caa.evaluate(elec);
  CHECK(val == Approx(-0.9628996199)); // not validated

  // supercell Madelung energy
  val = caa.get_madelung_constant();
  CHECK(val == Approx(vmad_sc));
}

TEST_CASE() [270/537]

qmcplusplus::TEST_CASE	(	"VectorSoaContainer move constructor"	,
		""	[OhmmsSoA]
	)

Definition at line 79 of file test_vector_soa.cpp.

References CHECK(), and VectorSoaContainer< T, D, Alloc >::copyIn().

{
  Vector<TinyVector<double, 3>> R(4);
  VectorSoaContainer<double, 3> RSoA(4);

  R[0] = TinyVector<double, 3>(0.00000000, 0.00000000, 0.00000000);
  R[1] = TinyVector<double, 3>(1.68658058, 1.68658058, 1.68658058);
  R[2] = TinyVector<double, 3>(3.37316115, 3.37316115, 0.00000000);
  R[3] = TinyVector<double, 3>(5.05974172, 5.05974172, 1.68658058);

  RSoA.copyIn(R);

  VectorSoaContainer<double, 3> rsoa_move(std::move(RSoA));

  // more importantly this test shall not leak memory

  //check out value
  CHECK(rsoa_move[1][0] == Approx(1.68658058));
  CHECK(rsoa_move[1][1] == Approx(1.68658058));
  CHECK(rsoa_move[1][2] == Approx(1.68658058));
}

TEST_CASE() [271/537]

qmcplusplus::TEST_CASE	(	"ParticleSetPool random"	,
		""	[qmcapp]
	)

Definition at line 79 of file test_particle_pool.cpp.

References OHMMS::Controller, doc, ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ParticleSet::isSpinor(), okay, Libxml2Document::parseFromString(), ParticleSetPool::put(), ParticleSetPool::randomize(), and REQUIRE().

{
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);

  // See ParticleIO/tests/test_xml_io.cpp for particle parsing
  const char* particles = R"(
<tmp>
<particleset name="ion0" size="1">
  <group name="He">
    <parameter name="charge">2</parameter>
  </group>
  <attrib name="position" datatype="posArray">
    0.1 0.2 0.3
  </attrib>
</particleset>
<particleset name="elec" random="yes" randomsrc="ion0" spinor="yes">
   <group name="u" size="4">
      <parameter name="charge">-1</parameter>
   </group>
</particleset>
</tmp>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr part_ion = xmlFirstElementChild(root);
  pp.put(part_ion);
  pp.put(xmlNextElementSibling(part_ion));

  ParticleSet* ions = pp.getParticleSet("ion0");
  REQUIRE(ions != NULL);
  REQUIRE(!ions->isSpinor());

  ParticleSet* elec = pp.getParticleSet("elec");
  REQUIRE(ions != NULL);
  REQUIRE(elec->isSpinor());
  REQUIRE(elec->R.size() == 4);
  REQUIRE(elec->spins.size() == 4);


  // should do something
  pp.randomize();

  REQUIRE(elec->R[0][0] != 0.0);
  REQUIRE(elec->spins[0] != 0.0);
}

TEST_CASE() [272/537]

qmcplusplus::TEST_CASE	(	"FairDivideLow_four"	,
		""	[utilities]
	)

Definition at line 80 of file test_partition.cpp.

References FairDivideLow(), and REQUIRE().

{
  std::vector<int> out;
  FairDivideLow(4, 2, out);
  REQUIRE(out.size() == 3);
  REQUIRE(out[0] == 0);
  REQUIRE(out[1] == 2);
  REQUIRE(out[2] == 4);
}

TEST_CASE() [273/537]

qmcplusplus::TEST_CASE	(	"LocalEnergy with hdf5"	,
		""	[estimators]
	)

Definition at line 80 of file test_local_energy_est.cpp.

References LocalEnergyEstimator::add2Record(), WalkerConfigurations::begin(), hdf_archive::close(), hdf_archive::create(), ParticleSet::create(), MCWalkerConfiguration::createWalkers(), LocalEnergyEstimator::registerObservables(), REQUIRE(), and ParticleSet::setName().

{
  QMCHamiltonian H;
  LocalEnergyEstimator le_est(H, true);

  const SimulationCell simulation_cell;
  MCWalkerConfiguration W(simulation_cell);
  W.setName("electrons");
  W.create({1});
  W.createWalkers(1);

  (*W.begin())->Properties(WP::LOCALENERGY)    = 1.1;
  (*W.begin())->Properties(WP::LOCALPOTENTIAL) = 1.2;

  std::vector<ObservableHelper> h5desc;

  std::filesystem::path filename("tmp_obs.h5");
  hdf_archive h_file;
  h_file.create(filename);
  le_est.registerObservables(h5desc, h_file);
  h_file.close();
  REQUIRE(std::filesystem::exists(filename));
  // Check contents?
  REQUIRE(std::filesystem::remove(filename));

  LocalEnergyEstimator::RecordListType record;
  le_est.add2Record(record);
  // Not sure how to test this - for now make sure it doesn't crash
}

TEST_CASE() [274/537]

qmcplusplus::TEST_CASE	(	"srcoul df"	,
		""	[lrhandler]
	)

evalaute bare Coulomb derivative in 3D

Definition at line 81 of file test_srcoul.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::createSK(), EslerCoulomb3D_ForSRCOUL::df(), Tensor< T, D >::diagonal(), LRHandlerSRCoulomb< Func, BreakupBasis >::evaluate(), LRHandlerSRCoulomb< Func, BreakupBasis >::evaluateLR(), LRHandlerSRCoulomb< Func, BreakupBasis >::initBreakup(), LRHandlerBase::LR_kc, LRHandlerBase::LR_rc, LRHandlerSRCoulomb< Func, BreakupBasis >::lrDf(), LRHandlerBase::MaxKshell, CrystalLattice< T, D >::R, EslerCoulomb3D_ForSRCOUL::reset(), CrystalLattice< T, D >::reset(), CrystalLattice< T, D >::Rv, LRHandlerSRCoulomb< Func, BreakupBasis >::srDf(), and CrystalLattice< T, D >::Volume.

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds     = true;
  Lattice.LR_dim_cutoff = 30.;
  Lattice.R.diagonal(5.0);
  Lattice.reset();
  CHECK(Lattice.Volume == Approx(125));
  Lattice.SetLRCutoffs(Lattice.Rv);
  //Lattice.printCutoffs(app_log());
  CHECK(Approx(Lattice.LR_rc) == 2.5);
  CHECK(Approx(Lattice.LR_kc) == 12);

  const SimulationCell simulation_cell(Lattice);
  ParticleSet ref(simulation_cell);       // handler needs ref.getSimulationCell().getKLists()
  ref.createSK();
  LRHandlerSRCoulomb<EslerCoulomb3D_ForSRCOUL, LPQHISRCoulombBasis> handler(ref);

  handler.initBreakup(ref);

  std::cout << "handler.MaxKshell is " << handler.MaxKshell << std::endl;
  CHECK( (std::is_same<OHMMS_PRECISION, OHMMS_PRECISION_FULL>::value ?
     handler.MaxKshell == 78 : handler.MaxKshell >= 117 && handler.MaxKshell <= 128 ));
  CHECK(Approx(handler.LR_rc) == 2.5);
  CHECK(Approx(handler.LR_kc) == 12);

  EslerCoulomb3D_ForSRCOUL fref;
  fref.reset(ref);
  mRealType r, dr, rinv;
  mRealType rm, rp; // minus (m), plus (p)
  mRealType vsrm, vsrp, dvsr, vlrm, vlrp, dvlr;
  dr                           = 0.00001; // finite difference step
  std::vector<mRealType> rlist = {0.1, 0.5, 1.0, 2.0, 2.5};
  for (auto it = rlist.begin(); it != rlist.end(); ++it)
  {
    r = *it;
    // test short-range piece
    rm   = r - dr;
    rinv = 1. / rm;
    vsrm = handler.evaluate(rm, rinv);
    vlrm = handler.evaluateLR(rm);
    rp   = r + dr;
    rinv = 1. / rp;
    vsrp = handler.evaluate(rp, rinv);
    vlrp = handler.evaluateLR(rp);
    dvsr = (vsrp - vsrm) / (2 * dr);
    rinv = 1. / r;
    CHECK(handler.srDf(r, rinv) == Approx(dvsr));
    // test long-range piece
    dvlr = (vlrp - vlrm) / (2 * dr);
    CHECK(handler.lrDf(r) == Approx(dvlr));
    // test total derivative
    CHECK(dvsr + dvlr == Approx(fref.df(r)));
  }
}

TEST_CASE() [275/537]

qmcplusplus::TEST_CASE	(	"matrix converting assignment"	,
		""	[OhmmsPETE]
	)

Definition at line 81 of file test_Matrix.cpp.

References Matrix< T, Alloc >::assignUpperLeft(), and CHECK().

{
  Matrix<double> mat_A(3,3);
  Matrix<float> mat_B(3,3);

  for (int i = 0; i < 3; i++)
    for (int j = 0; j < 3; j++)
      mat_A(i, j) = (i + j) * 2.1;

  mat_B = mat_A;

  CHECK(mat_B(0,0) == Approx(0));
  CHECK(mat_B(1,1) == Approx(4.2));

  Matrix<float> mat_C(2,2);
  for (int i = 0; i < 2; i++)
    for (int j = 0; j < 2; j++)
      mat_C(i, j) = (i + j) * 2.2;

  mat_A.assignUpperLeft(mat_C);
  CHECK(mat_A(1,0) == Approx(2.2));
  CHECK(mat_A(1,2) == Approx(6.3));

  Matrix<float> mat_D(4,4);
  for (int i = 0; i < 4; i++)
    for (int j = 0; j < 4; j++)
      mat_D(i, j) = (i + j) * 2.3;

  mat_A.assignUpperLeft(mat_D);
  CHECK(mat_A(1,0) == Approx(2.3));
  CHECK(mat_A(1,2) == Approx(6.9));
}

TEST_CASE() [276/537]

qmcplusplus::TEST_CASE	(	"CloneManager"	,
		""	[drivers]
	)

Definition at line 81 of file test_clone_manager.cpp.

References OHMMS::Controller.

{
  Communicate* c = OHMMS::Controller;

  CloneManager cm;
}

TEST_CASE() [277/537]

qmcplusplus::TEST_CASE	(	"uniform 3D Lattice layout"	,
		""	[lattice]
	)

Definition at line 81 of file test_ParticleBConds.cpp.

References CrystalLattice< T, D >::BoxBConds, Tensor< T, D >::diagonal(), CrystalLattice< T, D >::R, REQUIRE(), and CrystalLattice< T, D >::reset().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds = true; // periodic

  Lattice.R.diagonal(1.0);
  Lattice.reset();

  REQUIRE(Lattice.R(0, 0) == 1.0);
  REQUIRE(Lattice.R(0, 1) == 0.0);
  REQUIRE(Lattice.R(0, 2) == 0.0);
  REQUIRE(Lattice.R(1, 0) == 0.0);
  REQUIRE(Lattice.R(1, 1) == 1.0);
  REQUIRE(Lattice.R(1, 2) == 0.0);
  REQUIRE(Lattice.R(2, 0) == 0.0);
  REQUIRE(Lattice.R(2, 1) == 0.0);
  REQUIRE(Lattice.R(2, 2) == 1.0);
}

TEST_CASE() [278/537]

qmcplusplus::TEST_CASE	(	"ReadFileBuffer_ecp"	,
		""	[hamiltonian]
	)

Definition at line 82 of file test_ecp.cpp.

References OHMMS::Controller, okay, ECPComponentBuilder::read_pp_file(), REQUIRE(), and ECPComponentBuilder::Zeff.

{
  Communicate* c = OHMMS::Controller;

  ECPComponentBuilder ecp("test_read_ecp", c, 4, 1);

  bool okay = ecp.read_pp_file("C.BFD.xml");
  REQUIRE(okay);

  REQUIRE(ecp.Zeff == 4);

  // TODO: add more checks that pseudopotential file was read correctly
}

TEST_CASE() [279/537]

qmcplusplus::TEST_CASE	(	"TwoBodyJastrow two variables"	,
		""	[wavefunction]
	)

Definition at line 82 of file test_J2_derivatives.cpp.

References TwoBodyJastrow< FT >::addFunc(), CHECK(), TwoBodyJastrow< FT >::checkOutVariables(), TwoBodyJastrow< FT >::extractOptimizableObjectRefs(), get_two_species_particleset(), TwoBodyJastrow< FT >::getComponentOffset(), VariableSet::insertFrom(), REQUIRE(), VariableSet::resetIndex(), and VariableSet::size_of_active().

{
  const SimulationCell simulation_cell;
  ParticleSet elec = get_two_species_particleset(simulation_cell);

  TwoBodyJastrow<FakeJasFunctor> jorb("J2_fake", elec, false);

  auto j2a_uptr = std::make_unique<FakeJasFunctor>("test_fake_a");
  auto& j2a     = *j2a_uptr;
  j2a.myVars.insert("opt1", 1.0);
  // update num_active_vars
  j2a.myVars.resetIndex();
  jorb.addFunc(0, 0, std::move(j2a_uptr));

  auto j2b_uptr = std::make_unique<FakeJasFunctor>("test_fake_b");
  auto& j2b     = *j2b_uptr;
  j2b.myVars.insert("opt2", 2.0);
  // update num_active_vars
  j2b.myVars.resetIndex();
  jorb.addFunc(0, 1, std::move(j2b_uptr));

  opt_variables_type global_active;
  global_active.insertFrom(j2a.myVars);
  global_active.insertFrom(j2b.myVars);
  global_active.resetIndex();

  jorb.checkOutVariables(global_active);

  // Formatted output of variables involved
  //j2a.myVars.print(app_log(),0,true);
  //j2b.myVars.print(app_log(),0,true);
  //global_active.print(app_log(),0,true);
  //jorb.getComponentVars().print(app_log(),0,true);

  CHECK(global_active.size_of_active() == 2);

  // Order is based on the function list F
  // For two species (ia - index of first species, ib - index of second species)
  // F[0] is (0,0)
  // F[1] and F[2] are (0,1),(1,0) - use the same functions
  // F[3] is (1,1) b-b (by default uses the same function as a-a)

  // Index into global_active
  auto o1 = jorb.getComponentOffset(0);
  CHECK(o1.first == 0);
  CHECK(o1.second == 1);

  auto o2 = jorb.getComponentOffset(1);
  CHECK(o2.first == 1);
  CHECK(o2.second == 2);

  auto o3 = jorb.getComponentOffset(2);
  CHECK(o3.first == 1);
  CHECK(o3.second == 2);

  auto o4 = jorb.getComponentOffset(3);
  CHECK(o4.first == 0);
  CHECK(o4.second == 1);

  UniqueOptObjRefs opt_obj_refs;
  jorb.extractOptimizableObjectRefs(opt_obj_refs);
  REQUIRE(opt_obj_refs.size() == 2);
}

TEST_CASE() [280/537]

qmcplusplus::TEST_CASE	(	"gaussian random input one"	,
		""	[particle_base]
	)

Definition at line 82 of file test_random_seq.cpp.

References assignGaussRand(), CHECK(), and FakeRandom< T >::set_value().

{
  FakeRandom rg;
  rg.set_value(1.0);
  std::vector<double> a(2);
  assignGaussRand(a.data(), 2, rg);

  // uniform RNG input is 1.0
  // most uniform RNGs do not produce 1.0 exactly (open interval),
  // but the code is there to prevent it, so a test.
  CHECK(a[0] == Approx(8.49042441685));
  CHECK(a[1] == Approx(0.0)); // ensure no overflow
}

TEST_CASE() [281/537]

qmcplusplus::TEST_CASE	(	"ModernStringUtils_string2Real"	,
		""	[utilities]
	)

Definition at line 83 of file test_ModernStringUtils.cpp.

References CHECK().

{
  std::string_view svalue{"101.52326626"};
  double value = string2Real<double>(svalue);
  CHECK(value == Approx(101.52326626));
} // namespace qmcplusplus

TEST_CASE() [282/537]

qmcplusplus::TEST_CASE	(	"WaveFunctionPool"	,
		""	[qmcapp]
	)

Definition at line 83 of file test_wavefunction_pool.cpp.

References ProjectData::BATCH, OHMMS::Controller, doc, TrialWaveFunction::getOrbitals(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), okay, Libxml2Document::parseFromString(), REQUIRE(), setupParticleSetPool(), and test_project.

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);


  const char* wf_input = R"(<wavefunction target='e'>
     <determinantset type='einspline' href='diamondC_1x1x1.pwscf.h5' tilematrix='1 0 0 0 1 0 0 0 1' twistnum='0' source='ion' meshfactor='1.0' precision='float'>
         <slaterdeterminant>
            <determinant id='updet' size='4'>
              <occupation mode='ground' spindataset='0'/>
             </determinant>
              <determinant id='downdet' size='4'>
                <occupation mode='ground' spindataset='0'/>
             </determinant>
         </slaterdeterminant>
     </determinantset>
   </wavefunction>
  )";

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);
}

TEST_CASE() [283/537]

qmcplusplus::TEST_CASE	(	"DiracMatrix_inverse_matching"	,
		""	[wavefunction][fermion]
	)

Definition at line 83 of file test_DiracMatrix.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), DiracMatrix< T_FP >::invert_transpose(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  DiracMatrix<double> dm;

  Matrix<double> a, a_T, a_inv;
  LogValue log_value;
  a.resize(4, 4);
  a_T.resize(4, 4);
  a_inv.resize(4, 4);

  a(0, 0) = 6;
  a(0, 1) = 5;
  a(0, 2) = 7;
  a(0, 3) = 5;
  a(1, 0) = 2;
  a(1, 1) = 2;
  a(1, 2) = 5;
  a(1, 3) = 4;
  a(2, 0) = 8;
  a(2, 1) = 2;
  a(2, 2) = 6;
  a(2, 3) = 4;
  a(3, 0) = 3;
  a(3, 1) = 8;
  a(3, 2) = 6;
  a(3, 3) = 8;

  simd::transpose(a.data(), a.rows(), a.cols(), a_T.data(), a_T.rows(), a_T.cols());
  dm.invert_transpose(a_T, a_inv, log_value);
  CHECK(log_value == LogComplexApprox(std::complex<double>{5.50533, 6.28319}));

  Matrix<std::complex<double>> inv_M;
  inv_M.resize(4, 4);
  inv_M(0, 0) = -0.0650406504065041;
  inv_M(0, 1) = -0.2113821138211382;
  inv_M(0, 2) = 0.2113821138211382;
  inv_M(0, 3) = 0.04065040650406502;
  inv_M(1, 0) = 0.3739837398373983;
  inv_M(1, 1) = -0.28455284552845533;
  inv_M(1, 2) = -0.21544715447154467;
  inv_M(1, 3) = 0.016260162601626094;
  inv_M(2, 0) = 0.3902439024390243;
  inv_M(2, 1) = 0.2682926829268292;
  inv_M(2, 2) = -0.2682926829268292;
  inv_M(2, 3) = -0.24390243902439013;
  inv_M(3, 0) = -0.6422764227642275;
  inv_M(3, 1) = 0.1626016260162603;
  inv_M(3, 2) = 0.33739837398373973;
  inv_M(3, 3) = 0.2764227642276421;

  auto check_matrix_result = checkMatrix(inv_M, a_inv);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [284/537]

qmcplusplus::TEST_CASE	(	"SPO input spline from xml LiH_msd"	,
		""	[wavefunction]
	)

Definition at line 83 of file test_spo_collection_input_MSD_LCAO_h5.cpp.

References app_log(), and test_LiH_msd_xml_input().

{
  // capture 3 spo input styles, the 2nd and 3rd ones will be deprecated and removed eventually.
  // the first case should be simplified using SPOSetBuilderFactory instead of WaveFunctionFactory
  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd input style 1 using sposet_collection" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1 = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no" href="LiH.orbs.h5">
      <sposet basisset="LCAOBSet" name="spo-up" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-dn" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
    </sposet_collection>
    <determinantset>
      <multideterminant optimize="yes" spo_up="spo-up" spo_dn="spo-dn">
        <detlist size="1487" type="DETS" nca="0" ncb="0" nea="2" neb="2" nstates="85" cutoff="1e-20" href="LiH.orbs.h5"/>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd_xml_input(spo_xml_string1, "spo-up", 85, 105);

  app_log() << "-----------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd input style 1 using sposet_collection with basisset added" << std::endl;
  app_log() << "-----------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1_updated =
      R"(<wavefunction name=" psi0 " target=" e ">
            <sposet_collection type = "MolecularOrbital" name = "LCAOBSet" source = "ion0" cuspCorrection = "no" href =
            "LiH.orbs.h5" > <basisset name = "LCAOBSet" key = "GTO" transform = "yes">
            <grid type = "log" ri = "1.e-6" rf = "1.e2" npts = "1001" /></basisset>
            <sposet basisset = "LCAOBSet" name = "spo-up" size = "85"><occupation mode = "ground" />
            <coefficient size = "85" spindataset = "0" /></sposet>
            <sposet basisset = "LCAOBSet" name = "spo-dn" size = "85"><occupation mode = "ground" />
            <coefficient size = "85" spindataset = "0" /></sposet></sposet_collection><determinantset>
            <multideterminant optimize = "yes" spo_up = "spo-up" spo_dn = "spo-dn">
            <detlist size = "1487" type = "DETS" nca = "0" ncb = "0" nea = "2" neb = "2" nstates = "85" cutoff =
                 "1e-20" href = "LiH.orbs.h5" /></multideterminant></determinantset></wavefunction>)";
  test_LiH_msd_xml_input(spo_xml_string1_updated, "spo-up", 85, 105);

  app_log() << "------------------------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd input style 1 using sposet_collection with basisset added no transform" << std::endl;
  app_log() << "------------------------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1_updated_no_transform = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" cuspCorrection="no" href="LiH.orbs.h5">
      <basisset name="LCAOBSet" key="GTO" transform="no">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
      </basisset>
      <sposet basisset="LCAOBSet" name="spo-up" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-dn" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
    </sposet_collection>
    <determinantset>
      <multideterminant optimize="yes" spo_up="spo-up" spo_dn="spo-dn">
        <detlist size="1487" type="DETS" nca="0" ncb="0" nea="2" neb="2" nstates="85" cutoff="1e-20" href="LiH.orbs.h5"/>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd_xml_input(spo_xml_string1_updated_no_transform, "spo-up", 85, 105);

  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd input style 2 using sposet_collection" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string2 = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no" href="LiH.orbs.h5">
      <sposet basisset="LCAOBSet" name="spo" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
    </sposet_collection>
    <determinantset>
      <multideterminant optimize="yes" spo_up="spo" spo_dn="spo">
        <detlist size="1487" type="DETS" nca="0" ncb="0" nea="2" neb="2" nstates="85" cutoff="1e-20" href="LiH.orbs.h5"/>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd_xml_input(spo_xml_string2, "spo", 85, 105);

  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd input style 3 sposet inside determinantset" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string3 = R"(<wavefunction name="psi0" target="e">
    <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no" href="LiH.orbs.h5">
      <sposet basisset="LCAOBSet" name="spo-up" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-dn" size="85">
        <occupation mode="ground"/> \
        <coefficient size="85" spindataset="0"/>
      </sposet>
      <multideterminant optimize="yes" spo_up="spo-up" spo_dn="spo-dn">
        <detlist size="1487" type="DETS" nca="0" ncb="0" nea="2" neb="2" nstates="85" cutoff="1e-20" href="LiH.orbs.h5"/>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd_xml_input(spo_xml_string3, "spo-up", 85, 105);
}

TEST_CASE() [285/537]

qmcplusplus::TEST_CASE	(	"convertPtrToRefvectorSubset"	,
		""	[type_traits]
	)

Definition at line 84 of file test_template_types.cpp.

References CHECK(), and convertPtrToRefVectorSubset().

{
  struct Dummy2
  {
    Dummy2(int j) : i(j) {}
    int i;
  };

  std::vector<Dummy2*> pvec;
  for (int i = 0; i < 5; ++i)
    pvec.push_back(new Dummy2(i));

  auto rdum = convertPtrToRefVectorSubset(pvec, 1, 4);

  CHECK(rdum.size() == 4);
  CHECK(rdum[0].get().i == 1);

  for (int i = 0; i < 5; ++i)
    delete pvec[i];
}

TEST_CASE() [286/537]

qmcplusplus::TEST_CASE	(	"accumulator some values float"	,
		""	[estimators]
	)

Definition at line 85 of file test_accumulator.cpp.

{ test_real_accumulator<float>(); }

TEST_CASE() [287/537]

qmcplusplus::TEST_CASE	(	"ProjectData::TestDriverVersion"	,
		""	[ohmmsapp]
	)

Definition at line 85 of file test_project_data.cpp.

References doc, ProjectData::getDriverVersion(), Libxml2Document::getRoot(), ProjectData::getSeriesIndex(), okay, Libxml2Document::parseFromString(), ProjectData::put(), and REQUIRE().

{
  using DV = ProjectData::DriverVersion;
  SECTION("driver version batch")
  {
    ProjectData proj;

    const char* xml_input = R"(
      <project id="test1" series="1">
        <parameter name='driver_version'>
          batch
        </parameter>
      </project>
      )";
    Libxml2Document doc;
    bool okay = doc.parseFromString(xml_input);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    proj.put(root);
    REQUIRE(proj.getSeriesIndex() == 1);
    REQUIRE(proj.getDriverVersion() == DV::BATCH);
  }
  SECTION("driver version legacy")
  {
    ProjectData proj;
    REQUIRE(proj.getDriverVersion() == DV::LEGACY);

    const char* xml_input = R"(
      <project id="test1" series="1">
        <parameter name='driver_version'>
          legacy
        </parameter>
      </project>
      )";
    Libxml2Document doc;
    bool okay = doc.parseFromString(xml_input);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    proj.put(root);
    REQUIRE(proj.getSeriesIndex() == 1);
    REQUIRE(proj.getDriverVersion() == DV::LEGACY);
  }
  SECTION("driver version bad value")
  {
    ProjectData proj;

    const char* xml_input = R"(
      <project id=" test1 " series=" 1 ">
        <parameter name = 'driver_version' >
          linear
        </parameter>
      </project>)";
    Libxml2Document doc;
    bool okay = doc.parseFromString(xml_input);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    REQUIRE_THROWS(proj.put(root));
  }

  // host and date nodes get added for output to the .cont.xml file
}

TEST_CASE() [288/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald Quasi2D triangular"	,
		""	[hamiltonian]
	)

Definition at line 85 of file test_ewald_quasi2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, LRCoulombSingleton::QUASI2D, ParticleSet::R, ParticleSet::setName(), sqrt(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
  const double vmad_tri = -1.106102587;
  const double alat = std::sqrt(2.0*M_PI/std::sqrt(3));

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.BoxBConds[2] = false; // ppn
  lattice.ndim = 2;
  lattice.R = 0.0;
  lattice.R(0, 0) = alat;
  lattice.R(1, 0) = -1.0/2*alat;
  lattice.R(1, 1) = std::sqrt(3)/2*alat;
  lattice.R(2, 2) = 2*alat;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({1});
  elec.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();

  CoulombPBCAA caa(elec, true, false, false);

  double val = caa.evaluate(elec);
  CHECK(val == Approx(vmad_tri));
}

TEST_CASE() [289/537]

qmcplusplus::TEST_CASE	(	"tiny vector operator out"	,
		""	[OhmmsPETE]
	)

Definition at line 86 of file test_TinyVector.cpp.

References CHECK().

{
  TinyVector<double, 3> point{0.0, -0.0, 1.0};
  std::ostringstream ostr;
  ostr << point;
  std::string expected{"                 0                 0                 1"};
  CHECK(expected == ostr.str());
}

TEST_CASE() [290/537]

qmcplusplus::TEST_CASE	(	"particle_attrib_ops_complex"	,
		""	[particle_base]
	)

Definition at line 86 of file test_attrib_ops.cpp.

{
  SECTION("dim = 1") { complex_test_case<1>(); }
  SECTION("dim = 2") { complex_test_case<2>(); }
  SECTION("dim = 3") { complex_test_case<3>(); }
  SECTION("dim = 4") { complex_test_case<4>(); }
}

TEST_CASE() [291/537]

qmcplusplus::TEST_CASE	(	"OptimizableObject HDF output and input"	,
		""	[wavefunction]
	)

Definition at line 87 of file test_OptimizableObject.cpp.

References CHECK(), FakeOptimizableObject::checkInVariablesExclusive(), FakeOptimizableObject::extra_data, VariableSet::readFromHDF(), FakeOptimizableObject::readVariationalParameters(), VariableSet::writeToHDF(), and FakeOptimizableObject::writeVariationalParameters().

{
  FakeOptimizableObject fake_a("functor_a", 1.1, 2.3);
  fake_a.extra_data = 3.4;

  hdf_archive hout;
  opt_variables_type opt_vars;
  fake_a.checkInVariablesExclusive(opt_vars);
  opt_vars.writeToHDF("opt_obj.h5", hout);

  fake_a.writeVariationalParameters(hout);

  FakeOptimizableObject fake_2a("functor_a");
  hdf_archive hin;
  opt_variables_type opt_vars2;
  fake_2a.checkInVariablesExclusive(opt_vars2);

  opt_vars2.readFromHDF("opt_obj.h5", hin);
  CHECK(std::real(opt_vars2["var1"]) == Approx(1.1));
  CHECK(std::real(opt_vars2["var2"]) == Approx(2.3));

  fake_2a.readVariationalParameters(hin);

  opt_variables_type opt_vars3;
  fake_2a.checkInVariablesExclusive(opt_vars3);
  CHECK(std::real(opt_vars3["var1"]) == Approx(1.1));
  CHECK(std::real(opt_vars3["var2"]) == Approx(2.3));
  CHECK(fake_2a.extra_data == Approx(3.4));
}

TEST_CASE() [292/537]

qmcplusplus::TEST_CASE	(	"accumulator some values double"	,
		""	[estimators]
	)

Definition at line 87 of file test_accumulator.cpp.

{ test_real_accumulator<double>(); }

TEST_CASE() [293/537]

qmcplusplus::TEST_CASE	(	"kcontainer at gamma in 2D"	,
		""	[longrange]
	)

Definition at line 87 of file test_kcontainer.cpp.

References CHECK(), qmcplusplus::Units::charge::e, KContainer::kpts, KContainer::kpts_cart, lattice, sqrt(), and KContainer::updateKLists().

{
  const int ndim    = 2;
  const double alat = 1.0;
  const double blat = 2 * M_PI / alat;

  // check first 3 shells of kvectors
  const std::vector<double> kcs = {blat, std::sqrt(2) * blat, 2 * blat};
  const std::vector<int> nks    = {4, 8, 12};

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.R.diagonal(1.0);
  lattice.set(lattice.R); // compute Rv and Gv from R

  KContainer klists;
  for (int ik = 0; ik < kcs.size(); ik++)
  {
    const double kc = kcs[ik] + 1e-6;
    klists.updateKLists(lattice, kc, ndim);
    CHECK(klists.kpts.size() == nks[ik]);
  }
  const int mxk    = klists.kpts.size();
  int gvecs[12][3] = {
      {-1, 0, 0}, {0, -1, 0}, {0, 1, 0},  {1, 0, 0},  {-1, -1, 0}, {-1, 1, 0},
      {1, -1, 0}, {1, 1, 0},  {-2, 0, 0}, {0, -2, 0}, {0, 2, 0},   {2, 0, 0},
  };

  for (int ik = 0; ik < mxk; ik++)
  {
    for (int ldim = 0; ldim < ndim; ldim++)
    {
      CHECK(klists.kpts[ik][ldim] == gvecs[ik][ldim]);
      CHECK(klists.kpts[ik][ldim] * blat == Approx(klists.kpts_cart[ik][ldim]));
    }
  }
}

TEST_CASE() [294/537]

qmcplusplus::TEST_CASE	(	"Array::dimension sizes constructor"	,
		""	[OhmmsPETE]
	)

Definition at line 87 of file test_Array.cpp.

References CHECK(), and Array< T, D, ALLOC >::shape().

{
  const int dim = 2;
  Array<double, 1> vec(dim);

  Array<double, 3> rank3_tensor(2, 4, 5);
  CHECK(rank3_tensor.shape() == std::array<std::size_t, 3>{2, 4, 5});
  //  rank3_tensor.resize(5,6); this is caught at compile time.
}

TEST_CASE() [295/537]

qmcplusplus::TEST_CASE	(	"solveGeneralizedEigenvaluesCompare"	,
		""	[drivers]
	)

Definition at line 87 of file test_Eigensolver.cpp.

References CHECK(), qmcplusplus::Units::force::N, Eigensolver::solveGeneralizedEigenvalues(), and Eigensolver::solveGeneralizedEigenvalues_Inv().

{
  const int N = 4;
  Matrix<Real> Ovlp(N, N);
  Matrix<Real> Ham(N, N);

  std::mt19937 mt(100);
  std::uniform_real_distribution<Real> rnd(0.0, 1.0);


  for (int i = 0; i < N; i++)
  {
    Ovlp(i, i) = 1.0;
  }

  for (int i = 0; i < N; i++)
  {
    Ovlp(i, i) = 1.0;
    for (int j = 0; j < i; j++)
    {
      Ovlp(i, j) = rnd(mt);
      Ovlp(j, i) = Ovlp(i, j) + 0.1;
    }
  }


  for (int i = 0; i < N; i++)
  {
    Ham(i, i) = 1.0;
    for (int j = 0; j < i; j++)
    {
      Ham(i, j) = rnd(mt);
      Ham(j, i) = Ham(i, j) - 0.1;
    }
  }

  Matrix<Real> Ovlp_copy(N, N);
  Matrix<Real> Ham_copy(N, N);

  Ovlp_copy = Ovlp;
  Ham_copy  = Ham;

  std::vector<Real> ev1(N);
  Matrix<Real> evec1(N, N);
  Eigensolver::solveGeneralizedEigenvalues(Ham_copy, Ovlp_copy, ev1, evec1);

  Ovlp_copy = Ovlp;
  Ham_copy  = Ham;

  std::vector<Real> ev2(N);
  Matrix<Real> evec2(N, N);
  Eigensolver::solveGeneralizedEigenvalues_Inv(Ham_copy, Ovlp_copy, ev2, evec2);

  for (int i = 0; i < N; i++)
  {
    CHECK(ev1[i] == Approx(ev2[i]));
  }
}

TEST_CASE() [296/537]

qmcplusplus::TEST_CASE	(	"spline_function_5"	,
		""	[numerics]
	)

Definition at line 88 of file test_one_dim_cubic_spline.cpp.

References CHECK(), CubicSplineSolve(), and n.

{
  const int n = 4;
  double x[n] = {0.0, 1.2, 2.4, 3.0};
  double y[n] = {1.0, 2.0, 1.5, 1.8};
  double y2[n];

  CubicSplineSolve(x, y, n, 0.0, 1.0, y2);

  CHECK(y2[0] == Approx(3.60507));
  CHECK(y2[1] == Approx(-3.04348));
  CHECK(y2[2] == Approx(2.31884));
  CHECK(y2[3] == Approx(1.34058));
}

TEST_CASE() [297/537]

qmcplusplus::TEST_CASE	(	"WalkerControl round trip index conversions"	,
		""	[drivers][walker_control]
	)

Definition at line 89 of file test_walker_control.cpp.

References REQUIRE().

{
  std::vector<int> walker_counts; //= {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 23, 37};
  for (int i = 0; i < 1000; ++i)
    walker_counts.push_back(i);
  for (int i = 0; i < 1000000; i += 1000)
    walker_counts.push_back(i);
  for (int i = 0; i < 100000000; i += 100000)
    walker_counts.push_back(i);

  std::vector<QMCTraits::FullPrecRealType> fp_counts(walker_counts.size());
  std::vector<int> walker_count_results(walker_counts.size());
  for (int iw = 0; iw < walker_counts.size(); ++iw)
  {
    fp_counts[iw] = walker_counts[iw];
  }
  for (int iw = 0; iw < fp_counts.size(); ++iw)
  {
    walker_count_results[iw] = static_cast<int>(fp_counts[iw]);
  }
  bool all_pass = true;
  for (int iw = 0; iw < walker_counts.size(); ++iw)
  {
    all_pass &= (walker_counts[iw] == walker_count_results[iw]);
  }
  REQUIRE(all_pass);
}

TEST_CASE() [298/537]

qmcplusplus::TEST_CASE	(	"Bare KE Pulay PBC"	,
		""	[hamiltonian]
	)

Definition at line 89 of file test_bare_kinetic.cpp.

References SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), SpeciesSet::addSpecies(), RadialJastrowBuilder::buildComponent(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createSK(), doc, BareKineticEnergy::evaluate(), TrialWaveFunction::evaluateLog(), BareKineticEnergy::evaluateWithIonDerivs(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), lattice, okay, Libxml2Document::parseFromString(), BareKineticEnergy::put(), ParticleSet::R, REQUIRE(), ParticleSet::resetGroups(), Vector< T, Alloc >::resize(), ParticleSet::setName(), and ParticleSet::update().

{
  using RealType  = QMCTraits::RealType;
  using ValueType = QMCTraits::ValueType;
  using PosType   = QMCTraits::PosType;

  Communicate* c = OHMMS::Controller;

  //Cell definition:

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(20);
  lattice.LR_dim_cutoff = 15;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion0");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {6.0, 0.0, 0.0};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("Na");
  int pChargeIdx                = ion_species.addAttribute("charge");
  int iatnumber                 = ion_species.addAttribute("atomic_number");
  ion_species(pChargeIdx, pIdx) = 1;
  ion_species(iatnumber, pIdx)  = 11;
  ions.createSK();

  elec.setName("e");
  std::vector<int> agroup(2, 1);
  elec.create(agroup);
  elec.R[0]                    = {2.0, 0.0, 0.0};
  elec.R[1]                    = {3.0, 0.0, 0.0};
  SpeciesSet& tspecies         = elec.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  int massIdx                  = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  tspecies(massIdx, upIdx)     = 1.0;
  tspecies(massIdx, downIdx)   = 1.0;

  elec.createSK();

  ions.resetGroups();

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();

  //Cool.  Now to construct a wavefunction with 1 and 2 body jastrow (no determinant)
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);

  //Add the two body jastrow
  const char* particles = R"(<tmp>
  <jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
      <correlation speciesA="u" speciesB="d" rcut="10" size="8">
          <coefficients id="ud" type="Array"> 2.015599059 1.548994099 1.17959447 0.8769687661 0.6245736507 0.4133517767 0.2333851935 0.1035636904</coefficients>
        </correlation>
  </jastrow>
  </tmp>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr jas2 = xmlFirstElementChild(root);

  RadialJastrowBuilder jastrow(c, elec);
  psi.addComponent(jastrow.buildComponent(jas2));
  // Done with two body jastrow.

  //Add the one body jastrow.
  const char* particles2 = R"(<tmp>
  <jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
        <correlation elementType="Na" rcut="10" size="10" cusp="0">
          <coefficients id="eNa" type="Array"> 1.244201343 -1.188935609 -1.840397253 -1.803849126 -1.612058635 -1.35993202 -1.083353212 -0.8066295188 -0.5319252448 -0.3158819772</coefficients>
        </correlation>
      </jastrow>
  </tmp>
  )";
  bool okay3             = doc.parseFromString(particles2);
  REQUIRE(okay3);

  root = doc.getRoot();

  xmlNodePtr jas1 = xmlFirstElementChild(root);

  RadialJastrowBuilder jastrow1bdy(c, elec, ions);
  psi.addComponent(jastrow1bdy.buildComponent(jas1));

  const char* kexml = R"(<tmp></tmp>)";

  root = doc.getRoot();

  xmlNodePtr h1 = xmlFirstElementChild(root);

  BareKineticEnergy bare_ke(elec, psi);
  bare_ke.put(h1);

  // update all distance tables
  ions.update();
  elec.update();

  RealType logpsi = psi.evaluateLog(elec);

  RealType keval = bare_ke.evaluate(elec);

  //This is validated against an alternate code path (waveefunction tester for local energy).
  CHECK(keval == Approx(-0.147507745));

  ParticleSet::ParticlePos HFTerm, PulayTerm;
  HFTerm.resize(ions.getTotalNum());
  PulayTerm.resize(ions.getTotalNum());

  RealType keval2 = bare_ke.evaluateWithIonDerivs(elec, ions, psi, HFTerm, PulayTerm);

  CHECK(keval2 == Approx(-0.147507745));
  //These are validated against finite differences (delta=1e-6).
  CHECK(PulayTerm[0][0] == Approx(-0.13166));
  CHECK(PulayTerm[0][1] == Approx(0.0));
  CHECK(PulayTerm[0][2] == Approx(0.0));
  CHECK(PulayTerm[1][0] == Approx(-0.12145));
  CHECK(PulayTerm[1][1] == Approx(0.0));
  CHECK(PulayTerm[1][2] == Approx(0.0));
}

TEST_CASE() [299/537]

qmcplusplus::TEST_CASE	(	"HamiltonianFactory pseudopotential"	,
		""	[hamiltonian]
	)

Definition at line 89 of file test_hamiltonian_factory.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), WaveFunctionFactory::buildEmptyTWFForTesting(), OHMMS::Controller, createElectronParticleSet(), doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), HamiltonianFactory::put(), and REQUIRE().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto elec_ptr = createElectronParticleSet(simulation_cell);
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);

  auto &ions(*ions_ptr), elec(*elec_ptr);

  ions.setName("ion0");
  std::vector<int> agroup({1});
  ions.create(agroup);

  SpeciesSet& tspecies           = ions.getSpeciesSet();
  int idx                        = tspecies.addSpecies("C");
  int chargeIdx                  = tspecies.addAttribute("charge");
  int atomicNumberIdx            = tspecies.addAttribute("atomicnumber");
  tspecies(chargeIdx, idx)       = 4;
  tspecies(atomicNumberIdx, idx) = 6;

  HamiltonianFactory::PSetMap particle_set_map;
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));

  RuntimeOptions runtime_options;
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", WaveFunctionFactory::buildEmptyTWFForTesting(runtime_options, "psi0"));

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  const char* hamilonian_xml = R"(<hamiltonian name="h0" type="generic" target="e">
    <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
        <pseudo elementType="C" href="C.BFD.xml"/>
     </pairpot>
</hamiltonian>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(hamilonian_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  hf.put(root);
}

TEST_CASE() [300/537]

qmcplusplus::TEST_CASE	(	"FairDivideAligned"	,
		""	[utilities]
	)

Definition at line 90 of file test_partition.cpp.

References FairDivideAligned(), and REQUIRE().

{
  int first, last;

  FairDivideAligned(37, 6, 5, 2, first, last);
  REQUIRE(first == 24);
  REQUIRE(last == 36);

  FairDivideAligned(37, 6, 5, 4, first, last);
  REQUIRE(first == 37);
  REQUIRE(last == 37);

  FairDivideAligned(37, 6, 1, 0, first, last);
  REQUIRE(first == 0);
  REQUIRE(last == 37);
}

TEST_CASE() [301/537]

qmcplusplus::TEST_CASE	(	"updateXmlNodes with existing element"	,
		""	[drivers]
	)

Definition at line 90 of file test_QMCCostFunctionBase.cpp.

References QMCCostFunctionTest::callUpdateXmlNodes(), comm, OHMMS::Controller, doc, QMCCostFunctionTest::getDoc(), Libxml2Document::getRoot(), getXMLAttributeValue(), okay, Libxml2Document::parseFromString(), REQUIRE(), QMCCostFunctionBase::setRootName(), and QMCCostFunctionBase::setWaveFunctionNode().

{
  const SimulationCell simulation_cell;
  MCWalkerConfiguration w(simulation_cell);
  QMCHamiltonian h;
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);

  Communicate* comm = OHMMS::Controller;

  QMCCostFunctionTest cost(w, psi, h, comm);
  cost.setRootName("tmp2");

  const char* wf_xml = R"(
<wavefunction>
  <override_variational_parameters href="vp.tmp.h5"/>
</wavefunction>
    )";

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_xml);
  REQUIRE(okay);
  cost.setWaveFunctionNode(doc.getRoot());

  cost.callUpdateXmlNodes();
  //cost.printXml();

  xmlXPathContextPtr acontext = xmlXPathNewContext(cost.getDoc());
  OhmmsXPathObject check_elem("//override_variational_parameters", acontext);
  REQUIRE(check_elem.size() == 1);

  std::string href = getXMLAttributeValue(check_elem[0], "href");
  REQUIRE(href == "tmp2.vp.h5");

  xmlXPathFreeContext(acontext);
}

TEST_CASE() [302/537]

qmcplusplus::TEST_CASE	(	"ModernStringUtils_string2Int"	,
		""	[utilities]
	)

Definition at line 90 of file test_ModernStringUtils.cpp.

References CHECK().

{
  std::string_view svalue{"1003"};
  auto value = string2Int<int>(svalue);
  CHECK(value == 1003);
  long too_large_for_int = std::numeric_limits<int>::max();
  too_large_for_int += 2;
  std::ostringstream input;
  input << too_large_for_int;
//Safety pre stdlibcxx 10 doesn't seem worth the effort
#if _GLIBCXX_RELEASE > 10
  CHECK_THROWS_AS(string2Int<int>(input.str()), std::range_error);
  CHECK_THROWS_AS(string2Int<int>("bad"), std::runtime_error);
#endif
  long big_enough = string2Int<decltype(big_enough)>(input.str());
  CHECK(big_enough == too_large_for_int);
} // namespace qmcplusplus

TEST_CASE() [303/537]

qmcplusplus::TEST_CASE	(	"test_timer_flat_profile"	,
		""	[utilities]
	)

Definition at line 91 of file test_timer.cpp.

References TimerManager< TIMER >::FlatProfileData::callList, CHECK(), TimerManager< TIMER >::collate_flat_profile(), TimerManager< TIMER >::createTimer(), TimerManager< TIMER >::FlatProfileData::nameList, REQUIRE(), set_num_calls(), set_total_time(), and TimerManager< TIMER >::FlatProfileData::timeList.

{
  FakeTimerManager tm;
  FakeTimer* t1 = tm.createTimer("timer1");
  set_total_time(t1, 1.1);
  set_num_calls(t1, 2);

  FakeTimerManager::FlatProfileData p;
  tm.collate_flat_profile(NULL, p);

  REQUIRE(p.nameList.size() == 1);
  REQUIRE(p.nameList.at("timer1") == 0);
  REQUIRE(p.timeList.size() == 1);
  CHECK(p.timeList[0] == Approx(1.1));
  REQUIRE(p.callList.size() == 1);
  REQUIRE(p.callList[0] == 2);
}

TEST_CASE() [304/537]

qmcplusplus::TEST_CASE	(	"symmetric_distance_table PBC"	,
		""	[particle]
	)

Definition at line 91 of file test_ParticleSet.cpp.

References ParticleSet::addTable(), CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::create(), DistanceTableAA::getDistances(), ParticleSet::getDistTableAA(), ParticleSet::R, CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), ParticleSet::setName(), and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds = true; // periodic
  Lattice.R = ParticleSet::Tensor_t(6.74632230, 6.74632230, 0.00000000, 0.00000000, 3.37316115, 3.37316115, 3.37316115,
                                    0.00000000, 3.37316115);
  Lattice.reset();

  const SimulationCell simulation_cell(Lattice);
  ParticleSet source(simulation_cell);

  source.setName("electrons");

  source.create({4});
  source.R[0] = ParticleSet::PosType(0.00000000, 0.00000000, 0.00000000);
  source.R[1] = ParticleSet::PosType(1.68658058, 1.68658058, 1.68658058);
  source.R[2] = ParticleSet::PosType(3.37316115, 3.37316115, 0.00000000);
  source.R[3] = ParticleSet::PosType(5.05974172, 5.05974172, 1.68658058);

  const int TableID = source.addTable(source);
  source.update();
  const auto& d_aa      = source.getDistTableAA(TableID);
  const auto& aa_dists  = d_aa.getDistances();
  const auto& aa_displs = d_aa.getDisplacements();

  CHECK(aa_dists[2][1] == Approx(2.9212432441));
  CHECK(aa_displs[2][1][0] == Approx(-1.68658057));
  CHECK(aa_displs[2][1][1] == Approx(-1.68658057));
  CHECK(aa_displs[2][1][2] == Approx(1.68658057));
}

TEST_CASE() [305/537]

qmcplusplus::TEST_CASE	(	"read_particleset_recorder_xml"	,
		""	[particle_io][xml]
	)

Definition at line 91 of file test_xml_io.cpp.

References CHECK(), doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), XMLParticleParser::readXML(), and REQUIRE().

{
  const char* particles = R"(<tmp>
<particleset name="ion0" size="3">
  <group name="He">
    <parameter name="charge">2</parameter>
  </group>
  <group name="H">
    <parameter name="charge">1</parameter>
  </group>
  <attrib name="position" datatype="posArray">
    0.1 0.2 0.3
    0.3 0.1 0.2
    0.2 0.3 0.1
  </attrib>
  <attrib name="ionid" datatype="stringArray">
    H He He
  </attrib>
</particleset>
</tmp>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell), electrons(simulation_cell);

  XMLParticleParser parse_ions(ions);
  xmlNodePtr part1 = xmlFirstElementChild(root);
  parse_ions.readXML(part1);

  CHECK(ions.groups() == 2);
  CHECK(ions.R.size() == 3);
  CHECK(ions.GroupID[0] == 0); // He
  CHECK(ions.GroupID[1] == 0); // He
  CHECK(ions.GroupID[2] == 1); // H
  CHECK(ions.R[0][0] == Approx(0.3));
  CHECK(ions.R[0][1] == Approx(0.1));
  CHECK(ions.R[0][2] == Approx(0.2));
  CHECK(ions.R[1][0] == Approx(0.2));
  CHECK(ions.R[1][1] == Approx(0.3));
  CHECK(ions.R[1][2] == Approx(0.1));
  CHECK(ions.R[2][0] == Approx(0.1));
  CHECK(ions.R[2][1] == Approx(0.2));
  CHECK(ions.R[2][2] == Approx(0.3));
  CHECK(ions.getName() == "ion0");
}

TEST_CASE() [306/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerNew::collectMainEstimators"	,
		""	[estimators]
	)

Definition at line 92 of file test_EstimatorManagerNew.cpp.

References CHECK(), EstimatorManagerNewTest::collectMainEstimators(), OHMMS::Controller, EstimatorManagerNewTest::em, embt, EstimatorManagerNewTest::fakeMainScalarSamples(), EstimatorManagerNew::get_AverageCache(), ham, REQUIRE(), and EstimatorManagerNewTest::testReplaceMainEstimator().

{
  Communicate* c = OHMMS::Controller;

  QMCHamiltonian ham;
  testing::EstimatorManagerNewTest embt(ham, c, 1);
  // by design we have done no averaging here
  // the division by total weight happens only when a block is over and the
  // accumulated data has been reduced down.  So here there should just be simple sums.

  REQUIRE(embt.testReplaceMainEstimator());

  embt.fakeMainScalarSamples();
  embt.collectMainEstimators();
  double correct_value = 5.0;
  CHECK(embt.em.get_AverageCache()[0] == Approx(correct_value));
  correct_value = 8.0;
  CHECK(embt.em.get_AverageCache()[1] == Approx(correct_value));
  correct_value = 11.0;
  CHECK(embt.em.get_AverageCache()[2] == Approx(correct_value));
  correct_value = 14.0;
  CHECK(embt.em.get_AverageCache()[3] == Approx(correct_value));
}

TEST_CASE() [307/537]

qmcplusplus::TEST_CASE	(	"QMCDriverFactory create VMCBatched driver"	,
		""	[qmcapp]
	)

Definition at line 92 of file test_QMCDriverFactory.cpp.

References ProjectData::BATCH, CHECK(), comm, OHMMS::Controller, qmcplusplus::testing::createDriver(), doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), QMCDriverFactory::DriverAssemblyState::new_run_type, node, okay, Libxml2Document::parseFromString(), QMCDriverFactory::readSection(), REQUIRE(), test_project, qmcplusplus::testing::valid_vmc_batch_input_vmc_batch_index, qmcplusplus::testing::valid_vmc_input_sections, qmcplusplus::testing::valid_vmc_input_vmc_batch_index, and VMC_BATCH.

{
  Communicate* comm;
  comm = OHMMS::Controller;
  using namespace testing;

  SECTION("driver version behavior")
  {
    ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
    QMCDriverFactory driver_factory(test_project);

    Libxml2Document doc;
    bool okay = doc.parseFromString(valid_vmc_input_sections[valid_vmc_input_vmc_batch_index]);
    REQUIRE(okay);
    xmlNodePtr node                           = doc.getRoot();
    QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(node);
    REQUIRE(das.new_run_type == QMCRunType::VMC_BATCH);

    auto qmc_driver = testing::createDriver(test_project.getRuntimeOptions(), comm, driver_factory, node, das);
    REQUIRE(qmc_driver != nullptr);
    REQUIRE_NOTHROW(dynamic_cast<VMCBatched&>(*qmc_driver));
    REQUIRE_THROWS(dynamic_cast<VMC&>(*qmc_driver));
    CHECK(qmc_driver->getEngineName() == "VMCBatched");
  }
  SECTION("Deprecated _batch behavior")
  {
    using namespace testing;
    ProjectData test_project;
    QMCDriverFactory driver_factory(test_project);

    Libxml2Document doc;
    bool okay = doc.parseFromString(valid_vmc_input_sections[valid_vmc_batch_input_vmc_batch_index]);
    REQUIRE(okay);
    xmlNodePtr node                           = doc.getRoot();
    QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(node);
    REQUIRE(das.new_run_type == QMCRunType::VMC_BATCH);

    auto qmc_driver = testing::createDriver(test_project.getRuntimeOptions(), comm, driver_factory, node, das);

    REQUIRE(qmc_driver != nullptr);
    REQUIRE_NOTHROW(dynamic_cast<VMCBatched&>(*qmc_driver));
    REQUIRE_THROWS(dynamic_cast<VMC&>(*qmc_driver));
    CHECK(qmc_driver->getEngineName() == "VMCBatched");
  }
}

TEST_CASE() [308/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-B BCC H"	,
		""	[hamiltonian]
	)

Definition at line 94 of file test_coulomb_pbcAB.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAB::evalConsts(), CoulombPBCAA::evaluate(), CoulombPBCAB::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.77945227);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.88972614, 1.88972614, 1.88972614};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();
  ions.update();

  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.5, 0.0, 0.0};
  elec.R[1]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.resetGroups();
  elec.createSK();
  elec.addTable(ions);
  elec.update();

  CoulombPBCAB cab(ions, elec);

  // Background charge term
  double consts = cab.evalConsts(elec);
  CHECK(consts == Approx(0.0267892759 * 4)); // not validated


  double val_ei = cab.evaluate(elec);
  CHECK(val_ei == Approx(-2.219665062 + 0.0267892759 * 4)); // not validated


  CoulombPBCAA caa_elec(elec, false, false, false);
  CoulombPBCAA caa_ion(ions, false, false, false);
  double val_ee = caa_elec.evaluate(elec);
  double val_ii = caa_ion.evaluate(ions);
  double sum    = val_ee + val_ii + val_ei;
  CHECK(sum == Approx(-3.143491064)); // Can be validated via Ewald summation elsewhere
                                      // -3.14349127313640
}

TEST_CASE() [309/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-B BCC H Ewald3D"	,
		""	[hamiltonian]
	)

Definition at line 94 of file test_coulomb_pbcAB_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAB::evalConsts(), CoulombPBCAA::evaluate(), CoulombPBCAB::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.77945227);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.88972614, 1.88972614, 1.88972614};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();
  ions.update();


  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.5, 0.0, 0.0};
  elec.R[1]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.resetGroups();
  elec.createSK();
  elec.addTable(ions);
  elec.update();


  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);

  CoulombPBCAB cab(ions, elec);

  // Background charge term
  double consts = cab.evalConsts(elec);
  CHECK(consts == Approx(0.0277076538 * 4)); //not validated


  double val_ei = cab.evaluate(elec);
  CHECK(val_ei == Approx(-2.223413 + 0.0277076538 * 4)); //Not validated


  CoulombPBCAA caa_elec(elec, false, false, false);
  CoulombPBCAA caa_ion(ions, false, false, false);
  double val_ee = caa_elec.evaluate(elec);
  double val_ii = caa_ion.evaluate(ions);
  double sum    = val_ee + val_ii + val_ei;

  CHECK(val_ee == Approx(-0.012808 - 0.0277076538 * 2));
  CHECK(val_ii == Approx(-0.907659 - 0.0277076538 * 2));
  CHECK(sum == Approx(-3.143880)); // Can be validated via Ewald summation elsewhere
                                   // -3.14349127313640

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
}

TEST_CASE() [310/537]

qmcplusplus::TEST_CASE

(

"Crowd redistribute walkers"

)

Definition at line 94 of file test_Crowd.cpp.

References crowd, CrowdWithWalkers::get_crowd(), CrowdWithWalkers::hams, CrowdWithWalkers::makeAnotherPointWalker(), pools, CrowdWithWalkers::psets, REQUIRE(), CrowdWithWalkers::twfs, and CrowdWithWalkers::walkers.

{
  using namespace testing;
  SetupPools pools;

  CrowdWithWalkers crowd_with_walkers(pools);
  Crowd& crowd = crowd_with_walkers.get_crowd();

  crowd_with_walkers.makeAnotherPointWalker();
  crowd.clearWalkers();
  for (int iw = 0; iw < crowd_with_walkers.walkers.size(); ++iw)
    crowd.addWalker(*crowd_with_walkers.walkers[iw], *crowd_with_walkers.psets[iw], *crowd_with_walkers.twfs[iw],
                    *crowd_with_walkers.hams[iw]);
  REQUIRE(crowd.size() == 3);
}

TEST_CASE() [311/537]

qmcplusplus::TEST_CASE	(	"Gaussian Combo P"	,
		""	[numerics]
	)

Definition at line 95 of file test_gaussian_basis.cpp.

References GaussianCombo< T >::addGaussian(), CHECK(), GaussianCombo< T >::d2Y, GaussianCombo< T >::d3Y, GaussianCombo< T >::df(), GaussianCombo< T >::dY, GaussianCombo< T >::evaluate(), GaussianCombo< T >::evaluateAll(), GaussianCombo< T >::evaluateWithThirdDeriv(), GaussianCombo< T >::f(), REQUIRE(), GaussianCombo< T >::size(), and GaussianCombo< T >::Y.

{
  GaussianCombo<real_type> gc(1, false);

  // cc-pVDZ for C, the 2P basis
  gc.addGaussian(0.0381090, 9.4390000);
  gc.addGaussian(0.2094800, 2.0020000);
  gc.addGaussian(0.5085570, 0.5456000);

  REQUIRE(gc.size() == 3);

  real_type r = 1.3;
  real_type f = gc.f(r);

  CHECK(f == Approx(0.326057642350121));

  f = gc.evaluate(r, 1.0 / r);
  CHECK(f == Approx(0.326057642350121));

  real_type df = gc.df(r);
  CHECK(df == Approx(-0.649531407846947));

  gc.evaluateAll(r, 1.0 / r);
  CHECK(gc.Y == Approx(0.326057642350121));
  CHECK(gc.dY == Approx(-0.649531407846947));
  CHECK(gc.d2Y == Approx(1.39522444199589));

  gc.evaluateWithThirdDeriv(r, 1.0 / r);
  CHECK(gc.Y == Approx(0.326057642350121));
  CHECK(gc.dY == Approx(-0.649531407846947));
  CHECK(gc.d2Y == Approx(1.39522444199589));
  CHECK(gc.d3Y == Approx(-3.38467690038774));
}

TEST_CASE() [312/537]

qmcplusplus::TEST_CASE	(	"InputSection::InputSection"	,
		""	[estimators]
	)

Definition at line 96 of file test_InputSection.cpp.

References CHECK(), and InputSection::has().

{
  // empty input section
  TestInputSection ti;
  // no values assigned yet
  CHECK(!ti.has("name"));
  CHECK(!ti.has("samples"));
  CHECK(!ti.has("kmax"));
  CHECK(!ti.has("full"));
  CHECK(!ti.has("label"));
  CHECK(!ti.has("count"));
  CHECK(!ti.has("width"));
  CHECK(!ti.has("rational"));
  CHECK(!ti.has("sposets"));
}

TEST_CASE() [313/537]

qmcplusplus::TEST_CASE	(	"gaussian random input zero"	,
		""	[particle_base]
	)

Definition at line 96 of file test_random_seq.cpp.

References assignGaussRand(), CHECK(), and FakeRandom< T >::set_value().

{
  FakeRandom rg;
  rg.set_value(0.0);
  std::vector<double> a(2);
  assignGaussRand(a.data(), 2, rg);

  // uniform RNG input is 0.0
  CHECK(a[0] == Approx(0.0));
  CHECK(a[1] == Approx(0.0));
}

TEST_CASE() [314/537]

qmcplusplus::TEST_CASE	(	"ReadFileBuffer_sorep"	,
		""	[hamiltonian]
	)

Definition at line 96 of file test_ecp.cpp.

References CHECK(), OHMMS::Controller, getSplinedSOPot(), okay, ECPComponentBuilder::pp_so, ECPComponentBuilder::read_pp_file(), REQUIRE(), and ECPComponentBuilder::Zeff.

{
  Communicate* c = OHMMS::Controller;

  ECPComponentBuilder ecp("test_read_sorep", c);

  bool okay = ecp.read_pp_file("so_ecp_test.xml");
  REQUIRE(okay);

  REQUIRE(ecp.Zeff == 13);

  double rlist[5] = {0.001, 0.500, 1.000, 2.000, 10.000};
  double so_p[5]  = {0.999999000005, 0.778800783071, 0.3678794411714, 0.01831563888873418, 0.000};
  double so_d[5]  = {9.99998000e-01, 6.06530660e-01, 1.35335283e-01, 3.35462628e-04, 0.000};
  double so_f[5]  = {9.99997000e-01, 4.72366553e-01, 4.97870684e-02, 6.14421235e-06, 0.000};

  for (int i = 0; i < 5; i++)
  {
    double r        = rlist[i];
    double so_p_ref = so_p[i];
    double so_d_ref = so_d[i];
    double so_f_ref = so_f[i];

    double so_p_val = getSplinedSOPot(ecp.pp_so.get(), 0, r);
    double so_d_val = getSplinedSOPot(ecp.pp_so.get(), 1, r);
    double so_f_val = getSplinedSOPot(ecp.pp_so.get(), 2, r);

    CHECK(so_p_val == Approx(so_p_ref));
    CHECK(so_d_val == Approx(so_d_ref));
    CHECK(so_f_val == Approx(so_f_ref));
  }

  // TODO: add more checks that pseudopotential file was read correctly
}

TEST_CASE() [315/537]

qmcplusplus::TEST_CASE	(	"fillOverlapAndHamiltonianMatrices"	,
		""	[drivers]
	)

Definition at line 97 of file test_QMCCostFunctionBatched.cpp.

References CHECK(), comm, OHMMS::Controller, LinearMethodTestSupport::costFn, QMCCostFunctionBase::ENERGY_NEW, QMCCostFunctionBatched::fillOverlapHamiltonianMatrices(), LinearMethodTestSupport::getDerivRecords(), LinearMethodTestSupport::getHDerivRecords(), LinearMethodTestSupport::getRecordsOnNode(), LinearMethodTestSupport::getSumValue(), ham, qmcplusplus::Units::force::N, QMCCostFunctionBase::REWEIGHT, LinearMethodTestSupport::set_samples_and_param(), QMCCostFunctionBase::SUM_E_WGT, QMCCostFunctionBase::SUM_ESQ_WGT, and QMCCostFunctionBase::SUM_WGT.

{
  std::vector<int> walkers_per_crowd{1};

  using Return_rt = qmcplusplus::QMCTraits::RealType;

  Communicate* comm = OHMMS::Controller;

  testing::LinearMethodTestSupport lin(walkers_per_crowd, comm);

  int numSamples = 1;
  int numParam   = 1;
  lin.set_samples_and_param(numSamples, numParam);

  std::vector<Return_rt>& SumValue           = lin.getSumValue();
  SumValue[QMCCostFunctionBase::SUM_WGT]     = 1.0;
  SumValue[QMCCostFunctionBase::SUM_E_WGT]   = -1.3;
  SumValue[QMCCostFunctionBase::SUM_ESQ_WGT] = 1.69;

  auto& RecordsOnNode                               = lin.getRecordsOnNode();
  RecordsOnNode(0, QMCCostFunctionBase::REWEIGHT)   = 1.0;
  RecordsOnNode(0, QMCCostFunctionBase::ENERGY_NEW) = -1.4;

  auto& derivRecords = lin.getDerivRecords();
  derivRecords(0, 0) = 1.1;

  auto& HDerivRecords = lin.getHDerivRecords();
  HDerivRecords(0, 0) = -1.2;

  int N = numParam + 1;
  Matrix<Return_rt> ham(N, N);
  Matrix<Return_rt> ovlp(N, N);
  lin.costFn.fillOverlapHamiltonianMatrices(ham, ovlp);

  CHECK(ovlp(0, 0) == Approx(1.0));
  CHECK(ovlp(1, 0) == Approx(0.0));
  CHECK(ovlp(0, 1) == Approx(0.0));
  // With one sample, value is always zero
  CHECK(ovlp(1, 1) == Approx(0.0));

  CHECK(ham(0, 0) == Approx(-1.3));
  // With one sample, values are always zero
  CHECK(ham(1, 0) == Approx(0.0));
  CHECK(ham(0, 1) == Approx(-1.2));
  CHECK(ham(1, 1) == Approx(0.0));
}

TEST_CASE() [316/537]

qmcplusplus::TEST_CASE	(	"get scaled drift real"	,
		""	[drivers][drift]
	)

Definition at line 97 of file test_drift.cpp.

References CHECK(), ParticleSet::create(), ParticleSet::G, DriftModifierUNR::getDrift(), ParticleSet::setName(), and sqrt().

{
  const SimulationCell simulation_cell;
  MCWalkerConfiguration elec(simulation_cell);

  elec.setName("elec");
  std::vector<int> agroup(1);
  agroup[0] = 1;
  elec.create(agroup);

  ParticleSet::RealType tau  = 0.5;
  ParticleSet::RealType mass = 0.85;
  std::vector<ParticleSet::RealType> massinv(1, 1. / mass);
  ParticleSet::PosType drift;

  // check from -xtot/2 to xtot/2 in step size of dx i.e. np.arange(-xtot/2,xtot/2,dx)
  double xtot  = 10.;
  int nx       = 100;
  double gradx = -xtot / 2.;
  double dx    = xtot / nx;

  DriftModifierUNR DM;
  for (int ix = 0; ix < nx; ix++)
  {
    elec.G[0][0] = gradx;
    DM.getDrift(tau / mass, elec.G[0], drift);
    double dval = drift[0];

    double scale_factor = (-1. + std::sqrt(1. + 2. * gradx * gradx * tau / mass)) / (gradx * gradx * tau / mass);
    CHECK(dval == Approx(scale_factor * gradx * tau / mass));

    gradx += dx;
  }
}

TEST_CASE() [317/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald2D triangular"	,
		""	[hamiltonian]
	)

Definition at line 97 of file test_ewald2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::setName(), sqrt(), LRCoulombSingleton::STRICT2D, LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::STRICT2D;
  const double vmad_tri = -1.1061025865191676;
  const double alat = std::sqrt(2.0*M_PI/std::sqrt(3));

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.ndim = 2;
  lattice.R = 0.0;
  lattice.R(0, 0) = alat;
  lattice.R(1, 0) = -1.0/2*alat;
  lattice.R(1, 1) = std::sqrt(3)/2*alat;
  lattice.R(2, 2) = 2*alat;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({1});
  elec.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();

  CoulombPBCAA caa = CoulombPBCAA(elec, true, false, false);

  double val = caa.evaluate(elec);
  CHECK(val == Approx(vmad_tri));
}

TEST_CASE() [318/537]

qmcplusplus::TEST_CASE	(	"checkMatrix_real"	,
		""	[utilities][for_testing]
	)

Definition at line 97 of file test_checkMatrix.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), and REQUIRE().

{
  // clang-format off
  std::vector<double> a_vec{2.3, 4.5, 2.6,
                            0.5, 8.5, 3.3,
                            1.8, 4.4, 4.9};
  MatrixAccessor<double> a_mat(a_vec.data(), 3, 3);
  std::vector<double> b_vec{2.3, 4.5, 2.6,
                            0.5, 8.5, 3.3,
                            1.8, 4.4, 4.9};
  MatrixAccessor<double> b_mat(b_vec.data(), 3, 3);

  auto check_matrix_result = checkMatrix(a_mat, b_mat);
  // This would be how you would fail and print the information about what element failed.
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  std::vector<double> c_vec{2.3, 4.5, 2.6, 0.0,
                            0.5, 8.5, 3.3, 0.0,
                            1.8, 4.4, 4.9, 0,0,
                            0.0, 0.0, 0.0, 0.0};
  MatrixAccessor<double> c_mat(c_vec.data(), 4, 4);
  // clang-format on

  check_matrix_result = checkMatrix(a_mat, c_mat);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  b_vec[0]                   = 1.0;
  b_vec[5]                   = 3.6;
  check_matrix_result        = checkMatrix(a_mat, b_mat, true);
  std::string::size_type pos = 0;
  int lines                  = 0;
  while (true)
  {
    pos = check_matrix_result.result_message.find("\n", pos);
    if (pos == std::string::npos)
      break;
    ++pos;
    ++lines;
  }
  CHECK(lines == 2);
  REQUIRE(check_matrix_result.result == false);
}

TEST_CASE() [319/537]

qmcplusplus::TEST_CASE	(	"find minimum"	,
		""	[numerics]
	)

Definition at line 98 of file test_min_oned.cpp.

References MinTest::find_min().

{
  MinTest min_test;
  min_test.find_min(1.3);
  min_test.find_min(-1.3);
  min_test.find_min(10.0);

  MinTest min_test2(1.5);
  min_test2.find_min(1.3);
  min_test2.find_min(-1.3);
  min_test2.find_min(10.0);

  MinTest min_test3(-0.5);
  min_test3.find_min(1.3);
  min_test3.find_min(-1.3);
  min_test3.find_min(10.0);
}

TEST_CASE() [320/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerInput::moveFromEstimatorInputs"	,
		""	[estimators]
	)

Definition at line 98 of file test_EstimatorManagerInput.cpp.

References doc, emi(), EstimatorManagerInput::get_estimator_inputs(), Libxml2Document::getRoot(), node, okay, Libxml2Document::parseFromString(), REQUIRE(), EstimatorManagerInputTests::testAppendFromXML(), and ValidSpinDensityInput::xml.

{
  using namespace testing;
  EstimatorManagerInputTests emit;
  EstimatorManagerInput emi;

  {
    using input = testing::ValidOneBodyDensityMatricesInput;
    Libxml2Document doc;
    bool okay = doc.parseFromString(input::xml[input::VANILLA]);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    emit.testAppendFromXML<OneBodyDensityMatricesInput>(emi, node);
  }
  {
    Libxml2Document doc;
    using spin_input = testing::ValidSpinDensityInput;
    bool okay = doc.parseFromString(spin_input::xml[spin_input::GRID]);
    REQUIRE(okay);
    xmlNodePtr node = doc.getRoot();
    emit.testAppendFromXML<SpinDensityInput>(emi, node);
  }
  TakesAMovedInput<SpinDensityInput> takes_sdi(
      std::move(std::get<SpinDensityInput>(emi.get_estimator_inputs().back())));
  emi.get_estimator_inputs().pop_back();
  TakesAMovedInput<OneBodyDensityMatricesInput> takes_obdmi(
      std::move(std::get<OneBodyDensityMatricesInput>(emi.get_estimator_inputs().back())));
  emi.get_estimator_inputs().pop_back();
}

TEST_CASE() [321/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A elec Ewald3D"	,
		""	[hamiltonian]
	)

Definition at line 98 of file test_coulomb_pbcAA_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evalConsts(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::setName(), and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(1.0);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);

  elec.setName("elec");
  elec.create({1});
  elec.R[0]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();

  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(elec);
  LRCoulombSingleton::CoulombHandler->initBreakup(elec);

  CoulombPBCAA caa(elec, true, false, false);

  // Self-energy correction, no background charge for e-e interaction
  double consts = caa.evalConsts();
  CHECK(consts == Approx(-3.142553));

  double val = caa.evaluate(elec);
  CHECK(val == Approx(-1.418927)); // not validated

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
}

TEST_CASE() [322/537]

qmcplusplus::TEST_CASE	(	"WalkerControl::determineNewWalkerPopulation"	,
		""	[drivers][walker_control]
	)

Definition at line 99 of file test_WalkerControl.cpp.

References CHECK(), and UnifiedDriverWalkerControlMPITest::testNewDistribution().

{
  std::vector<int> minus;
  std::vector<int> plus;

  testing::UnifiedDriverWalkerControlMPITest::testNewDistribution(minus, plus);
  CHECK(minus.size() == 2);
  CHECK(plus.size() == 2);
}

TEST_CASE() [323/537]

qmcplusplus::TEST_CASE	(	"readLine"	,
		""	[utilities]
	)

Definition at line 99 of file test_parser.cpp.

References readLine(), and REQUIRE().

{
  ParseCaseVector_t tlist = {
      // Input string, list of expected tokens, extra  split characters
      {"", {""}},
      {"one", {"one"}},
      {"one\ntwo", {"one", "two"}},
      {"one;two", {"one", "two"}},
      {"one\\\ntwo", {"onetwo"}},
      {"one\\ two", {"one\\ two"}},
      {"12345678901234567890extra", {"1234567890123456789"}}, // assuming bufLen=20 below
  };


  for (auto& tc : tlist)
  {
    SECTION(string("Parsing string: ") + tc.input)
    {
      const int bufLen = 20;
      char buf[bufLen];
      std::istringstream input(tc.input);
      for (int i = 0; i < tc.output.size(); i++)
      {
        char* out = readLine(buf, bufLen, input);
        REQUIRE(buf == tc.output[i]);
        if (i == tc.output.size() - 1)
        {
          REQUIRE(out == NULL);
        }
        else
        {
          REQUIRE(out != NULL);
        }
      }
    }
  }
}

TEST_CASE() [324/537]

qmcplusplus::TEST_CASE	(	"NestedContainers"	,
		""	[OhmmsPETE]
	)

Definition at line 100 of file test_Vector.cpp.

References CHECK(), Vector< T, Alloc >::clear(), REQUIRE(), Vector< T, Alloc >::resize(), and Vector< T, Alloc >::size().

{
  Vector<std::vector<int>> vec_of_vecs(2);
  vec_of_vecs[0].push_back(123);
  vec_of_vecs.resize(5);
  vec_of_vecs[0].clear();
  vec_of_vecs[0].push_back(123);
  vec_of_vecs.resize(0);
  vec_of_vecs.resize(3);
  vec_of_vecs[0].push_back(123);
  CHECK(vec_of_vecs[0].back() == 123);

  Vector<std::vector<int>> vec_copy(vec_of_vecs);
  REQUIRE(vec_copy.size() == 3);
  REQUIRE(vec_copy[0].size() == 1);
  CHECK(vec_copy[0].back() == 123);

  Vector<std::vector<int>> vec_assign;
  vec_assign = vec_of_vecs;
  REQUIRE(vec_copy.size() == 3);
  REQUIRE(vec_copy[0].size() == 1);
  CHECK(vec_copy[0].back() == 123);
}

TEST_CASE() [325/537]

qmcplusplus::TEST_CASE	(	"VectorSoaContainer assignment"	,
		""	[OhmmsSoA]
	)

Definition at line 101 of file test_vector_soa.cpp.

References CHECK(), and VectorSoaContainer< T, D, Alloc >::copyIn().

{
  Vector<TinyVector<double, 3>> R(4);
  VectorSoaContainer<double, 3> RSoA(4);

  R[0] = TinyVector<double, 3>(0.00000000, 0.00000000, 0.00000000);
  R[1] = TinyVector<double, 3>(1.68658058, 1.68658058, 1.68658058);
  R[2] = TinyVector<double, 3>(3.37316115, 3.37316115, 0.00000000);
  R[3] = TinyVector<double, 3>(5.05974172, 5.05974172, 1.68658058);
  RSoA.copyIn(R);

  VectorSoaContainer<double, 3> rsoa_assign;
  rsoa_assign = RSoA;
  CHECK(rsoa_assign[3][0] == Approx(5.05974172));
  CHECK(rsoa_assign[3][1] == Approx(5.05974172));
  CHECK(rsoa_assign[3][2] == Approx(1.68658058));

  Vector<TinyVector<double, 3>> r_big(5);
  VectorSoaContainer<double, 3> r_soa_big(5);

  r_big[0] = TinyVector<double, 3>(0.00000000, 0.00000000, 0.00000000);
  r_big[1] = TinyVector<double, 3>(1.68658058, 1.68658058, 1.68658058);
  r_big[2] = TinyVector<double, 3>(3.37316115, 3.37316115, 0.00000000);
  r_big[3] = TinyVector<double, 3>(5.05974172, 5.05974172, 1.68658058);
  r_big[4] = TinyVector<double, 3>(3.37316115, 3.37316115, 0.00000000);

  r_soa_big.copyIn(r_big);

  rsoa_assign = r_soa_big;
  CHECK(rsoa_assign[4][0] == Approx(3.37316115));
  CHECK(rsoa_assign[4][2] == Approx(0.00000000));
}

TEST_CASE() [326/537]

qmcplusplus::TEST_CASE	(	"test_communicate_split_four"	,
		""	[message]
	)

Definition at line 103 of file test_communciate.cpp.

References OHMMS::Controller, REQUIRE(), and Communicate::size().

{
  Communicate* c = OHMMS::Controller;
  // For simplicity, only test the case where the number of processes is divisible by 4.
  if (c->size() % 4 == 0)
  {
    auto c2 = std::make_unique<Communicate>(*c, 4);

    REQUIRE(c2->size() == c->size() / 4);
    int group_size = c->size() / 4;
    int new_rank   = c->rank() % group_size;
    REQUIRE(c2->rank() == new_rank);

    if (new_rank == 0)
    {
      REQUIRE(c2->isGroupLeader() == true);
      auto GroupLeaderComm = c2->getGroupLeaderComm();
      REQUIRE(GroupLeaderComm != nullptr);
      REQUIRE(GroupLeaderComm->size() == 4);
      REQUIRE(GroupLeaderComm->rank() == c->rank() / group_size);
    }
    else
    {
      REQUIRE(c2->isGroupLeader() == false);
      REQUIRE(c2->getGroupLeaderComm() == nullptr);
    }
  }
}

TEST_CASE() [327/537]

qmcplusplus::TEST_CASE	(	"fairDivide_one"	,
		""	[utilities]
	)

Definition at line 107 of file test_partition.cpp.

References fairDivide(), and REQUIRE().

{
  auto out = fairDivide(1, 1);
  REQUIRE(out.size() == 1);
  REQUIRE(out[0] == 1);
}

TEST_CASE() [328/537]

qmcplusplus::TEST_CASE	(	"Derivatives of Spherical Harmonics"	,
		""	[numerics]
	)

Definition at line 107 of file test_ylm.cpp.

References CHECK(), derivYlmSpherical(), imag(), qmcplusplus::Units::distance::m, and qmcplusplus::Units::force::N.

{
  struct Point
  {
    double x;
    double y;
    double z;
  };

  struct YlmDerivValue
  {
    Point p;
    int l;
    int m;
    double th_re;
    double th_im;
    double ph_re;
    double ph_im;
  };

  //reference values from sympy
  //d/dtheta Ylm and d/dphi Ylm
  const int N           = 10;
  YlmDerivValue Vals[N] = {
      {{0.587785, 0, 0.809017}, 1, -1, 0.27951007, 0.0, 0.0, -0.2030763},
      {{0.587785, 0, 0.809017}, 1, 0, -0.2871933, 0.0, 0.0, 0.0},
      {{0.951057, 0, 0.309017}, 1, 1, -0.1067635, 0.0, 0.0, -0.3285845},
      {{0.587785, 0, 0.809017}, 2, -2, 0.3673685, 0.0, 0.0, -0.2669088},
      {{0.293893, 0.904508, 0.309017}, 2, -1, -0.1931373, 0.5944147, -0.2159338, -0.0701613},
      {{0.587785, 0, -0.809017}, 2, 0, 0.8998655, 0.0, 0.0, 0.0},
      {{0.293893, 0.904508, -0.309017}, 2, 1, 0.1931373, 0.5944146, -0.2159339, 0.0701613},
      {{0.293893, 0.904508, 0.309017}, 2, 2, -0.1836842, 0.1334547, -0.4107311, -0.5653217},
      {{-0.475528, -0.345492, -0.809017}, 3, -3, -0.1081114, -0.3327295, 0.2417422, -0.0785476},
      {{-0.475528, -0.345492, 0.809017}, 4, 4, -0.2352762, 0.1709368, -0.1241928, -0.1709382},
  };

  using vec_t = TinyVector<double, 3>;
  for (int i = 0; i < N; i++)
  {
    YlmDerivValue& v = Vals[i];
    vec_t w;
    w[0] = v.p.z; // first component appears to be aligned along the z-axis
    w[1] = v.p.x;
    w[2] = v.p.y;

    std::complex<double> theta, phi;
    derivYlmSpherical(v.l, v.m, w, theta, phi, false);
    //printf("%d %d  expected %g %g %g %g  actual %g %g %g %g\n",v.l,v.m,v.th_re,v.th_im, v.ph_re, v.ph_im, theta.real(), theta.imag(), phi.real(), phi.imag());
    CHECK(std::real(theta) == Approx(v.th_re));
    CHECK(std::imag(theta) == Approx(v.th_im));
    CHECK(std::real(phi) == Approx(v.ph_re));
    CHECK(std::imag(phi) == Approx(v.ph_im));
  }
}

TEST_CASE() [329/537]

qmcplusplus::TEST_CASE	(	"MomentumDistribution::accumulate"	,
		""	[estimators]
	)

Definition at line 107 of file test_MomentumDistribution.cpp.

References ProjectData::BATCH, CHECK(), comm, OHMMS::Controller, convertUPtrToRefVector(), crowd, doc, qmcplusplus::Units::charge::e, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), lattice, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), qmcplusplus::testing::makeTestLattice(), node, okay, outputManager, Libxml2Document::parseFromString(), particle_pool, OutputManagerClass::pause(), pset, OutputManagerClass::resume(), test_project, walker, qmcplusplus::hdf::walkers, and wavefunction_pool.

{
  using MCPWalker = OperatorEstBase::MCPWalker;

  // clang-format: off
  const char* xml = R"(
<estimator type="MomentumDistribution" name="nofk" samples="5" kmax="3"/>
)";
  // clang-format: on

  // Read xml into input object
  Libxml2Document doc;
  bool okay = doc.parseFromString(xml);
  if (!okay)
    throw std::runtime_error("cannot parse MomentumDistributionInput section");
  xmlNodePtr node = doc.getRoot();
  MomentumDistributionInput mdi(node);

  // Instantiate other dependencies (internal QMCPACK objects)
  auto lattice = testing::makeTestLattice();
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm;
  comm = OHMMS::Controller;
  outputManager.pause();
  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset      = *(particle_pool.getParticleSet("e"));
  DataLocality dl = DataLocality::crowd;

  // Setup particleset
  pset.R = ParticleSet::ParticlePos{{1.751870349, 4.381521229, 2.865202269}, {3.244515371, 4.382273176, 4.21105285},
                                    {3.000459944, 3.329603408, 4.265030556}, {3.748660329, 3.63420622, 5.393637791},
                                    {3.033228526, 3.391869137, 4.654413566}, {3.114198787, 2.654334594, 5.231075822},
                                    {3.657151589, 4.883870516, 4.201243939}, {2.97317591, 4.245644974, 4.284564732}};

  // Build from input
  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);

  // Test accumulate

  //   Setup walker, particleset, wavefunction ref vectors
  //     Make clones
  std::vector<MCPWalker> walkers;
  int nwalkers = 4;
  for (int iw = 0; iw < nwalkers; ++iw)
    walkers.emplace_back(8);

  std::vector<ParticleSet> psets;
  for (int iw = 0; iw < nwalkers; ++iw)
    psets.emplace_back(pset);

  auto& trial_wavefunction = *(wavefunction_pool.getPrimary());
  std::vector<UPtr<TrialWaveFunction>> wfns(nwalkers);
  for (int iw = 0; iw < nwalkers; ++iw)
    wfns[iw] = trial_wavefunction.makeClone(psets[iw]);

  //     Initialize walker, pset, wfn
  for (int iw = 0; iw < nwalkers; ++iw)
  {
    auto& walker = walkers[iw];
    auto& pset   = psets[iw];
    pset.update(true);
    pset.donePbyP();
    wfns[iw]->evaluateLog(pset);
    pset.saveWalker(walker);
  }

  //     Create ref vectors
  std::vector<QMCHamiltonian> hams;

  auto ref_walkers = makeRefVector<MCPWalker>(walkers);
  auto ref_psets   = makeRefVector<ParticleSet>(psets);
  auto ref_wfns    = convertUPtrToRefVector(wfns);
  auto ref_hams    = makeRefVector<QMCHamiltonian>(hams);

  //   Setup RNG
  FakeRandom<OHMMS_PRECISION_FULL> rng;

  //   Perform accumulate
  md.accumulate(ref_walkers, ref_psets, ref_wfns, ref_hams, rng);

  //   Check data
  std::vector<RealType>& data = md.get_data();

  using Data = MomentumDistribution::Data;
  Data ref_data;

  ref_data = {3.92261216,    -5.752141485, 4.78276286,    8.307662762,   -5.130834919, 0.08942598353, 0.9716326509,
              21.82310933,   -9.177741101, -0.2024849597, -2.520417488,  -9.470020717, -9.4969045,    3.866360129,
              -9.4969045,    -9.470020717, -2.520417488,  -0.2024849597, -9.177741101, 21.82310933,   0.9716326509,
              0.08942598353, -5.130834919, 8.307662762,   4.78276286,    -5.752141485, 3.92261216};

  //std::cout<<"\n\n\nn(k) data:\n{";
  //for(int i=0;i<data.size();++i)
  //  std::cout<<data[i]<<", ";
  //std::cout<<"}\n\n\n";

  for (size_t id = 0; id < ref_data.size(); ++id)
  {
#ifdef MIXED_PRECISION
    CHECK(data[id] == Approx(ref_data[id]).epsilon(2.e-05));
#else
    // default Catch2 epsilon std::numeric_limits<float>::epsilon()*100
    // set value for x86_64
    CHECK(data[id] == Approx(ref_data[id]).epsilon(1.192092896e-05));
#endif
  }

  outputManager.resume();
}

TEST_CASE() [330/537]

qmcplusplus::TEST_CASE	(	"walker buffer	add,
		update	,
		restore"	,
		""	[particle]
	)

Definition at line 107 of file test_walker.cpp.

References CHECK(), and qmcplusplus::hdf::walkers.

{
  int num_particles = 4;

  UPtrVector<MCPWalker> walkers(2);
  auto createWalker = [num_particles](UPtr<MCPWalker>& walker_ptr) {
    walker_ptr = std::make_unique<MCPWalker>(num_particles);
    walker_ptr->registerData();
    walker_ptr->DataSet.allocate();
  };
  std::for_each(walkers.begin(), walkers.end(), createWalker);

  walkers[0]->Properties(WP::LOGPSI)         = 1.2;
  walkers[0]->Properties(WP::SIGN)           = 1.3;
  walkers[0]->Properties(WP::UMBRELLAWEIGHT) = 1.4;
  walkers[0]->Properties(WP::LOCALPOTENTIAL) = 1.6;
  walkers[0]->updateBuffer();

  std::memcpy(walkers[1]->DataSet.data(), walkers[0]->DataSet.data(), walkers[0]->DataSet.size());
  walkers[1]->copyFromBuffer();
  CHECK(walkers[1]->Properties(WP::LOGPSI) == Approx(1.2));
  CHECK(walkers[1]->Properties(WP::LOCALPOTENTIAL) == Approx(1.6));
}

TEST_CASE() [331/537]

qmcplusplus::TEST_CASE	(	"OutputManager pause"	,
		""	[utilities]
	)

Definition at line 108 of file test_output_manager.cpp.

References app_log(), app_out, app_summary(), init_string_output(), outputManager, OutputManagerClass::pause(), REQUIRE(), reset_string_output(), OutputManagerClass::resume(), and summary_out.

{
  init_string_output();

  outputManager.pause();

  app_summary() << "test1";
  app_log() << "test2";

  REQUIRE(summary_out.str() == "");
  REQUIRE(app_out.str() == "");

  reset_string_output();

  outputManager.resume();
  app_summary() << "test3";
  app_log() << "test4";

  REQUIRE(summary_out.str() == "test3");
  REQUIRE(app_out.str() == "test4");
}

TEST_CASE() [332/537]

qmcplusplus::TEST_CASE	(	"test_timer_flat_profile_same_name"	,
		""	[utilities]
	)

Definition at line 109 of file test_timer.cpp.

References TimerManager< TIMER >::FlatProfileData::callList, CHECK(), TimerManager< TIMER >::collate_flat_profile(), convert_to_ns(), TimerManager< TIMER >::createTimer(), TimerManager< TIMER >::FlatProfileData::nameList, REQUIRE(), qmcplusplus::Units::time::s, TimerManager< TIMER >::set_timer_threshold(), TimerType< CLOCK >::start(), TimerType< CLOCK >::stop(), TimerManager< TIMER >::FlatProfileData::timeList, and timer_level_fine.

{
  FakeTimerManager tm;
  tm.set_timer_threshold(timer_level_fine);
  FakeTimer* t1 = tm.createTimer("timer1");
  FakeTimer* t2 = tm.createTimer("timer2");
  FakeTimer* t3 = tm.createTimer("timer1");

  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.1s);
  t1->start();
  t1->stop();
  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.2s);
  for (int i = 0; i < 3; i++)
  {
    t2->start();
    t2->stop();

    t3->start();
    t3->stop();
  }
  t3->start();
  t3->stop();

  FakeTimerManager::FlatProfileData p;

  tm.collate_flat_profile(NULL, p);

#ifdef ENABLE_TIMERS
  REQUIRE(p.nameList.size() == 2);
  int idx1 = p.nameList.at("timer1");
  int idx2 = p.nameList.at("timer2");
  REQUIRE(p.timeList.size() == 2);
  CHECK(p.timeList[idx1] == Approx(5.9));
  CHECK(p.timeList[idx2] == Approx(3.6));

  REQUIRE(p.callList.size() == 2);
  REQUIRE(p.callList[idx1] == 5);
  REQUIRE(p.callList[idx2] == 3);
#endif
}

TEST_CASE() [333/537]

qmcplusplus::TEST_CASE	(	"ModernStringUtils_strip"	,
		""	[utilities]
	)

Definition at line 109 of file test_ModernStringUtils.cpp.

References CHECK(), strip(), and qmcplusplus::modernstrutil::strip().

{
  using modernstrutil::strip;

  std::string nothing;
  auto stripped_nothing = strip(nothing);
  CHECK(stripped_nothing.empty());

  std::string white_space{"           "};
  auto stripped_white_space = strip(white_space);
  CHECK(stripped_white_space.empty());

  std::string test_lines{R"(
    r1 1 0 0
    r2 0 1 0
    r3 0 0 1
)"};

  std::string_view stripped_lines = strip(test_lines);

  std::string_view ref_stripped{"r1 1 0 0\n    r2 0 1 0\n    r3 0 0 1"};
  CHECK(ref_stripped == stripped_lines);

  std::string_view another{"r1 1 0 0\n    r2 0 1 0\n    r3 0 0 1\n  \0"};
  std::string_view another_stripped = strip(another);
  CHECK(another_stripped == "r1 1 0 0\n    r2 0 1 0\n    r3 0 0 1");

  std::string_view unneeded{"this needs no stripping"};
  std::string_view unneeded_stripped = strip(unneeded);
  CHECK(unneeded_stripped == unneeded);
}

TEST_CASE() [334/537]

qmcplusplus::TEST_CASE	(	"accumulator with weights float"	,
		""	[estimators]
	)

Definition at line 110 of file test_accumulator.cpp.

{ test_real_accumulator_weights<float>(); }

TEST_CASE() [335/537]

qmcplusplus::TEST_CASE	(	"TrialWaveFunction flex_evaluateParameterDerivatives"	,
		""	[wavefunction]
	)

Definition at line 111 of file test_TrialWaveFunction_He.cpp.

References CHECK(), TrialWaveFunction::checkInVariables(), OHMMS::Controller, TrialWaveFunction::createResource(), TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::mw_evaluateParameterDerivatives(), ParticleSet::R, setup_He_wavefunction(), and ParticleSet::update().

{
  using ValueType = QMCTraits::ValueType;

  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);
  ions.setName("ion0");
  elec.setName("e");
  WaveFunctionFactory::PSetMap particle_set_map;
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));

  auto psi_ptr = setup_He_wavefunction(c, elec, ions, particle_set_map);
  TrialWaveFunction& psi(*psi_ptr);

  ions.update();
  elec.update();

  const int nparam = 1;
  optimize::VariableSet var_param;
  psi.checkInVariables(var_param);

  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);

  psi.evaluateDerivatives(elec, var_param, dlogpsi, dhpsioverpsi);


  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection twf_res("test_twf_res");

  elec.createResource(pset_res);
  psi.createResource(twf_res);

  {
    // Test list with one wavefunction
    RefVectorWithLeader<TrialWaveFunction> wf_list(psi, {psi});
    RefVectorWithLeader<ParticleSet> p_list(elec, {elec});

    ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
    ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, wf_list);


    const int nentry = 1;
    RecordArray<ValueType> dlogpsi_list(nentry, nparam);
    RecordArray<ValueType> dhpsi_over_psi_list(nentry, nparam);

    TrialWaveFunction::mw_evaluateParameterDerivatives(wf_list, p_list, var_param, dlogpsi_list, dhpsi_over_psi_list);

    CHECK(dlogpsi[0] == ValueApprox(dlogpsi_list[0][0]));
    CHECK(dhpsioverpsi[0] == ValueApprox(dhpsi_over_psi_list[0][0]));
  }

  { // Test list with two wavefunctions
    const int nentry = 2;
    RecordArray<ValueType> dlogpsi_list(nentry, nparam);
    RecordArray<ValueType> dhpsi_over_psi_list(nentry, nparam);

    ParticleSet elec2(elec);
    elec2.R[0][0] = 0.9;
    elec2.update();

    RefVectorWithLeader<TrialWaveFunction> wf_list(psi, {psi, psi});
    RefVectorWithLeader<ParticleSet> p_list(elec, {elec, elec2});
    ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
    ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, wf_list);

    TrialWaveFunction::mw_evaluateParameterDerivatives(wf_list, p_list, var_param, dlogpsi_list, dhpsi_over_psi_list);

    Vector<ValueType> dlogpsi2(nparam);
    Vector<ValueType> dhpsioverpsi2(nparam);

    psi.evaluateDerivatives(elec2, var_param, dlogpsi2, dhpsioverpsi2);

    CHECK(dlogpsi[0] == ValueApprox(dlogpsi_list[0][0]));
    CHECK(dhpsioverpsi[0] == ValueApprox(dhpsi_over_psi_list[0][0]));

    CHECK(dlogpsi2[0] == ValueApprox(dlogpsi_list[1][0]));
    CHECK(dhpsioverpsi2[0] == ValueApprox(dhpsi_over_psi_list[1][0]));
  }
}

TEST_CASE() [336/537]

qmcplusplus::TEST_CASE	(	"InputSection::assignAnyEnum"	,
		""	[estimators]
	)

Definition at line 112 of file test_InputSection.cpp.

References InputSection::get(), VALUE1, and VALUE2.

{
  enum class SomeEnum
  {
    VALUE1,
    VALUE2
  };

  TestAssignAnyEnum taae;
  CHECK_THROWS_AS(taae.get<SomeEnum>("testenum"), UniformCommunicateError);
}

TEST_CASE() [337/537]

qmcplusplus::TEST_CASE	(	"cuBLAS_LU::computeLogDet_complex"	,
		""	[wavefunction][CUDA]
	)

Definition at line 112 of file test_cuBLAS_LU.cpp.

References batch_size, CHECK(), qmcplusplus::cuBLAS_LU::computeLogDet_batched(), cudaErrorCheck(), cudaMemcpyAsync, cudaMemcpyDeviceToHost, cudaMemcpyHostToDevice, cudaStreamSynchronize, dev_log_values(), dev_lu(), dev_lus(), dev_pivots(), hstream, lda, log_values(), lu, lus, n, and pivots.

{
  auto cuda_handles = std::make_unique<testing::CUDAHandles>();
  int n             = 4;
  int lda           = 4;
  int batch_size    = 1;
  auto& hstream     = cuda_handles->hstream;

  using StdComp = std::complex<double>;
  // clang-format off
  std::vector<StdComp,
              CUDAHostAllocator<StdComp>> lu = {{8.0,                   0.5},
                                                {0.8793774319066148,    0.07003891050583658},
                                                {0.24980544747081712,   -0.0031128404669260694},
                                                {0.6233463035019455,    -0.026459143968871595},
                                                {2.0,                   0.1},
                                                {6.248249027237354,     0.2719844357976654},
                                                {0.7194170575332381,    -0.01831314754114669},
                                                {0.1212375092639108,    0.02522449751055713},
                                                {6.0,                   -0.2},
                                                {0.7097276264591441,    -0.4443579766536965},
                                                {4.999337315778741,     0.6013141870887196},
                                                {0.26158183940834034,   0.23245112532996867},
                                                {4.0,                   -0.6},
                                                {4.440466926070039,     -1.7525291828793774},
                                                {0.840192589866152,     1.5044529443071093},
                                                {1.0698651110730424,    -0.10853319738453365}};
  // clang-format on
  std::vector<StdComp, CUDAAllocator<StdComp>> dev_lu(lu.size());
  std::vector<StdComp*, CUDAHostAllocator<StdComp*>> lus(batch_size);
  lus[0] = dev_lu.data();
  std::vector<StdComp*, CUDAAllocator<StdComp*>> dev_lus(batch_size);

  std::vector<StdComp, CUDAHostAllocator<StdComp>> log_values(batch_size);
  std::vector<StdComp, CUDAAllocator<StdComp>> dev_log_values(batch_size);

  std::vector<int, CUDAHostAllocator<int>> pivots = {3, 4, 3, 4};
  std::vector<int, CUDAAllocator<int>> dev_pivots(4);

  cudaErrorCheck(cudaMemcpyAsync(dev_lu.data(), lu.data(), sizeof(double) * 32, cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying log_values to device");
  cudaErrorCheck(cudaMemcpyAsync(dev_lus.data(), lus.data(), sizeof(double*), cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying lus to device");
  cudaErrorCheck(cudaMemcpyAsync(dev_pivots.data(), pivots.data(), sizeof(int) * 4, cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying log_values to device");

  cuBLAS_LU::computeLogDet_batched(cuda_handles->hstream, n, lda, dev_lus.data(), dev_pivots.data(),
                                   dev_log_values.data(), batch_size);

  cudaErrorCheck(cudaMemcpyAsync(log_values.data(), dev_log_values.data(), sizeof(StdComp) * batch_size,
                                 cudaMemcpyDeviceToHost, hstream),
                 "cudaMemcpyAsync failed copying log_values from device");
  cudaErrorCheck(cudaStreamSynchronize(hstream), "cudaStreamSynchronize failed!");
  CHECK(log_values[0] == ComplexApprox(StdComp{5.603777579195571, -6.1586603331188225}));
}

TEST_CASE() [338/537]

qmcplusplus::TEST_CASE	(	"fccz sr lr clone"	,
		""	[hamiltonian]
	)

Definition at line 112 of file test_force_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), clone, LRCoulombSingleton::CoulombDerivHandler, LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), ForceChiesaPBCAA::evaluateLR(), ForceChiesaPBCAA::evaluateSR(), ForceBase::getAddIonIon(), ForceBase::getForces(), ParticleSet::getSpeciesSet(), ForceChiesaPBCAA::InitMatrix(), lattice, ForceChiesaPBCAA::makeClone(), ParticleSet::R, REQUIRE(), ParticleSet::resetGroups(), ForceBase::setAddIonIon(), ForceBase::setForces(), ParticleSet::setName(), and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.77945227);
  lattice.LR_dim_cutoff = 40;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.6, 1.6, 1.88972614};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();


  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.5, 0.0, 0.0};
  elec.R[1]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;
  elec.createSK();

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  ions.resetGroups();
  elec.resetGroups();

  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);
  LRCoulombSingleton::CoulombDerivHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombDerivHandler->initBreakup(ions);

  ForceChiesaPBCAA force(ions, elec);
  force.setAddIonIon(false);
  force.InitMatrix();

  elec.update();
  // test SR part
  force.evaluateSR(elec);
  CHECK(force.getForces()[0][0] == Approx(1.6938118975));
  CHECK(force.getForces()[0][1] == Approx(1.6938118975));
  CHECK(force.getForces()[0][2] == Approx(0.000000000));
  CHECK(force.getForces()[1][0] == Approx(0.000000000));
  CHECK(force.getForces()[1][1] == Approx(0.000000000));
  CHECK(force.getForces()[1][2] == Approx(0.000000000));
  // test LR part
  force.setForces(0);
  force.evaluateLR(elec);
  CHECK(force.getForces()[0][0] == Approx(2.2653670795));
  CHECK(force.getForces()[0][1] == Approx(2.2653670795));
  CHECK(force.getForces()[0][2] == Approx(0.000000000));
  CHECK(force.getForces()[1][0] == Approx(-0.078308730));
  CHECK(force.getForces()[1][1] == Approx(-0.078308730));
  CHECK(force.getForces()[1][2] == Approx(0.000000000));

  // test cloning !!!! makeClone is not testable
  // example call path:
  //  QMCDrivers/CloneManager::makeClones
  //  QMCHamiltonian::makeClone
  //  OperatorBase::add2Hamiltonian -> ForceChiesaPBCAA::makeClone
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  std::unique_ptr<ForceChiesaPBCAA> clone(dynamic_cast<ForceChiesaPBCAA*>(force.makeClone(elec, psi).release()));
  clone->evaluate(elec);
  REQUIRE(clone->getAddIonIon() == force.getAddIonIon());
  CHECK(clone->getForcesIonIon()[0][0] == Approx(-0.0228366));
  CHECK(clone->getForcesIonIon()[0][1] == Approx(-0.0228366));
  CHECK(clone->getForcesIonIon()[0][2] == Approx(0.0000000));
  CHECK(clone->getForcesIonIon()[1][0] == Approx(0.0228366));
  CHECK(clone->getForcesIonIon()[1][1] == Approx(0.0228366));
  CHECK(clone->getForcesIonIon()[1][2] == Approx(0.0000000));

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
  LRCoulombSingleton::CoulombDerivHandler.reset(nullptr);
}

TEST_CASE() [339/537]

qmcplusplus::TEST_CASE	(	"accumulator with weights double"	,
		""	[estimators]
	)

Definition at line 112 of file test_accumulator.cpp.

{ test_real_accumulator_weights<double>(); }

TEST_CASE() [340/537]

qmcplusplus::TEST_CASE	(	"DiracMatrixComputeOMPTarget_large_determinants_against_legacy"	,
		""	[wavefunction][fermion]
	)

Definition at line 113 of file test_DiracMatrixComputeOMPTarget.cpp.

References check_matrix_result, CHECKED_ELSE(), checkMatrix(), DiracMatrix< T_FP >::invert_transpose(), log_values(), qmcplusplus::testing::makeRngSpdMatrix(), DiracMatrixComputeOMPTarget< VALUE_FP >::mw_invertTranspose(), n, queue, and Matrix< T, Alloc >::resize().

{
  int n = 64;

  DiracMatrixComputeOMPTarget<double> dmc_omp;

  Matrix<double> mat_spd;
  mat_spd.resize(n, n);
  testing::MakeRngSpdMatrix<double> makeRngSpdMatrix;
  makeRngSpdMatrix(mat_spd);
  // You would hope you could do this
  // OffloadPinnedMatrix<double> mat_a(mat_spd);
  // But you can't
  OffloadPinnedMatrix<double> mat_a(n, n);
  for (int i = 0; i < n; ++i)
    for (int j = 0; j < n; ++j)
      mat_a(i, j) = mat_spd(i, j);

  Matrix<double> mat_spd2;
  mat_spd2.resize(n, n);
  makeRngSpdMatrix(mat_spd2);
  // You would hope you could do this
  // OffloadPinnedMatrix<double> mat_a(mat_spd);
  // But you can't
  OffloadPinnedMatrix<double> mat_a2(n, n);
  for (int i = 0; i < n; ++i)
    for (int j = 0; j < n; ++j)
      mat_a2(i, j) = mat_spd2(i, j);

  OffloadPinnedVector<std::complex<double>> log_values;
  log_values.resize(2);
  OffloadPinnedMatrix<double> inv_mat_a;
  inv_mat_a.resize(n, n);
  OffloadPinnedMatrix<double> inv_mat_a2;
  inv_mat_a2.resize(n, n);

  RefVector<const OffloadPinnedMatrix<double>> a_mats{mat_a, mat_a2};
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats{inv_mat_a, inv_mat_a2};

  compute::Queue<PlatformKind::OMPTARGET> queue;
  dmc_omp.mw_invertTranspose(queue, a_mats, inv_a_mats, log_values);

  DiracMatrix<double> dmat;
  Matrix<double> inv_mat_test(n, n);
  std::complex<double> det_log_value;
  dmat.invert_transpose(mat_spd, inv_mat_test, det_log_value);

  auto check_matrix_result = checkMatrix(inv_mat_a, inv_mat_test);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  dmat.invert_transpose(mat_spd2, inv_mat_test, det_log_value);
  check_matrix_result = checkMatrix(inv_mat_a2, inv_mat_test);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [341/537]

qmcplusplus::TEST_CASE	(	"SPO input spline from xml He_sto3g"	,
		""	[wavefunction]
	)

Definition at line 113 of file test_spo_collection_input_LCAO_xml.cpp.

References app_log(), and test_He_sto3g_xml_input().

{
  // capture 3 spo input styles, the 2nd and 3rd ones will be deprecated and removed eventually.
  // the first case should be simplified using SPOSetBuilderFactory instead of WaveFunctionFactory
  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "He_sto3g input style 1 using sposet_collection" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1 = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no"> 
      <basisset name="LCAOBSet">
        <atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="He" normalized="no">
          <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
          <basisGroup rid="He00" n="0" l="0" type="Gaussian">
            <radfunc exponent="6.362421400000e+00" contraction="1.543289672950e-01"/>
            <radfunc exponent="1.158923000000e+00" contraction="5.353281422820e-01"/>
            <radfunc exponent="3.136498000000e-01" contraction="4.446345421850e-01"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
      <sposet name="spo" size="1">
        <occupation mode="ground"/>
        <coefficient size="1" id="updetC">
          1.00000000000000e+00
        </coefficient>
      </sposet>
    </sposet_collection>
    <determinantset>
      <slaterdeterminant>
        <determinant name="det_up" sposet="spo"/>
        <determinant name="det_dn" sposet="spo"/>
      </slaterdeterminant>
    </determinantset>
</wavefunction>
)";
  test_He_sto3g_xml_input(spo_xml_string1);

  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "He_sto3g input style 1 using sposet_collection updated" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1_updated = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" cuspCorrection="no">
      <basisset name="LCAOBSet" transform="yes">
        <atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="He" normalized="no">
          <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
          <basisGroup rid="He00" n="0" l="0" type="Gaussian">
            <radfunc exponent="6.362421400000e+00" contraction="1.543289672950e-01"/>
            <radfunc exponent="1.158923000000e+00" contraction="5.353281422820e-01"/>
            <radfunc exponent="3.136498000000e-01" contraction="4.446345421850e-01"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
      <sposet name="spo" basisset="LCAOBSet" size="1">
        <occupation mode="ground"/>
        <coefficient size="1" id="updetC">
          1.00000000000000e+00
        </coefficient>
      </sposet>
    </sposet_collection>
    <determinantset>
      <slaterdeterminant>
        <determinant name="det_up" sposet="spo"/>
        <determinant name="det_dn" sposet="spo"/>
      </slaterdeterminant>
    </determinantset>
</wavefunction>
)";
  test_He_sto3g_xml_input(spo_xml_string1_updated);

  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "He_sto3g input style 2 sposet inside determinantset" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string2 = R"(<wavefunction name="psi0" target="e">
    <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no">
      <basisset name="LCAOBSet">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
        <atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="He" normalized="no">
          <basisGroup rid="He00" n="0" l="0" type="Gaussian">
            <radfunc exponent="6.362421400000e+00" contraction="1.543289672950e-01"/>
            <radfunc exponent="1.158923000000e+00" contraction="5.353281422820e-01"/>
            <radfunc exponent="3.136498000000e-01" contraction="4.446345421850e-01"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
      <sposet name="spo" size="1">
        <occupation mode="ground"/>
        <coefficient size="1" id="updetC">
          1.00000000000000e+00
        </coefficient>
      </sposet>
      <sposet name="spo-down" size="1">
        <occupation mode="ground"/>
        <coefficient size="1" id="downdetC">
          1.00000000000000e+00
        </coefficient>
      </sposet>
      <slaterdeterminant>
        <determinant name="det_up" sposet="spo"/>
        <determinant name="det_dn" sposet="spo-down"/>
      </slaterdeterminant>
    </determinantset>
</wavefunction>
)";
  test_He_sto3g_xml_input(spo_xml_string2);

  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "He_sto3g input style 3 sposet inside determinantset" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string3 = R"(<wavefunction name="psi0" target="e">
    <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no">
      <basisset name="LCAOBSet">
        <atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="He" normalized="no">
          <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
          <basisGroup rid="He00" n="0" l="0" type="Gaussian">
            <radfunc exponent="6.362421400000e+00" contraction="1.543289672950e-01"/>
            <radfunc exponent="1.158923000000e+00" contraction="5.353281422820e-01"/>
            <radfunc exponent="3.136498000000e-01" contraction="4.446345421850e-01"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
      <slaterdeterminant>
        <determinant name="spo" size="1">
          <occupation mode="ground"/>
          <coefficient size="1" id="updetC">
            1.00000000000000e+00
          </coefficient>
        </determinant>
        <determinant name="spo-down" size="1">
          <occupation mode="ground"/>
          <coefficient size="1" id="downdetC">
            1.00000000000000e+00
          </coefficient>
        </determinant>
      </slaterdeterminant>
    </determinantset>
</wavefunction>
)";
  test_He_sto3g_xml_input(spo_xml_string3);
}

TEST_CASE() [342/537]

qmcplusplus::TEST_CASE	(	"fairDivide_empties"	,
		""	[utilities]
	)

Definition at line 114 of file test_partition.cpp.

References fairDivide(), and REQUIRE().

{
  auto out = fairDivide(2, 3);
  REQUIRE(out.size() == 3);
  REQUIRE(out[0] == 1);
  REQUIRE(out[1] == 1);
  REQUIRE(out[2] == 0);
}

TEST_CASE() [343/537]

qmcplusplus::TEST_CASE	(	"OhmmsMatrix_VectorSoaContainer_View"	,
		""	[Integration][Allocators]
	)

Definition at line 114 of file test_dual_allocators_ohmms_containers.cpp.

{
  testDualAllocator<OffloadPinnedAllocator<double>>();
  testDualAllocator<OffloadPinnedAllocator<std::complex<double>>>();
#if defined(ENABLE_CUDA) || defined(ENABLE_SYCL)
  testDualAllocator<VendorDualPinnedAllocator<double>>();
  testDualAllocator<VendorDualPinnedAllocator<std::complex<double>>>();
#endif
}

TEST_CASE() [344/537]

qmcplusplus::TEST_CASE	(	"SPO input spline from HDF diamond_2x1x1"	,
		""	[wavefunction]
	)

Definition at line 115 of file test_spo_collection_input_spline.cpp.

References app_log(), and test_diamond_2x1x1_xml_input().

{
  // capture 3 spo input styles, the 2nd and 3rd ones will be deprecated and removed eventually.
  // the first case should be simplified using SPOSetBuilderFactory instead of WaveFunctionFactory
  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "diamondC_2x1x1 input style 1 using sposet_collection" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1 = R"(<wavefunction name="psi0" target="elec">
<sposet_collection name="einspline_diamond_size4" type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float">
  <sposet name="spo" size="4" spindataset="0"/>
</sposet_collection>
</wavefunction>
)";
  test_diamond_2x1x1_xml_input(spo_xml_string1);

  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "diamondC_2x1x1 input style 2 sposet inside determinantset" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string2 = R"(<wavefunction name="psi0" target="elec">
<determinantset type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float">
  <sposet name="spo" size="4" spindataset="0"/>
  <slaterdeterminant>
    <determinant name="det" sposet="spo"/>
  </slaterdeterminant>
</determinantset>
</wavefunction>
)";
  test_diamond_2x1x1_xml_input(spo_xml_string2);

  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "diamondC_2x1x1 input style 3 sposet inside determinantset" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string3 = R"(<wavefunction name="psi0" target="elec">
<determinantset type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float">
  <slaterdeterminant>
    <determinant name="spo" size="4" spindataset="0"/>
  </slaterdeterminant>
</determinantset>
</wavefunction>
)";
  test_diamond_2x1x1_xml_input(spo_xml_string3);
}

TEST_CASE() [345/537]

qmcplusplus::TEST_CASE	(	"one_dim_cubic_spline_1"	,
		""	[numerics]
	)

Definition at line 115 of file test_one_dim_cubic_spline.cpp.

References CHECK(), n, OneDimCubicSpline< Td, Tg, CTd, CTg >::spline(), and OneDimCubicSpline< Td, Tg, CTd, CTg >::splint().

{
  const int n               = 3;
  std::vector<double> yvals = {1.0, 2.0, 1.5};

  auto grid = std::make_unique<LinearGrid<double>>();
  grid->set(0.0, 2.0, n);

  OneDimCubicSpline<double> cubic_spline(std::move(grid), yvals);

  int imin = 0;
  int imax = 3 - 1;

  double yp0 = 1.0;
  double ypn = 2.0;

  cubic_spline.spline(imin, yp0, imax, ypn);

  std::vector<double> check_xvals = {0.0, 0.39999999998, 0.79999999996, 1.19999999994, 1.59999999992, 1.9999999999};
  std::vector<double> check_yvals;
  std::vector<D2U> check_yvals_d2u;

  for (int i = 0; i < check_xvals.size(); i++)
  {
    double r   = check_xvals[i];
    double val = cubic_spline.splint(r);
    check_yvals.push_back(val);

    double du, d2u;
    double val2 = cubic_spline.splint(r, du, d2u);
    check_yvals_d2u.push_back(D2U(val2, du, d2u));

    //std::cout << i << " r = " << r << " val = " << val << " " << check_yvals[i] << std::endl;
  }

  CHECK(check_yvals[0] == Approx(1));
  CHECK(check_yvals[1] == Approx(1.532));
  CHECK(check_yvals[2] == Approx(1.976));
  CHECK(check_yvals[3] == Approx(1.836));
  CHECK(check_yvals[4] == Approx(1.352));
  CHECK(check_yvals[5] == Approx(1.5));

  CHECK(check_yvals_d2u[0].val == Approx(1));
  CHECK(check_yvals_d2u[0].du == Approx(1));
  CHECK(check_yvals_d2u[0].d2u == Approx(2.75));
  CHECK(check_yvals_d2u[1].val == Approx(1.532));
  CHECK(check_yvals_d2u[1].du == Approx(1.44));
  CHECK(check_yvals_d2u[1].d2u == Approx(-0.55));
  CHECK(check_yvals_d2u[2].val == Approx(1.976));
  CHECK(check_yvals_d2u[2].du == Approx(0.56));
  CHECK(check_yvals_d2u[2].d2u == Approx(-3.85));
  CHECK(check_yvals_d2u[3].val == Approx(1.836));
  CHECK(check_yvals_d2u[3].du == Approx(-1.16));
  CHECK(check_yvals_d2u[3].d2u == Approx(-2.35));
  CHECK(check_yvals_d2u[4].val == Approx(1.352));
  CHECK(check_yvals_d2u[4].du == Approx(-0.84));
  CHECK(check_yvals_d2u[4].d2u == Approx(3.95));
  CHECK(check_yvals_d2u[5].val == Approx(1.5));
  CHECK(check_yvals_d2u[5].du == Approx(2));
  CHECK(check_yvals_d2u[5].d2u == Approx(10.25));
}

TEST_CASE() [346/537]

qmcplusplus::TEST_CASE	(	"J1 evaluate derivatives Jastrow with two species"	,
		""	[wavefunction]
	)

Definition at line 115 of file test_J1OrbitalSoA.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSet::get(), ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), ParticleSet::R, VariableSet::removeInactive(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), VariableSet::size_of_active(), twf, and ParticleSet::update().

{
  Communicate* c       = OHMMS::Controller;
  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1, 1});
  ions_.R[0]                 = {0.0, 0.0, 1.0};
  ions_.R[1]                 = {0.0, 0.0, 0.0};
  SpeciesSet& ispecies       = ions_.getSpeciesSet();
  int OIdx                   = ispecies.addSpecies("O");
  int HIdx                   = ispecies.addSpecies("H");
  int imassIdx               = ispecies.addAttribute("mass");
  int ichargeIdx             = ispecies.addAttribute("charge");
  ispecies(ichargeIdx, HIdx) = 1.0;
  ispecies(ichargeIdx, OIdx) = 8.0;
  ispecies(imassIdx, HIdx)   = 1.0;
  ispecies(imassIdx, OIdx)   = 16.0;

  elec_.setName("e");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1, 1});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {-0.5, -0.5, -0.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;
  tspecies(chargeIdx, upIdx) = -1.0;
  tspecies(massIdx, downIdx) = -1.0;
  // Necessary to set mass
  elec_.resetGroups();

  ions_.update();
  elec_.addTable(elec_);
  elec_.addTable(ions_);
  elec_.update();

  ions_.get(app_log());
  elec_.get(app_log());

  const char* jasxml = R"(<wavefunction name="psi0" target="e">
  <jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0">
    <correlation elementType="H" cusp="0.0" size="2" rcut="5.0">
      <coefficients id="J1H" type="Array"> 0.5 0.1 </coefficients>
    </correlation>
    <correlation elementType="O" cusp="0.0" size="2" rcut="5.0">
      <coefficients id="J1O" type="Array"> 0.2 0.1 </coefficients>
    </correlation>
  </jastrow>
</wavefunction>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(jasxml);
  REQUIRE(okay);

  xmlNodePtr jas1 = doc.getRoot();

  // update all distance tables
  elec_.update();
  RuntimeOptions runtime_options;
  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  auto twf_ptr = wf_factory.buildTWF(jas1, runtime_options);
  auto& twf(*twf_ptr);
  twf.setMassTerm(elec_);
  twf.evaluateLog(elec_);
  twf.prepareGroup(elec_, 0);

  auto& twf_component_list = twf.getOrbitals();

  opt_variables_type active;
  twf.checkInVariables(active);
  active.removeInactive();
  int nparam = active.size_of_active();
  REQUIRE(nparam == 4);

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  //twf.evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);
  twf_component_list[0]->evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);

  // Numbers not validated independently
  std::vector<ValueType> expected_dlogpsi      = {-0.6360001724, -1.1764442146, -0.9336294487, -1.0196051794};
  std::vector<ValueType> expected_dhpsioverpsi = {-0.6225838942, 0.0099980417, -1.1853702074, 0.7798000176};
  for (int i = 0; i < nparam; i++)
  {
    CHECK(dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
  }
}

TEST_CASE() [347/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerNew::collectScalarEstimators"	,
		""	[estimators]
	)

Definition at line 116 of file test_EstimatorManagerNew.cpp.

References CHECK(), OHMMS::Controller, EstimatorManagerNewTest::em, embt, EstimatorManagerNewTest::fakeScalarSamplesAndCollect(), EstimatorManagerNew::get_AverageCache(), and ham.

{
  Communicate* c = OHMMS::Controller;

  QMCHamiltonian ham;
  testing::EstimatorManagerNewTest embt(ham, c, 1);
  // by design we have done no averaging here
  // the division by total weight happens only when a block is over and the
  // accumulated data has been reduced down.  So here there should just be simple sums.

  embt.fakeScalarSamplesAndCollect();
  double correct_value = 11.0;
  CHECK(embt.em.get_AverageCache()[0] == Approx(correct_value));
  correct_value = 20.0;
  CHECK(embt.em.get_AverageCache()[1] == Approx(correct_value));
  correct_value = 29.0;
  CHECK(embt.em.get_AverageCache()[2] == Approx(correct_value));
  correct_value = 38.0;
  CHECK(embt.em.get_AverageCache()[3] == Approx(correct_value));
}

TEST_CASE() [348/537]

qmcplusplus::TEST_CASE	(	"Pade2 Jastrow"	,
		""	[wavefunction]
	)

Definition at line 117 of file test_pade_jastrow.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), ParticleSet::R, VariableSet::removeInactive(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), VariableSet::size_of_active(), twf, and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto& simulation_cell(ptcl.getSimulationCell());
  auto ions_uptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_uptr = std::make_unique<ParticleSet>(simulation_cell);
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1});
  ions_.R[0]                 = {0.0, 0.0, 0.0};
  SpeciesSet& ispecies       = ions_.getSpeciesSet();
  int HIdx                   = ispecies.addSpecies("H");
  int ichargeIdx             = ispecies.addAttribute("charge");
  ispecies(ichargeIdx, HIdx) = 1.0;

  elec_.setName("e");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1, 1});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {-0.5, -0.5, -0.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;
  tspecies(chargeIdx, upIdx) = -1.0;
  tspecies(massIdx, downIdx) = -1.0;
  // Necessary to set mass
  elec_.resetGroups();

  ions_.update();
  elec_.addTable(elec_);
  elec_.addTable(ions_);
  elec_.update();

  const char* jasxml = R"(<wavefunction name="psi0" target="e">
  <jastrow name="J1" type="One-Body" function="pade2" print="yes" source="ion0">
    <correlation elementType="H">
        <var id="J1H_A" name="A">0.8</var>
        <var id="J1H_B" name="B">5.0</var>
        <var id="J1H_C" name="C">-0.1</var>
    </correlation>
  </jastrow>
</wavefunction>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(jasxml);
  REQUIRE(okay);

  xmlNodePtr jas1 = doc.getRoot();

  // update all distance tables
  elec_.update();
  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(jas1, runtime_options);
  auto& twf(*twf_ptr);
  twf.setMassTerm(elec_);
  twf.evaluateLog(elec_);
  twf.prepareGroup(elec_, 0);

  auto& twf_component_list = twf.getOrbitals();

  opt_variables_type active;
  twf.checkInVariables(active);
  active.removeInactive();
  int nparam = active.size_of_active();
  REQUIRE(nparam == 3);

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  //twf.evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);
  twf_component_list[0]->evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);

  // Numbers not validated
  std::vector<ValueType> expected_dlogpsi      = {-0.3249548841, 0.0376658437, -0.2814191847};
  std::vector<ValueType> expected_dhpsioverpsi = {0.0146266746, 0.0031788682, 0.4554097531};
  for (int i = 0; i < nparam; i++)
  {
    CHECK(dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
  }
}

TEST_CASE() [349/537]

qmcplusplus::TEST_CASE	(	"Walker control assign walkers odd ranks"	,
		""	[drivers][walker_control]
	)

Definition at line 118 of file test_walker_control.cpp.

References WalkerControlMPI::determineNewWalkerPopulation(), qmcplusplus::Units::mass::me, and REQUIRE().

{
  int Cur_pop                 = 9;
  int NumContexts             = 3;
  std::vector<int> NumPerRank = {5, 2, 2};
  std::vector<int> FairOffset(NumContexts + 1);

  std::vector<int> NewNum = NumPerRank;
  for (int me = 0; me < NumContexts; me++)
  {
    std::vector<int> minus;
    std::vector<int> plus;
    std::vector<int> num_per_rank = NumPerRank;
    //std::cout << "For processor number " << me << std::endl;
    WalkerControlMPI::determineNewWalkerPopulation(Cur_pop, NumContexts, me, num_per_rank, FairOffset, minus, plus);

    REQUIRE(minus.size() == plus.size());
    //output_vector("  Minus: ", minus);

    //output_vector("  Plus: ", plus);

    for (int i = 0; i < plus.size(); i++)
    {
      if (me == plus[i])
        NewNum[plus[i]]--;
    }
    for (int i = 0; i < minus.size(); i++)
    {
      if (me == minus[i])
        NewNum[minus[i]]++;
    }
  }
  //output_vector("New num per node: ", NewNum);

  for (int i = 0; i < NewNum.size(); i++)
  {
    int num = FairOffset[i + 1] - FairOffset[i];
    REQUIRE(NewNum[i] == num);
  }
}

TEST_CASE() [350/537]

qmcplusplus::TEST_CASE	(	"SpaceGrid::Construction"	,
		""	[estimators]
	)

Definition at line 119 of file test_NESpaceGrid.cpp.

References CHECK(), comm, OHMMS::Controller, OHMMS_DIM, SpaceGridEnv< VALID >::ref_points_, and SpaceGridEnv< VALID >::sgi_.

{
  using Input = testing::ValidSpaceGridInput;
  Communicate* comm;
  comm = OHMMS::Controller;

  testing::SpaceGridEnv<Input::valid::ORIGIN> sge(comm);

  // EnergyDensityEstimator gets this from an enum giving indexes into each offset of SOA buffer.
  // It is a smell.
  NESpaceGrid<Real> space_grid(*(sge.sgi_), sge.ref_points_->get_points(), 1, false);

  using NES         = testing::NESpaceGridTests<double>;
  auto buffer_start = NES::getBufferStart(space_grid);
  auto buffer_end   = NES::getBufferEnd(space_grid);
  space_grid.write_description(std::cout, std::string(""));
  auto& sgi = *(sge.sgi_);
  auto& agr = sgi.get_axis_grids();
  for (int id = 0; id < OHMMS_DIM; ++id)
    CHECK(NES::getOdu(space_grid)[id] == agr[id].odu);

  // CHECK(buffer_start == 0);
  // CHECK(buffer_end == 7999);
}

TEST_CASE() [351/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A elec"	,
		""	[hamiltonian]
	)

Definition at line 119 of file test_coulomb_pbcAA.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evalConsts(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::setName(), and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(1.0);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);

  elec.setName("elec");
  elec.create({1});
  elec.R[0]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();


  CoulombPBCAA caa(elec, true, false, false);

  // Self-energy correction, no background charge for e-e interaction
  double consts = caa.evalConsts();
  CHECK(consts == Approx(-3.1151210154));

  double val = caa.evaluate(elec);
  CHECK(val == Approx(-1.418648723)); // not validated
}

TEST_CASE() [352/537]

qmcplusplus::TEST_CASE	(	"benchmark_DiracMatrixComputeCUDA_vs_legacy_256_10"	,
		""	[wavefunction][fermion][benchmark]
	)

This test will run by default.

Definition at line 120 of file benchmark_DiracMatrixComputeCUDA.cpp.

References DiracComputeBenchmarkParameters::batch_size, DiracMatrix< T_FP >::invert_transpose(), log_values(), qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::Units::meter, DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), DiracComputeBenchmarkParameters::n, DiracComputeBenchmarkParameters::name, queue, and DiracComputeBenchmarkParameters::str().

{
  DiracComputeBenchmarkParameters params;
  params.name       = "Batched CUDA";
  params.n          = 256;
  params.batch_size = 10;

  compute::Queue<PlatformKind::CUDA> queue;
  DiracMatrixComputeCUDA<double> dmcc;

  std::vector<Matrix<double>> spd_mats(params.batch_size, {params.n, params.n});
  std::vector<OffloadPinnedMatrix<double>> pinned_spd_mats(params.batch_size, {params.n, params.n});

  testing::MakeRngSpdMatrix<double> makeRngSpdMatrix;
  for (int im = 0; im < params.batch_size; ++im)
  {
    makeRngSpdMatrix(spd_mats[im]);
    for (int i = 0; i < params.n; ++i)
      for (int j = 0; j < params.n; ++j)
        pinned_spd_mats[im](i, j) = spd_mats[im](i, j);
  }

  OffloadPinnedVector<std::complex<double>> log_values(params.batch_size);
  std::vector<OffloadPinnedMatrix<double>> pinned_inv_mats(params.batch_size, {params.n, params.n});

  auto a_mats = makeRefVector<const decltype(pinned_spd_mats)::value_type>(pinned_spd_mats);
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats =
      makeRefVector<decltype(pinned_inv_mats)::value_type>(pinned_inv_mats);

  std::vector<bool> compute_mask(params.batch_size, true);
  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] { dmcc.mw_invertTranspose(queue, a_mats, inv_a_mats, log_values); });
  };


  DiracMatrix<double> dmat;
  std::vector<Matrix<double>> inv_mats_test(params.batch_size, {params.n, params.n});
  ;
  std::vector<std::complex<double>> log_values_test(params.batch_size);

  params.name = "legacy CPU";
  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] {
      for (int im = 0; im < params.batch_size; ++im)
        dmat.invert_transpose(spd_mats[im], inv_mats_test[im], log_values_test[im]);
    });
  };
}

TEST_CASE() [353/537]

qmcplusplus::TEST_CASE	(	"read_lattice_xml_lrhandle"	,
		""	[particle_io][xml]
	)

Definition at line 121 of file test_lattice_parser.cpp.

References CHECK(), doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), LatticeParser::put(), CrystalLattice< T, D >::R, and REQUIRE().

{
  SECTION("valid p p n input")
  {
    const char* const particles = R"(
      <tmp>
        <parameter name="lattice" units="bohr">
          3.80000000       0.00000000       0.00000000
          0.00000000       3.80000000       0.00000000
          0.00000000       0.00000000      10.00000000
        </parameter>
        <parameter name="bconds">
          p p n
        </parameter>
        <parameter name="LR_dim_cutoff">30</parameter>
        <parameter name="LR_handler"> opt_breakup </parameter>
      </tmp>
    )";

    Libxml2Document doc;
    bool okay = doc.parseFromString(particles);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> uLattice;
    LatticeParser lp(uLattice);
    REQUIRE_NOTHROW(lp.put(root));

    CHECK(uLattice.R[8] == Approx(10.0));
    CHECK(uLattice.LR_dim_cutoff == Approx(30));
  }

  SECTION("valid p p n ewald_quasi2d input")
  {
    const char* const particles = R"(
      <tmp>
        <parameter name="lattice" units="bohr">
          3.80000000       0.00000000       0.00000000
          0.00000000       3.80000000       0.00000000
          0.00000000       0.00000000      10.00000000
        </parameter>
        <parameter name="bconds">
          p p n
        </parameter>
        <parameter name="LR_dim_cutoff">30</parameter>
        <parameter name="LR_handler"> ewald_quasi2d </parameter>
      </tmp>
    )";

    Libxml2Document doc;
    bool okay = doc.parseFromString(particles);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> uLattice;
    LatticeParser lp(uLattice);
    REQUIRE_NOTHROW(lp.put(root));
  }

  SECTION("invalid p p p ewald_quasi2d input")
  {
    const char* const particles = R"(
      <tmp>
        <parameter name="lattice" units="bohr">
          3.80000000       0.00000000       0.00000000
          0.00000000       3.80000000       0.00000000
          0.00000000       0.00000000      10.00000000
        </parameter>
        <parameter name="bconds">
          p p p
        </parameter>
        <parameter name="LR_dim_cutoff">30</parameter>
        <parameter name="LR_handler"> ewald_quasi2d </parameter>
      </tmp>
    )";

    Libxml2Document doc;
    bool okay = doc.parseFromString(particles);
    REQUIRE(okay);

    xmlNodePtr root = doc.getRoot();

    CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> uLattice;
    LatticeParser lp(uLattice);
    REQUIRE_THROWS_WITH(lp.put(root),
                        "LatticeParser::put. Quasi 2D Ewald only works with boundary condition 'p p n'!");
  }
}

TEST_CASE() [354/537]

qmcplusplus::TEST_CASE	(	"particle set lattice with vacuum"	,
		""	[particle]
	)

Definition at line 122 of file test_ParticleSet.cpp.

References CrystalLattice< T, D >::BoxBConds, CHECK(), ParticleSet::createSK(), ParticleSet::getLRBox(), CrystalLattice< T, D >::R, CrystalLattice< T, D >::reset(), ParticleSet::setName(), SUPERCELL_BULK, SUPERCELL_SLAB, SUPERCELL_WIRE, CrystalLattice< T, D >::SuperCellEnum, and CrystalLattice< T, D >::VacuumScale.

{
  // PPP case
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> Lattice;
  Lattice.BoxBConds = true;
  Lattice.R         = {1.0, 2.0, 3.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0};

  Lattice.VacuumScale = 2.0;
  Lattice.reset();
  {
    const SimulationCell simulation_cell(Lattice);
    ParticleSet source(simulation_cell);
    source.setName("electrons");
    source.createSK();

    CHECK(Lattice.SuperCellEnum == SUPERCELL_BULK);
    CHECK(source.getLRBox().R(0, 0) == 1.0);
    CHECK(source.getLRBox().R(0, 1) == 2.0);
    CHECK(source.getLRBox().R(0, 2) == 3.0);
  }

  // PPN case
  Lattice.BoxBConds[2] = false;
  Lattice.reset();
  {
    const SimulationCell simulation_cell(Lattice);
    ParticleSet source(simulation_cell);
    source.setName("electrons");
    source.createSK();

    CHECK(Lattice.SuperCellEnum == SUPERCELL_SLAB);
    CHECK(source.getLRBox().R(2, 0) == 0.0);
    CHECK(source.getLRBox().R(2, 1) == 0.0);
    CHECK(source.getLRBox().R(2, 2) == 2.0);
  }

  // PNN case
  Lattice.BoxBConds[1] = false;
  Lattice.reset();
  {
    const SimulationCell simulation_cell(Lattice);
    ParticleSet source(simulation_cell);
    source.setName("electrons");
    source.createSK();

    CHECK(Lattice.SuperCellEnum == SUPERCELL_WIRE);
    CHECK(source.getLRBox().R(0, 0) == 1.0);
    CHECK(source.getLRBox().R(0, 1) == 2.0);
    CHECK(source.getLRBox().R(0, 2) == 3.0);
    CHECK(source.getLRBox().R(1, 0) == 0.0);
    CHECK(source.getLRBox().R(1, 1) == 2.0);
    CHECK(source.getLRBox().R(1, 2) == 0.0);
    CHECK(source.getLRBox().R(2, 0) == 0.0);
    CHECK(source.getLRBox().R(2, 1) == 0.0);
    CHECK(source.getLRBox().R(2, 2) == 2.0);
  }
}

TEST_CASE() [355/537]

qmcplusplus::TEST_CASE	(	"fairDivide_typical"	,
		""	[utilities]
	)

Definition at line 123 of file test_partition.cpp.

References fairDivide(), and REQUIRE().

{
  auto out = fairDivide(7, 3);
  REQUIRE(out.size() == 3);
  REQUIRE(out[0] == 3);
  REQUIRE(out[1] == 2);
  REQUIRE(out[2] == 2);
}

TEST_CASE() [356/537]

qmcplusplus::TEST_CASE	(	"InputSection::readXML"	,
		""	[estimators]
	)

Definition at line 124 of file test_InputSection.cpp.

References CHECK(), doc, InputSection::get(), Libxml2Document::getRoot(), InputSection::has(), okay, Libxml2Document::parseFromString(), InputSection::readXML(), TestInputSection::report(), REQUIRE(), VALUE1, and VALUE2.

{
  SECTION("minimum required attributes and parameters")
  {
    // clang-format: off
    const char* xml = R"(
<test full="no">
  <parameter name="count"> 15 </parameter>
</test>
)";
    // clang-format: on

    // parse xml doc
    Libxml2Document doc;
    bool okay = doc.parseFromString(xml);
    REQUIRE(okay);
    xmlNodePtr cur = doc.getRoot();

    // read xml
    TestInputSection ti;
    ti.readXML(cur);

    ti.report(std::cout);

    // assigned from xml
    CHECK(ti.has("full"));
    CHECK(ti.has("count"));
    // assigned from defaults
    CHECK(ti.has("name"));
    CHECK(ti.has("samples"));
    CHECK(ti.has("width"));
    CHECK(ti.has("rational"));
    // unassigned
    CHECK(!ti.has("kmax"));
    CHECK(!ti.has("label"));
    CHECK(!ti.has("sposets"));
    CHECK(!ti.has("center"));
    // check value correctness
    CHECK(ti.get<bool>("full") == false);
    CHECK(ti.get<int>("count") == 15);
    CHECK(ti.get<std::string>("name") == "demo");
    CHECK(ti.get<int>("samples") == 20);
    CHECK(ti.get<Real>("width") == Approx(1.0));
    CHECK(ti.get<bool>("rational") == false);
  }

  SECTION("complete attributes and parameters")
  {
    // clang-format: off
    const char* xml = R"(
<test name="alice" samples="10" kmax="3.0" full="no">
  <parameter name="label"   >  relative  </parameter>
  <parameter name="count"   >  15        </parameter>
  <parameter name="width" type="super">  2.5       </parameter>
  <parameter name="rational">  yes       </parameter>
  <parameter name="testenum1"> Value1 </parameter>
  <parameter name="testenum2"> Value2 </parameter>
  <parameter name="sposets"> spo1 spo2 </parameter>
  <density> 10.0 20.0 30.0 </density>
  <target> 0.0 0.2 0.3 </target>
  <target> 0.1 0.3 0.5 </target>
  <parameter name="center"> 0.0 0.0 0.1 </parameter>
</test>
)";
    // clang-format: on

    // parse xml doc
    Libxml2Document doc;
    bool okay = doc.parseFromString(xml);
    REQUIRE(okay);
    xmlNodePtr cur = doc.getRoot();

    // read xml
    TestInputSection ti;
    ti.readXML(cur);

    ti.report(std::cout);
    // assigned from xml
    CHECK(ti.has("name"));
    CHECK(ti.has("samples"));
    CHECK(ti.has("kmax"));
    CHECK(ti.has("full"));
    CHECK(ti.has("label"));
    CHECK(ti.has("count"));
    CHECK(ti.has("width"));
    CHECK(ti.has("width::type"));
    CHECK(ti.has("rational"));
    CHECK(ti.has("sposets"));
    // check value correctness
    CHECK(ti.get<std::string>("name") == "alice");
    CHECK(ti.get<int>("samples") == 10);
    CHECK(ti.get<Real>("kmax") == Approx(3.0));
    CHECK(ti.get<bool>("full") == false);
    CHECK(ti.get<std::string>("label") == "relative");
    CHECK(ti.get<int>("count") == 15);
    CHECK(ti.get<Real>("width") == Approx(2.5));
    CHECK(ti.get<std::string>("width::type") == "super");
    CHECK(ti.get<bool>("rational") == true);
    CHECK(ti.get<std::vector<Real>>("density") == std::vector<Real>{10.0, 20.0, 30.0});
    CHECK(ti.get<TestEnum1>("testenum1") == TestEnum1::VALUE1);
    CHECK(ti.get<TestEnum2>("testenum2") == TestEnum2::VALUE2);
    CHECK(ti.get<std::vector<std::string>>("sposets") == std::vector<std::string>{"spo1", "spo2"});
  }


  SECTION("invalid inputs")
  {
    //   cases that should result in thrown exception:
    //     required attribute/parameter is missing
    //     unrecognized attribute/parameter encountered

    std::map<std::string, std::string_view> invalid_inputs =
        {{"missing_attribute", R"(
<test>
  <parameter name="count"> 15 </parameter>
</test>
)"},
         {"missing_parameter", R"(
<test full="no"/>
)"},
         {"foreign_attribute", R"(
<test full="no" area="51">
  <parameter name="count"> 15 </parameter>
</test>
)"},
         {"foreign_parameter", R"(
<test full="no">
  <parameter name="count"> 15 </parameter>
  <parameter name="area" > 51 </parameter>
</test>
)"},
         {"invalid_section_name", R"(<not_test><parameter name="nothing"></parameter></not_test>)"}};

    std::cout << "really going to try bad sections\n" << std::endl;
    for (auto& [label, xml] : invalid_inputs)
    {
      // parse xml doc
      Libxml2Document doc;
      bool okay = doc.parseFromString(xml);
      REQUIRE(okay);
      xmlNodePtr cur = doc.getRoot();

      // read xml
      TestInputSection ti;
      CHECK_THROWS_AS(ti.readXML(cur), UniformCommunicateError);
    }
  }
}

TEST_CASE() [357/537]

qmcplusplus::TEST_CASE	(	"kcontainer at twist in 2D"	,
		""	[longrange]
	)

Definition at line 124 of file test_kcontainer.cpp.

References CHECK(), qmcplusplus::Units::charge::e, KContainer::kpts, KContainer::kpts_cart, lattice, and KContainer::updateKLists().

{
  const int ndim    = 2;
  const double alat = 1.0;
  const double blat = 2 * M_PI / alat;

  // twist one shell of kvectors
  const double kc = blat + 1e-6;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.R.diagonal(1.0);
  lattice.set(lattice.R); // compute Rv and Gv from R

  KContainer klists;

  PosType twist;
  twist[0] = 0.1;
  klists.updateKLists(lattice, kc, ndim, twist);
  CHECK(klists.kpts.size() == 1);
  CHECK(klists.kpts_cart[0][0] == Approx(blat * (twist[0] - 1)));

  twist[1] = 0.1;
  klists.updateKLists(lattice, kc, ndim, twist);
  CHECK(klists.kpts.size() == 2);
  CHECK(klists.kpts_cart[0][0] == Approx(blat * (twist[0] - 1)));
  CHECK(klists.kpts_cart[0][1] == Approx(blat * twist[1]));
  CHECK(klists.kpts_cart[1][0] == Approx(blat * (twist[0])));
  CHECK(klists.kpts_cart[1][1] == Approx(blat * (twist[1] - 1)));

  twist = {-0.5, 0.5, 0};
  klists.updateKLists(lattice, kc, ndim, twist);
  CHECK(klists.kpts.size() == 3);
  //for (int ik=0;ik<3;ik++)
  //  app_log() << klists.kpts_cart[ik] << std::endl;
  CHECK(klists.kpts_cart[0][0] == Approx(blat * (twist[0] - 0)));
  CHECK(klists.kpts_cart[0][1] == Approx(blat * (twist[1] - 1)));
  CHECK(klists.kpts_cart[1][0] == Approx(blat * (twist[0] + 1)));
  CHECK(klists.kpts_cart[1][1] == Approx(blat * (twist[1] - 1)));
  CHECK(klists.kpts_cart[2][0] == Approx(blat * (twist[0] + 1)));
  CHECK(klists.kpts_cart[2][1] == Approx(blat * twist[1]));
}

TEST_CASE() [358/537]

qmcplusplus::TEST_CASE	(	"SODMC"	,
		""	[drivers][dmc]
	)

Definition at line 125 of file test_dmc_driver.cpp.

References CloneManager::acceptRatio(), SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), CloneManager::clearClones(), OHMMS::Controller, ParticleSet::create(), MCWalkerConfiguration::createWalkers(), doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::getSpeciesSet(), okay, omp_get_max_threads(), Libxml2Document::parseFromString(), QMCDriver::process(), ParticleSet::R, REQUIRE(), DMC::run(), ParticleSet::setName(), ParticleSet::setSpinor(), ParticleSet::spins, and ParticleSet::update().

{
  ProjectData project_data;
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  std::vector<int> agroup(1);
  agroup[0] = 1;
  elec.create(agroup);
  elec.R[0]     = {1.0, 0.0, 0.0};
  elec.spins[0] = 0.0;
  elec.setSpinor(true);
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  CloneManager::clearClones();

  TrialWaveFunction psi(project_data.getRuntimeOptions());
  psi.addComponent(std::make_unique<ConstantOrbital>());
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  using RNG = RandomBase<QMCTraits::FullPrecRealType>;
  UPtrVector<RNG> rngs(omp_get_max_threads());
  for (std::unique_ptr<RNG>& rng : rngs)
    rng = std::make_unique<FakeRandom<QMCTraits::FullPrecRealType>>();

  QMCHamiltonian h;
  std::unique_ptr<BareKineticEnergy> p_bke = std::make_unique<BareKineticEnergy>(elec, psi);
  h.addOperator(std::move(p_bke), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  DMC dmc_omp(project_data, elec, psi, h, rngs, c, false);

  const char* dmc_input = R"(<qmc method="dmc" checkpoint="-1">
   <parameter name="steps">1</parameter>
   <parameter name="blocks">1</parameter>
   <parameter name="timestep">0.1</parameter>
   <parameter name="SpinMass">0.25</parameter>
  </qmc>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(dmc_input);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  dmc_omp.process(root); // need to call 'process' for QMCDriver, which in turn calls 'put'

  dmc_omp.run();

  // With the constant wavefunction, no moves should be rejected
  double ar = dmc_omp.acceptRatio();
  CHECK(ar == Approx(1.0));

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See Particle>Base/tests/test_random_seq.cpp for the gaussian random numbers
  //  Values from diffuse.py for moving one step

  CHECK(elec[0]->R[0][0] == Approx(0.627670258894097));
  CHECK(elec.R[0][1] == Approx(0.0));
  CHECK(elec.R[0][2] == Approx(-0.372329741105903));

  CHECK(elec.spins[0] == Approx(-0.74465948215809097));
}

TEST_CASE() [359/537]

qmcplusplus::TEST_CASE	(	"SOVMC"	,
		""	[drivers][vmc]
	)

Definition at line 125 of file test_vmc_driver.cpp.

References CloneManager::acceptRatio(), SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), CloneManager::clearClones(), OHMMS::Controller, ParticleSet::create(), MCWalkerConfiguration::createWalkers(), doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::getSpeciesSet(), okay, omp_get_max_threads(), Libxml2Document::parseFromString(), QMCDriver::process(), ParticleSet::R, REQUIRE(), MCWalkerConfiguration::resetWalkerProperty(), VMC::run(), Communicate::setName(), ParticleSet::setName(), ParticleSet::setSpinor(), ParticleSet::spins, and ParticleSet::update().

{
  ProjectData project_data;
  Communicate* c = OHMMS::Controller;
  c->setName("test");
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};

  elec.setName("elec");
  std::vector<int> agroup(1, 1);
  elec.create(agroup);
  elec.R[0]     = {1.0, 0.0, 0.0};
  elec.spins[0] = 0.0;
  elec.setSpinor(true);
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  CloneManager::clearClones();

  TrialWaveFunction psi(project_data.getRuntimeOptions());
  psi.addComponent(std::make_unique<ConstantOrbital>());
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  using RNG = RandomBase<QMCTraits::FullPrecRealType>;
  UPtrVector<RNG> rngs(omp_get_max_threads());
  for (std::unique_ptr<RNG>& rng : rngs)
    rng = std::make_unique<FakeRandom<QMCTraits::FullPrecRealType>>();

  QMCHamiltonian h;
  h.addOperator(std::make_unique<BareKineticEnergy>(elec, psi), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  VMC vmc_omp(project_data, elec, psi, h, rngs, c, false);

  const char* vmc_input = R"(<qmc method="vmc" move="pbyp" checkpoint="-1">
   <parameter name="substeps">1</parameter>
   <parameter name="steps">1</parameter>
   <parameter name="blocks">1</parameter>
   <parameter name="timestep">0.1</parameter>
   <parameter name="usedrift">no</parameter>
   <parameter name="SpinMass">0.25</parameter>
  </qmc>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(vmc_input);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  vmc_omp.process(root); // need to call 'process' for QMCDriver, which in turn calls 'put'

  vmc_omp.run();

  // With the constant wavefunction, no moves should be rejected
  double ar = vmc_omp.acceptRatio();
  CHECK(ar == Approx(1.0));

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See Particle>Base/tests/test_random_seq.cpp for the gaussian random numbers
  //  Values from diffuse.py for moving one step

  CHECK(elec.R[0][0] == Approx(0.627670258894097));
  CHECK(elec.R[0][1] == Approx(0.0));
  CHECK(elec.R[0][2] == Approx(-0.372329741105903));

  CHECK(elec.spins[0] == Approx(-0.74465948215809097));

  //Now we're going to test that the step updated the walker variables.
  CHECK(elec[0]->R[0][0] == Approx(elec.R[0][0]));
  CHECK(elec[0]->R[0][1] == Approx(elec.R[0][1]));
  CHECK(elec[0]->R[0][2] == Approx(elec.R[0][2]));
  CHECK(elec[0]->spins[0] == Approx(elec.spins[0]));
}

TEST_CASE() [360/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald Quasi2D staggered square"	,
		""	[hamiltonian]
	)

Definition at line 126 of file test_ewald_quasi2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, LRCoulombSingleton::QUASI2D, ParticleSet::R, ParticleSet::setName(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.BoxBConds[2] = false; // ppn
  lattice.ndim = 2;
  lattice.R = 0.0;
  lattice.R.diagonal(1.0);
  lattice.R(2,2) = 10;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  int npart = 2;
  elec.setName("e");
  elec.create({npart});
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {0.5, 0.5, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.addTable(elec); // !!!! crucial to compute distance table

  CoulombPBCAA caa(elec, true, false, false);

  const int ntest = 4;
  const double zheight[ntest] = {0, 0.1, 0.5, 3.0};
  const double vmad_sq = -1.95013246;
  const double vmad_bc = -2.7579038;
  const double vmad_ref[ntest] = {vmad_bc, -2.4846003745840357, -2.019557388069959, vmad_sq};
  double val;
  for (int itest=0; itest<ntest; itest++)
  {
    elec.R[1][2] = zheight[itest];
    elec.update();
    val = caa.evaluate(elec);
    CHECK(val/npart == Approx(vmad_ref[itest]));
  }
}

TEST_CASE() [361/537]

qmcplusplus::TEST_CASE	(	"DiracDeterminantBatched_first"	,
		""	[wavefunction][fermion]
	)

Definition at line 126 of file test_DiracDeterminantBatched.cpp.

{
#if defined(ENABLE_OFFLOAD) && defined(ENABLE_CUDA)
  test_DiracDeterminantBatched_first<PlatformKind::CUDA>();
#endif
#if defined(ENABLE_OFFLOAD) && defined(ENABLE_SYCL)
  test_DiracDeterminantBatched_first<PlatformKind::SYCL>();
#endif
  test_DiracDeterminantBatched_first<PlatformKind::OMPTARGET>();
}

TEST_CASE() [362/537]

qmcplusplus::TEST_CASE	(	"Cartesian Tensor evaluateAll subset"	,
		""	[numerics]
	)

Definition at line 126 of file test_cartesian_tensor.cpp.

References CHECK(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::evaluateAll(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getGradYlm(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getLaplYlm(), and CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getYlm().

{
  CartesianTensor<double, TinyVector<double, 3>> ct(6);

  TinyVector<double, 3> pt(1.3, 1.2, -0.5);
  ct.evaluateAll(pt);

  //for (int i = 0; i < 35; i++) {
  //  std::cout << "XYZ = " << i << " " << ct.getYlm(i) << " " << ct.getGradYlm(i) << "  " << ct.getLaplYlm(i) <<  std::endl;
  //}

  CHECK(ct.getYlm(0) == Approx(0.282094791774));
  CHECK(ct.getGradYlm(0)[0] == Approx(0));
  CHECK(ct.getGradYlm(0)[1] == Approx(0));
  CHECK(ct.getGradYlm(0)[2] == Approx(0));
  CHECK(ct.getLaplYlm(0) == Approx(0));

  CHECK(ct.getYlm(1) == Approx(0.635183265474));
  CHECK(ct.getGradYlm(1)[0] == Approx(0.488602511903));
  CHECK(ct.getGradYlm(1)[1] == Approx(0));
  CHECK(ct.getGradYlm(1)[2] == Approx(0));
  CHECK(ct.getLaplYlm(1) == Approx(0));

  CHECK(ct.getYlm(8) == Approx(-0.710156479885));
  CHECK(ct.getGradYlm(8)[0] == Approx(-0.546274215296));
  CHECK(ct.getGradYlm(8)[1] == Approx(0));
  CHECK(ct.getGradYlm(8)[2] == Approx(1.42031295977));
  CHECK(ct.getLaplYlm(8) == Approx(0));

  CHECK(ct.getYlm(23) == Approx(5.90305249944));
  CHECK(ct.getGradYlm(23)[0] == Approx(13.6224288449));
  CHECK(ct.getGradYlm(23)[1] == Approx(4.9192104162));
  CHECK(ct.getGradYlm(23)[2] == Approx(0));
  CHECK(ct.getLaplYlm(23) == Approx(20.9575828383));

  CHECK(ct.getYlm(34) == Approx(1.9526074946));
  CHECK(ct.getGradYlm(34)[0] == Approx(1.50200576508));
  CHECK(ct.getGradYlm(34)[1] == Approx(1.62717291217));
  CHECK(ct.getGradYlm(34)[2] == Approx(-7.81042997841));
  CHECK(ct.getLaplYlm(34) == Approx(15.6208599568));

  CHECK(ct.getYlm(50) == Approx(-9.78910512921));
  CHECK(ct.getGradYlm(50)[0] == Approx(-22.5902426059));
  CHECK(ct.getGradYlm(50)[1] == Approx(-8.15758760768));
  CHECK(ct.getGradYlm(50)[2] == Approx(19.5782102584));
  CHECK(ct.getLaplYlm(50) == Approx(-34.7542193937));

  CHECK(ct.getYlm(83) == Approx(12.1418905657));
  CHECK(ct.getGradYlm(83)[0] == Approx(18.6798316395));
  CHECK(ct.getGradYlm(83)[1] == Approx(20.2364842761));
  CHECK(ct.getGradYlm(83)[2] == Approx(-48.5675622627));
  CHECK(ct.getLaplYlm(83) == Approx(128.367962683));
}

TEST_CASE() [363/537]

qmcplusplus::TEST_CASE	(	"distance_open_xy"	,
		""	[distance_table][xml]
	)

Definition at line 126 of file test_distance_table.cpp.

References ParticleSet::addTable(), CHECK(), doc, ParticleSet::getDistTableAB(), OhmmsElementBase::getName(), Libxml2Document::getRoot(), ParticleSet::getTotalNum(), ParticleSet::isSameMass(), okay, Libxml2Document::parseFromString(), XMLParticleParser::readXML(), REQUIRE(), sqrt(), and ParticleSet::update().

{
  const char* particles = R"(<tmp>
<particleset name="e" random="yes">
   <group name="u" size="2" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.70000000        0.00000000        0.00000000
               0.00000000        1.00000000        0.00000000
      </attrib>
   </group>
   <group name="d" size="1" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
      <attrib name="position" datatype="posArray" condition="0">
              -0.90000000        0.00000000        0.00000000
      </attrib>
   </group>
</particleset>
<particleset name="ion0">
   <group name="H" size="2" mass="1836.15">
      <parameter name="charge"              >    1                     </parameter>
      <parameter name="valence"             >    1                     </parameter>
      <parameter name="atomicnumber"        >    1                     </parameter>
      <parameter name="mass"                >    1836.15               </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.00000000        0.00000000        0.00000000
               1.00000000        0.00000000        0.00000000
      </attrib>
   </group>
</particleset>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);
  xmlNodePtr part2 = xmlNextElementSibling(part1);

  // read particle set
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell), electrons(simulation_cell);

  XMLParticleParser parse_electrons(electrons);
  parse_electrons.readXML(part1);

  XMLParticleParser parse_ions(ions);
  parse_ions.readXML(part2);

  REQUIRE(electrons.getName() == "e");
  REQUIRE(ions.getName() == "ion0");
  REQUIRE(ions.isSameMass());
  REQUIRE(electrons.isSameMass());

  // calculate particle distances
  const int tid = electrons.addTable(ions);
  electrons.update();

  // get distance table attached to target particle set (electrons)
  const auto& dtable = electrons.getDistTableAB(tid);
  REQUIRE(dtable.getName() == "ion0_e");

  REQUIRE(dtable.sources() == ions.getTotalNum());
  REQUIRE(dtable.targets() == electrons.getTotalNum());

  // calculate distance, one source particle at a time i.e.
  // H0 - e0: 0.7
  // H0 - e1: 1.0
  // H0 - e2: 0.9
  // H1 - e0: 0.3
  // etc.
  double expect[] = {0.7, 1.0, 0.9, 0.3, std::sqrt(2), 1.9};
  int idx(0);
  for (int iat = 0; iat < dtable.sources(); iat++)
  {
    for (int jat = 0; jat < dtable.targets(); jat++, idx++)
    {
      double dist = dtable.getDistRow(jat)[iat];
      CHECK(dist == Approx(expect[idx]));
    }
  }

} // TEST_CASE distance_open_xy

TEST_CASE() [364/537]

qmcplusplus::TEST_CASE	(	"DMC Particle-by-Particle advanceWalkers LinearOrbital"	,
		""	[drivers][dmc]
	)

Definition at line 127 of file test_dmc.cpp.

References SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addObservables(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), QMCUpdateBase::advanceWalkers(), WalkerConfigurations::begin(), CHECK(), ParticleSet::create(), MCWalkerConfiguration::createWalkers(), WalkerConfigurations::end(), ParticleSet::getSpeciesSet(), QMCUpdateBase::nAccept, QMCUpdateBase::nReject, ParticleSet::R, TrialWaveFunction::registerData(), REQUIRE(), QMCUpdateBase::resetRun(), MCWalkerConfiguration::resetWalkerProperty(), ParticleSet::setName(), QMCUpdateBase::startBlock(), and ParticleSet::update().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  std::vector<int> agroup(1);
  agroup[0] = 2;
  elec.create(agroup);
  elec.R[0] = {1.0, 0.0, 0.0};
  elec.R[1] = {0.0, 0.0, 1.0};
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  psi.addComponent(std::make_unique<LinearOrbital>());
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  FakeRandom rg;

  QMCHamiltonian h;
  h.addOperator(std::make_unique<BareKineticEnergy>(elec, psi), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  DMCUpdatePbyPWithRejectionFast dmc(elec, psi, h, rg);
  EstimatorManagerBase EM;
  double tau = 0.1;
  SimpleFixedNodeBranch branch(tau, 1);
  TraceManager TM;
  DriftModifierUNR DM;
  dmc.resetRun(&branch, &EM, &TM, &DM);
  dmc.startBlock(1);

  DMCUpdatePbyPWithRejectionFast::WalkerIter_t begin = elec.begin();
  DMCUpdatePbyPWithRejectionFast::WalkerIter_t end   = elec.end();
  dmc.advanceWalkers(begin, end, true);

  REQUIRE(dmc.nReject == 0);
  REQUIRE(dmc.nAccept == 2);

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See ParticleBase/tests/test_random_seq.cpp for the gaussian random numbers
  //  See DMC_propagator notebook for computation of these values
  CHECK(elec.R[0][0] == Approx(0.695481606677082));
  CHECK(elec.R[0][1] == Approx(0.135622695565971));
  CHECK(elec.R[0][2] == Approx(-0.168895697756948));

  CHECK(elec.R[1][0] == Approx(0.0678113477829853));
  CHECK(elec.R[1][1] == Approx(-0.236707045539933));
  CHECK(elec.R[1][2] == Approx(1.20343404334896));
}

TEST_CASE() [365/537]

qmcplusplus::TEST_CASE	(	"CountingJastrow"	,
		""	[wavefunction]
	)

Definition at line 128 of file test_counting_jastrow.cpp.

References CountingJastrow< RegionType >::acceptMove(), Vector< T, Alloc >::begin(), CountingJastrowBuilder::buildComponent(), CHECK(), CountingJastrow< RegionType >::checkInVariablesExclusive(), CountingJastrow< RegionType >::checkOutVariables(), OHMMS::Controller, ParticleSet::create(), doc, qmcplusplus::Units::charge::e, Vector< T, Alloc >::end(), CountingJastrow< RegionType >::evalGrad(), CountingJastrow< RegionType >::evaluateDerivatives(), CountingJastrow< RegionType >::evaluateLog(), ParticleSet::G, WaveFunctionComponent::get_log_value(), Libxml2Document::getRoot(), ParticleSet::L, CountingJastrow< RegionType >::makeClone(), ParticleSet::makeMoveAndCheck(), Libxml2Document::parseFromString(), ParticleSet::R, CountingJastrow< RegionType >::ratio(), CountingJastrow< RegionType >::ratioGrad(), CountingJastrow< RegionType >::recompute(), REQUIRE(), CountingJastrow< RegionType >::resetParametersExclusive(), Vector< T, Alloc >::resize(), and ParticleSet::setName().

{
  using PosType     = QMCTraits::PosType;
  using GradType    = QMCTraits::GradType;
  using RealType    = QMCTraits::RealType;
  using ValueType   = QMCTraits::ValueType;
  using VariableSet = optimize::VariableSet;
  using LogValue    = std::complex<QMCTraits::QTFull::RealType>;

  Communicate* c = OHMMS::Controller;

  // initialize particle sets
  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);
  std::vector<int> egroup(1);
  int num_els = 4;
  egroup[0]   = num_els;
  elec.setName("e");
  elec.create(egroup);
  PosType Re[] = {PosType(2.4601162537, 6.7476360528, -1.9073129953),
                  PosType(2.2585811248, 2.1282254384, 0.051545776028),
                  PosType(0.84796873937, 5.1735597110, 0.84642416761),
                  PosType(3.1597337850, 5.1079432473, 1.0545953717)};
  for (int i = 0; i < num_els; ++i)
    for (int k = 0; k < 3; ++k)
      elec.R[i][k] = Re[i][k];

  ParticleSet ion0(simulation_cell);
  std::vector<int> igroup(1);
  int num_ion = 4;
  igroup[0]   = num_ion;
  ion0.setName("ion0");
  ion0.create(igroup);
  PosType Ri[] = {PosType(2.61363352510301, 5.01928226905281, 0.0), PosType(3.74709851167814, 3.70007145722224, 0.0),
                  PosType(6.11011670934565, 1.66504047681825, 0.0), PosType(8.10584803421091, 7.78608266172472, 0.0)};

  for (int i = 0; i < num_ion; ++i)
    for (int k = 0; k < 3; ++k)
      ion0.R[i][k] = Ri[i][k];

  const char* cj_normgauss_xml = R"(<jastrow name="ncjf_normgauss" type="Counting">
      <var name="F" opt="true">
        4.4903e-01 5.3502e-01 5.2550e-01 6.8081e-01
                   5.1408e-01 4.8658e-01 6.2182e-01
                              2.7189e-01 9.4951e-01
                                         0.0000e+00
      </var>
      <region type="normalized_gaussian" reference_id="g0" opt="true" >
        <function id="g0">
          <var name="A" opt="False">-1.0 -0.0 -0.0 -1.0 -0.0 -1.0</var>
          <var name="B" opt="False">-2.6136335251 -5.01928226905 0.0</var>
          <var name="C" opt="False">-32.0242747</var>
        </function>
        <function id="g1">
          <var name="A" opt="true">-1.0 -0.0 -0.0 -1.0 -0.0 -1.0</var>
          <var name="B" opt="true">-3.74709851168 -3.70007145722 0.0</var>
          <var name="C" opt="true">-27.7312760448</var>
        </function>
        <function id="g2">
          <var name="A" opt="true">-1.0 -0.0 -0.0 -1.0 -0.0 -1.0</var>
          <var name="B" opt="true">-6.11011670935 -1.66504047682 0.0</var>
          <var name="C" opt="true">-40.1058859913</var>
        </function>
        <function id="g3">
          <var name="A" opt="true">-1.0 -0.0 -0.0 -1.0 -0.0 -1.0</var>
          <var name="B" opt="true">-8.10584803421 -7.78608266172 0.0</var>
          <var name="C" opt="true">-126.327855569</var>
        </function>
      </region>
    </jastrow>)";
  // test put for normalized_gaussian
  Libxml2Document doc;
  bool parse_cj = doc.parseFromString(cj_normgauss_xml);
  REQUIRE(parse_cj);

  xmlNodePtr cj_root = doc.getRoot();
  CountingJastrowBuilder cjb(c, elec);

  auto cj_uptr                                = cjb.buildComponent(cj_root);
  CountingJastrow<CountingGaussianRegion>* cj = dynamic_cast<CountingJastrow<CountingGaussianRegion>*>(cj_uptr.get());

  // reference for evaluateLog, evalGrad
  RealType Jval_exact   = 7.8100074447e+00;
  PosType Jgrad_exact[] = {PosType(3.6845037054e-04, -4.2882992861e-04, 0),
                           PosType(2.2032083234e-02, -2.5647245917e-02, 0),
                           PosType(6.0625112202e-04, -7.0560012380e-04, 0),
                           PosType(1.0622511249e-01, -1.2363268199e-01, 0)};
  RealType Jlap_exact[] = {1.9649428566e-03, -1.1385706794e-01, 3.2312809658e-03, 4.0668060285e-01};


  // test evaluateLog for cj
  LogValue logval = cj->evaluateLog(elec, elec.G, elec.L);
  for (int i = 0; i < num_els; ++i)
  {
    for (int k = 0; k < 3; ++k)
      CHECK(Jgrad_exact[i][k] == Approx(std::real(elec.G[i][k])));
    CHECK(Jlap_exact[i] == Approx(std::real(elec.L[i])));
  }
  CHECK(ComplexApprox(Jval_exact) == logval);

  // test automatic/minimal voronoi generator
  const char* cj_voronoi_xml = R"(<jastrow name="ncjf_voronoi" type="Counting" source="ion0">
      <var name="F" opt="true">
        4.4903e-01 5.3502e-01 5.2550e-01 6.8081e-01
                   5.1408e-01 4.8658e-01 6.2182e-01
                              2.7189e-01 9.4951e-01
                                         0.0000e+00
      </var>
      <region type="voronoi" opt="true">
        <var name="alpha">1.0</var>
      </region>
    </jastrow>)";
  // test put
  Libxml2Document doc2;
  bool parse_cjv = doc2.parseFromString(cj_voronoi_xml);
  REQUIRE(parse_cjv);

  xmlNodePtr cjv_root = doc2.getRoot();
  CountingJastrowBuilder cjvb(c, elec, ion0);

  // test evaluateLog for cjv
  auto cjv_uptr                                = cjvb.buildComponent(cjv_root);
  CountingJastrow<CountingGaussianRegion>* cjv = dynamic_cast<CountingJastrow<CountingGaussianRegion>*>(cjv_uptr.get());

  for (int i = 0; i < num_els; ++i)
  {
    for (int k = 0; k < 3; ++k)
      elec.G[i][k] = 0;
    elec.L[i] = 0;
  }

  logval = cjv->evaluateLog(elec, elec.G, elec.L);
  for (int i = 0; i < num_els; ++i)
  {
    for (int k = 0; k < 3; ++k)
      CHECK(Jgrad_exact[i][k] == Approx(std::real(elec.G[i][k])));
    CHECK(Jlap_exact[i] == Approx(std::real(elec.L[i])));
  }
  CHECK(ComplexApprox(Jval_exact) == logval);

  // test evalGrad
  for (int iat = 0; iat < num_els; ++iat)
  {
    GradType Jgrad_iat = cj->evalGrad(elec, iat);
    for (int k = 0; k < 3; ++k)
      CHECK(Jgrad_exact[iat][k] == Approx(std::real(Jgrad_iat[k])));
  }

  // reference for ratio, ratioGrad, acceptMove
  PosType dr[] = {PosType(0.0984629815, 0.0144420719, 0.1334309321),
                  PosType(-0.1026409581, 0.2289767772, 0.490138058592),
                  PosType(0.03517477469, 0.2693941041, 0.16922043039),
                  PosType(0.3851116893, -0.1387760973, 0.1980082182)};

  RealType ratioval_exact[] = {1.00003304765, 0.987624289443, 0.999873210738, 1.09014860194};

  PosType Jgrad_t_exact[] = {PosType(4.4329270315e-04, -5.1593699287e-04, 0),
                             PosType(4.8722465115e-02, -5.6707785196e-02, 0),
                             PosType(3.2691265772e-04, -3.8048525335e-04, 0),
                             PosType(2.0373800011e-01, -2.3712542045e-01, 0)};

  // test ratio, ratioGrad, acceptMove
  for (int iat = 0; iat < num_els; ++iat)
  {
    elec.makeMoveAndCheck(iat, dr[iat]);

    RealType ratioval = std::real(cj->ratio(elec, iat));
    CHECK(ratioval_exact[iat] == Approx(std::real(ratioval)));

    GradType grad_iat(0, 0, 0);
    RealType gradratioval = std::real(cj->ratioGrad(elec, iat, grad_iat));
    CHECK(ratioval_exact[iat] == Approx(gradratioval));
    for (int k = 0; k < 3; ++k)
      CHECK(Jgrad_t_exact[iat][k] == Approx(std::real(grad_iat[k])));

    cj->acceptMove(elec, iat);
  }

#ifndef QMC_COMPLEX
  // setup and reference for evaluateDerivatives
  PosType R2[] = {PosType(4.3280064837, 2.4657709845, 6.3466520181e-01),
                  PosType(9.7075155012, 7.2984775093, -8.1975111678e-01),
                  PosType(5.7514912378, 5.2001615327, 6.6673589235e-01),
                  PosType(8.3805220665, 7.9424368608, -3.5106422506e-02)};
  PosType G2[] = {PosType(3.3480105792e-01, 2.1316369526e-01, -4.1812914940e-01),
                  PosType(-7.0561066397e-01, 1.7863210008e-01, 3.5677994771e-01),
                  PosType(-9.2302398033e-01, -5.0740272660e-01, -2.6078603626e-01),
                  PosType(-8.3764545416e-01, -4.9181684009e-01, 1.0675382607e-01)};
  for (int i = 0; i < num_els; ++i)
    for (int k = 0; k < 3; ++k)
    {
      elec.R[i][k] = R2[i][k];
      elec.G[i][k] = G2[i][k];
    }

  int num_derivs                = 39;
  RealType dlogpsi_exact[]      = {7.0982172306e-04,  9.8329357367e-02,  6.6879065207e-03,  1.0670293004e-01,
                                   3.4053136887e+00,  4.6322726464e-01,  7.3906096412e+00,  1.5753284303e-02,
                                   5.0267496641e-01,  -1.3874695168e+00, -2.6249136239e+00, -4.2223002567e+00,
                                   -3.0798330637e+00, 3.7905326800e+00,  8.4038996349e+00,  2.2816901707e+00,
                                   4.1911712810e+00,  -9.3658177215e+00, -1.2434457046e+01, 1.6771424507e+00,
                                   2.3712452266e+00,  3.6980955070e+00,  2.5407601111e+00,  1.8976924460e-01,
                                   -1.0446470315e+00, -1.2992491105e+00, -8.5624882767e-01, 9.8686287993e+00,
                                   1.1847431541e+01,  -2.5193792283e-01, -3.0763224769e-01, 1.2429858182e-01,
                                   1.3295440602e-02,  6.4178676394e-02,  1.2758462324e-01,  7.5131761426e-02,
                                   1.1629004831e-01,  3.9639061816e-01,  6.7088705514e-01};
  RealType dhpsioverpsi_exact[] = {-1.6695881381e-02, -4.8902571790e-01, -1.2725397012e-01, -6.6714806635e-01,
                                   6.9379259933e+00,  -4.8393983437e+00, 7.4947765640e+00,  -8.8373306290e-01,
                                   -6.8244030879e+00, 7.9150085031e-01,  -1.4313255643e+00, 3.7225112718e+01,
                                   1.7787191536e+01,  -1.6672327906e+01, -4.1705496948e+01, -9.9674671566e+00,
                                   -2.0150790757e+01, 1.1226368249e+02,  1.2744525474e+02,  -1.5801247401e+01,
                                   -1.3618595564e+01, -2.8161585388e+01, -1.4057266918e+01, 1.7626748997e+00,
                                   7.8913447811e+00,  9.2144952390e+00,  4.6068416473e+00,  -9.3975889104e+01,
                                   -8.8298321426e+01, 1.5097063606e+01,  1.8605794463e+01,  -7.3647009565e+00,
                                   -5.9114663448e-01, -3.9243955679e+00, -7.8630886487e+00, -4.4437106408e+00,
                                   -7.0313362338e+00, -2.3986142270e+01, -4.0724297500e+01};
  Vector<ValueType> dlogpsi;
  Vector<ValueType> dhpsioverpsi;
  dlogpsi.resize(num_derivs);
  dhpsioverpsi.resize(num_derivs);
  std::fill(dlogpsi.begin(), dlogpsi.end(), 0);
  std::fill(dhpsioverpsi.begin(), dhpsioverpsi.end(), 0);

  // prepare variable set
  VariableSet optVars;
  optVars.clear();
  cj->checkInVariablesExclusive(optVars);
  optVars.resetIndex();
  cj->checkInVariablesExclusive(optVars);
  cj->checkOutVariables(optVars);
  optVars.print(std::cout);

  // test evaluateDerivatives
  cj->evaluateDerivatives(elec, optVars, dlogpsi, dhpsioverpsi);
  for (int p = 0; p < num_derivs; ++p)
  {
    CHECK(dlogpsi_exact[p] == Approx(std::real(dlogpsi[p])).epsilon(1e-3));
    CHECK(dhpsioverpsi_exact[p] == Approx(std::real(dhpsioverpsi[p])).epsilon(1e-3));
  }


  // test makeClone
  auto cj2_uptr                                = cj->makeClone(elec);
  CountingJastrow<CountingGaussianRegion>* cj2 = dynamic_cast<CountingJastrow<CountingGaussianRegion>*>(cj2_uptr.get());
  std::fill(dlogpsi.begin(), dlogpsi.end(), 0);
  std::fill(dhpsioverpsi.begin(), dhpsioverpsi.end(), 0);

  // prepare variable set
  VariableSet optVars2;
  optVars2.clear();
  cj2->checkInVariablesExclusive(optVars2);
  optVars2.resetIndex();
  cj2->checkInVariablesExclusive(optVars2);
  cj2->checkOutVariables(optVars2);
  optVars2.print(std::cout);

  cj2->evaluateDerivatives(elec, optVars2, dlogpsi, dhpsioverpsi);
  for (int p = 0; p < num_derivs; ++p)
  {
    CHECK(dlogpsi_exact[p] == Approx(std::real(dlogpsi[p])).epsilon(1e-3));
    CHECK(dhpsioverpsi_exact[p] == Approx(std::real(dhpsioverpsi[p])).epsilon(1e-3));
  }

  // test resetParameters, recompute
  for (int p = 0; p < num_derivs; ++p)
    optVars[p] = 0;
  cj->resetParametersExclusive(optVars);
  cj->recompute(elec);
  REQUIRE(cj->get_log_value() == LogValue(0));
#endif
}

TEST_CASE() [366/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerInput::moveConstructor"	,
		""	[estimators]
	)

Definition at line 128 of file test_EstimatorManagerInput.cpp.

References CHECK(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), emi(), estimators_doc, EstimatorManagerInput::get_estimator_inputs(), EstimatorManagerInput::get_scalar_estimator_inputs(), and Libxml2Document::getRoot().

{
  using namespace testing;
  Libxml2Document estimators_doc = createEstimatorManagerNewInputXML();
  EstimatorManagerInput emi(estimators_doc.getRoot());

  CHECK(emi.get_estimator_inputs().size() == 2);
  CHECK(emi.get_scalar_estimator_inputs().size() == 5);

  EstimatorManagerInput emi_moved_to(std::move(emi));

  CHECK(emi_moved_to.get_estimator_inputs().size() == 2);
  CHECK(emi_moved_to.get_scalar_estimator_inputs().size() == 5);
}

TEST_CASE() [367/537]

qmcplusplus::TEST_CASE	(	"Gaussian Combo D"	,
		""	[numerics]
	)

Definition at line 129 of file test_gaussian_basis.cpp.

References GaussianCombo< T >::addGaussian(), CHECK(), GaussianCombo< T >::d2Y, GaussianCombo< T >::d3Y, GaussianCombo< T >::df(), GaussianCombo< T >::dY, GaussianCombo< T >::evaluate(), GaussianCombo< T >::evaluateAll(), GaussianCombo< T >::evaluateWithThirdDeriv(), GaussianCombo< T >::f(), REQUIRE(), GaussianCombo< T >::size(), and GaussianCombo< T >::Y.

{
  GaussianCombo<real_type> gc(2, false);

  // cc-pVDZ for C, the 3D basis
  gc.addGaussian(1.0, 0.5500000);

  REQUIRE(gc.size() == 1);

  real_type r = 1.3;
  real_type f = gc.f(r);

  CHECK(f == Approx(0.361815669819519));

  f = gc.evaluate(r, 1.0 / r);
  CHECK(f == Approx(0.361815669819519));

  real_type df = gc.df(r);
  CHECK(df == Approx(-0.517396407841913));

  gc.evaluateAll(r, 1.0 / r);
  CHECK(gc.Y == Approx(0.361815669819519));
  CHECK(gc.dY == Approx(-0.517396407841913));
  CHECK(gc.d2Y == Approx(0.341879626412464));

  gc.evaluateWithThirdDeriv(r, 1.0 / r);
  CHECK(gc.Y == Approx(0.361815669819519));
  CHECK(gc.dY == Approx(-0.517396407841913));
  CHECK(gc.d2Y == Approx(0.341879626412464));
  CHECK(gc.d3Y == Approx(0.649384231482385));
}

TEST_CASE() [368/537]

qmcplusplus::TEST_CASE	(	"SoA Cartesian Tensor evaluateVGL subset"	,
		""	[numerics]
	)

Definition at line 129 of file test_soa_cartesian_tensor.cpp.

References CHECK(), SoaCartesianTensor< T >::evaluateVGL(), and SoaCartesianTensor< T >::getcXYZ().

{
  SoaCartesianTensor<double> ct(6);

  double x = 1.3;
  double y = 1.2;
  double z = -0.5;
  ct.evaluateVGL(x, y, z);

  const double* XYZ = ct.getcXYZ().data(0);
  const double* gr0 = ct.getcXYZ().data(1);
  const double* gr1 = ct.getcXYZ().data(2);
  const double* gr2 = ct.getcXYZ().data(3);
  const double* lap = ct.getcXYZ().data(4);

  CHECK(XYZ[0] == Approx(0.282094791774));
  CHECK(gr0[0] == Approx(0));
  CHECK(gr1[0] == Approx(0));
  CHECK(gr2[0] == Approx(0));
  CHECK(lap[0] == Approx(0));

  CHECK(XYZ[1] == Approx(0.635183265474));
  CHECK(gr0[1] == Approx(0.488602511903));
  CHECK(gr1[1] == Approx(0));
  CHECK(gr2[1] == Approx(0));
  CHECK(lap[1] == Approx(0));

  CHECK(XYZ[8] == Approx(-0.710156479885));
  CHECK(gr0[8] == Approx(-0.546274215296));
  CHECK(gr1[8] == Approx(0));
  CHECK(gr2[8] == Approx(1.42031295977));
  CHECK(lap[8] == Approx(0));

  CHECK(XYZ[23] == Approx(5.90305249944));
  CHECK(gr0[23] == Approx(13.6224288449));
  CHECK(gr1[23] == Approx(4.9192104162));
  CHECK(gr2[23] == Approx(0));
  CHECK(lap[23] == Approx(20.9575828383));

  CHECK(XYZ[34] == Approx(1.9526074946));
  CHECK(gr0[34] == Approx(1.50200576508));
  CHECK(gr1[34] == Approx(1.62717291217));
  CHECK(gr2[34] == Approx(-7.81042997841));
  CHECK(lap[34] == Approx(15.6208599568));

  CHECK(XYZ[50] == Approx(-9.78910512921));
  CHECK(gr0[50] == Approx(-22.5902426059));
  CHECK(gr1[50] == Approx(-8.15758760768));
  CHECK(gr2[50] == Approx(19.5782102584));
  CHECK(lap[50] == Approx(-34.7542193937));

  CHECK(XYZ[83] == Approx(12.1418905657));
  CHECK(gr0[83] == Approx(18.6798316395));
  CHECK(gr1[83] == Approx(20.2364842761));
  CHECK(gr2[83] == Approx(-48.5675622627));
  CHECK(lap[83] == Approx(128.367962683));
}

TEST_CASE() [369/537]

qmcplusplus::TEST_CASE	(	"Chiesa Force"	,
		""	[hamiltonian]
	)

Definition at line 130 of file test_force.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), check_force_copy(), ParticleSet::create(), ParticleSet::createSK(), ForceChiesaPBCAA::evaluate(), CoulombPBCAA::evaluateWithIonDerivs(), LRCoulombSingleton::EWALD, ForceBase::getForces(), ForceBase::getForcesIonIon(), ParticleSet::getSpeciesSet(), ForceChiesaPBCAA::InitMatrix(), lattice, ForceChiesaPBCAA::makeClone(), ParticleSet::R, REQUIRE(), ParticleSet::resetGroups(), ForceBase::setAddIonIon(), ParticleSet::setName(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(5.0);
  lattice.LR_dim_cutoff = 25;
  lattice.reset();
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::EWALD;

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0] = {0.0, 0.0, 0.0};
  ions.R[1] = {2.0, 0.0, 0.0};
  elec.setName("elec");
  elec.create({2});
  elec.R[0]                   = {0.0, 1.0, 0.0};
  elec.R[1]                   = {0.4, 0.3, 0.0};
  SpeciesSet& tspecies        = elec.getSpeciesSet();
  int upIdx                   = tspecies.addSpecies("u");
  int massIdx                 = tspecies.addAttribute("mass");
  int eChargeIdx              = tspecies.addAttribute("charge");
  tspecies(eChargeIdx, upIdx) = -1.0;
  tspecies(massIdx, upIdx)    = 1.0;

  elec.createSK();

  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();

  ions.resetGroups();

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();


  ForceChiesaPBCAA force(ions, elec);
  force.setAddIonIon(false);
  force.InitMatrix();

  elec.update();
  force.evaluate(elec);
  std::cout << " Force = " << force.getForces() << std::endl;
  std::cout << " Forces_IonIon = " << force.getForcesIonIon() << std::endl;

  // Unvalidated externally
  CHECK(force.getForces()[0][0] == Approx(3.186559306));
  CHECK(force.getForces()[0][1] == Approx(3.352572459));
  CHECK(force.getForces()[0][2] == Approx(0.0));
  CHECK(force.getForcesIonIon()[0][0] == Approx(-0.1478626893));
  CHECK(force.getForcesIonIon()[0][1] == Approx(0.0));
  CHECK(force.getForcesIonIon()[0][2] == Approx(0.0));
  CHECK(force.getForcesIonIon()[1][0] == Approx(0.1478626893));
  CHECK(force.getForcesIonIon()[1][1] == Approx(0.0));
  CHECK(force.getForcesIonIon()[1][2] == Approx(0.0));

  // Let's test CoulombPBCAA and CoulombPBCAB forces, too; Unvalidated externally
  CoulombPBCAA ionForce(ions, false, true, false);
  CHECK(ionForce.getForces()[0][0] == Approx(-0.1478626893));
  CHECK(ionForce.getForces()[1][0] == Approx(0.1478626893));

  CoulombPBCAB elecIonForce(ions, elec, true);
  elecIonForce.evaluate(elec); // Not computed upon construction
  std::cout << " CoulombElecIon = " << elecIonForce.getForces() << std::endl;
  CHECK(elecIonForce.getForces()[0][0] == Approx(3.186558296));
  CHECK(elecIonForce.getForces()[0][1] == Approx(3.352572459));
  CHECK(elecIonForce.getForces()[1][0] == Approx(-0.3950094326));
  CHECK(elecIonForce.getForces()[1][1] == Approx(0.142639218));

  // The following crafty test is supposed to crash if some checks are out of place
  // This imitates an actual simulation, where Nelec ~= Nnuc that would also crash

  // ParticleSet with 3 ions
  ParticleSet ions3(simulation_cell);
  ions3.setName("ion");
  ions3.create({3});
  ions3.R[0]                       = {0, 0, 0};
  ions3.R[1]                       = {1, 1, 1};
  ions3.R[2]                       = {2, 2, 2};
  SpeciesSet& ion3_species         = ions3.getSpeciesSet();
  int p3Idx                        = ion3_species.addSpecies("H");
  int p3ChargeIdx                  = ion3_species.addAttribute("charge");
  ion3_species(p3ChargeIdx, p3Idx) = 1;
  ions3.createSK();
  ions3.resetGroups();

  // Namely, sending in incompatible force arrays to evaluateWithIonDerivs is not
  // supposed to do harm, IF
  // 1) forces are not enabled
  CoulombPBCAA noIonForce(ions3, false, false, false);
  // 2) The species is active
  CoulombPBCAA noElecForce(elec, true, true, false);

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  // Making local copies here in refactoring attempt to disallow modifying
  // ForceBase members directly...
  // Probably fine for a test but if this type of behavior was needed in
  // production code in the future, a different solution would be needed.
  auto noElecForces = noElecForce.getForces();
  noIonForce.evaluateWithIonDerivs(ions3, ions3, psi, noElecForces, noElecForces);
  auto noIonForces = noIonForce.getForces();
  noElecForce.evaluateWithIonDerivs(elec, ions3, psi, noIonForces, noIonForces);

  // It seems a bit silly to test the makeClone method
  // but this class does not use the compiler's copy constructor and
  // there was a bug where the add_ion_ion_ member did not get
  // copied.  Would be nice if there were a better way than inspection
  // to ensure all the members are copied/set up/tested.

  std::unique_ptr<OperatorBase> base_force2 = force.makeClone(elec, psi);
  ForceChiesaPBCAA* force2                  = dynamic_cast<ForceChiesaPBCAA*>(base_force2.get());
  REQUIRE(force2 != nullptr);

  check_force_copy(*force2, force);
}

TEST_CASE() [370/537]

qmcplusplus::TEST_CASE	(	"OutputManager shutoff"	,
		""	[utilities]
	)

Definition at line 131 of file test_output_manager.cpp.

References app_debug, app_error(), app_log(), app_out, app_summary(), debug_out, err_out, init_string_output(), outputManager, REQUIRE(), OutputManagerClass::shutOff(), and summary_out.

{
  init_string_output();

  outputManager.shutOff();

  app_summary() << "test1";
  app_log() << "test2";
  app_error() << "test3";
  app_debug() << "test4";

  REQUIRE(summary_out.str() == "");
  REQUIRE(app_out.str() == "");
  REQUIRE(err_out.str() == "");
  REQUIRE(debug_out.str() == "");
}

TEST_CASE() [371/537]

qmcplusplus::TEST_CASE	(	"J1 spin evaluate derivatives multiparticle Jastrow"	,
		""	[wavefunction]
	)

Definition at line 132 of file test_J1Spin.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSet::G, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, ParticleSet::L, log(), okay, Libxml2Document::parseFromString(), ParticleSet::R, VariableSet::removeInactive(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), VariableSet::size_of_active(), twf, and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0]                  = {-1.0, 0.0, 0.0};
  ions_.R[1]                  = {1.0, 0.0, 0.0};
  SpeciesSet& ispecies        = ions_.getSpeciesSet();
  int BeIdx                   = ispecies.addSpecies("Be");
  int ichargeIdx              = ispecies.addAttribute("charge");
  ispecies(ichargeIdx, BeIdx) = 4.0;

  elec_.setName("e");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({4, 4, 1});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {-0.5, 0.5, 0.5};
  elec_.R[2] = {0.5, -0.5, 0.5};
  elec_.R[3] = {0.5, 0.5, -0.5};
  elec_.R[4] = {-0.5, -0.5, 0.5};
  elec_.R[5] = {0.5, -0.5, -0.5};
  elec_.R[6] = {-0.5, 0.5, -0.5};
  elec_.R[7] = {-0.5, -0.5, -0.5};
  elec_.R[8] = {1.5, 1.5, 1.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int posIdx                 = tspecies.addSpecies("p");
  int massIdx                = tspecies.addAttribute("mass");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;
  tspecies(massIdx, posIdx)  = 1.0;
  tspecies(chargeIdx, upIdx) = -1.0;
  tspecies(massIdx, downIdx) = -1.0;
  tspecies(massIdx, posIdx)  = 1.0;
  // Necessary to set mass
  elec_.resetGroups();

  ions_.update();
  elec_.addTable(elec_);
  elec_.addTable(ions_);
  elec_.update();

  const char* jasxml = R"(<wavefunction name="psi0" target="e">
<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0" spin="yes">
  <correlation speciesA="Be" speciesB="u" cusp="0.0" size="2" rcut="5.0">
    <coefficients id="J1uH" type="Array"> 0.5 0.1 </coefficients>
  </correlation>
  <correlation speciesA="Be" speciesB="d" cusp="0.0" size="2" rcut="5.0">
    <coefficients id="J1dH" type="Array"> 0.5 0.1 </coefficients>
  </correlation>
  <correlation speciesA="Be" speciesB="p" cusp="0.0" size="2" rcut="5.0">
    <coefficients id="J1pH" type="Array"> 0.5 0.1 </coefficients>
  </correlation>
</jastrow>
</wavefunction>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(jasxml);
  REQUIRE(okay);
  xmlNodePtr jas1 = doc.getRoot();
  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(jas1, runtime_options);
  auto& twf(*twf_ptr);
  twf.setMassTerm(elec_);
  auto& twf_component_list = twf.getOrbitals();
  auto cloned_j1spin       = twf_component_list[0]->makeClone(elec_);

  opt_variables_type active;
  twf.checkInVariables(active);
  active.removeInactive();
  int nparam = active.size_of_active();
  REQUIRE(nparam == 6);

  // check logs
  //evaluateLog += into G + L so reset
  elec_.G      = 0.0;
  elec_.L      = 0.0;
  LogValue log = twf_component_list[0]->evaluateLog(elec_, elec_.G, elec_.L);
  LogValue expected_log{-3.58983, 0.0};
  CHECK(log == LogComplexApprox(expected_log));
  //evaluateLog += into G + L so reset
  elec_.G             = 0.0;
  elec_.L             = 0.0;
  LogValue cloned_log = cloned_j1spin->evaluateLog(elec_, elec_.G, elec_.L);
  CHECK(cloned_log == LogComplexApprox(expected_log));

  // check derivatives
  twf.evaluateLog(elec_);
  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  Vector<ValueType> cloned_dlogpsi(nparam);
  Vector<ValueType> cloned_dhpsioverpsi(nparam);

  twf_component_list[0]->evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);
  cloned_j1spin->evaluateDerivatives(elec_, active, cloned_dlogpsi, cloned_dhpsioverpsi);
  // Numbers not validated
  std::vector<ValueType> expected_dlogpsi      = {-2.544, -4.70578, -2.544, -4.70578, -0.055314, -0.770138};
  std::vector<ValueType> expected_dhpsioverpsi = {-2.45001, 0.0794429, -2.45001, 0.0794429, 0.0462761, -0.330801};
  for (int i = 0; i < nparam; i++)
  {
    CHECK(dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(cloned_dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
    CHECK(cloned_dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
  }
}

TEST_CASE() [372/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital GTO He"	,
		""	[wavefunction]
	)

Definition at line 132 of file test_MO.cpp.

References test_He().

{ test_He(false); }

TEST_CASE() [373/537]

qmcplusplus::TEST_CASE	(	"ReadFileBuffer_reopen"	,
		""	[hamiltonian]
	)

Definition at line 132 of file test_ecp.cpp.

References ReadFileBuffer::length, ReadFileBuffer::open_file(), ReadFileBuffer::read_contents(), and REQUIRE().

{
  // Initializing with no Communicate pointer under MPI,
  //   this will read the file on every node.  Should be okay
  //   for testing purposes.
  ReadFileBuffer buf(NULL);
  bool open_okay = buf.open_file("simple.txt");
  REQUIRE(open_okay == true);

  bool read_okay = buf.read_contents();
  REQUIRE(read_okay);
  REQUIRE(buf.length == 14);

  open_okay = buf.open_file("C.BFD.xml");
  REQUIRE(open_okay == true);

  read_okay = buf.read_contents();
  REQUIRE(read_okay);
  REQUIRE(buf.length > 14);
}

TEST_CASE() [374/537]

qmcplusplus::TEST_CASE	(	"fairDivide_even"	,
		""	[utilities]
	)

Definition at line 132 of file test_partition.cpp.

References fairDivide(), and REQUIRE().

{
  auto out = fairDivide(6, 3);
  REQUIRE(out.size() == 3);
  REQUIRE(out[0] == 2);
  REQUIRE(out[1] == 2);
  REQUIRE(out[2] == 2);
}

TEST_CASE() [375/537]

qmcplusplus::TEST_CASE	(	"ParticleSetPool putLattice"	,
		""	[qmcapp]
	)

Definition at line 132 of file test_particle_pool.cpp.

References OHMMS::Controller, doc, Libxml2Document::getRoot(), lattice, okay, Libxml2Document::parseFromString(), ParticleSetPool::readSimulationCellXML(), and REQUIRE().

{
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);

  const char* lattice = R"(<parameter name="lattice"> </parameter>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(lattice);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  pp.readSimulationCellXML(root);
}

TEST_CASE() [376/537]

qmcplusplus::TEST_CASE	(	"PlaneWave SPO from HDF for LiH arb"	,
		""	[wavefunction]
	)

Definition at line 133 of file test_pw.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), OHMMS::Controller, ParticleSet::create(), SPOSetBuilder::createSPOSet(), doc, Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), imag(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, real(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  // LiH
  PtclOnLatticeTraits::ParticleLayout lattice;
  lattice.R = {-3.55, 0.0, 3.55, 0.0, 3.55, 3.55, -3.55, 3.55, 0.0};
  lattice.reset();

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions(*ions_uptr);
  ParticleSet& elec(*elec_uptr);

  ions.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions.create({2});
  ions.R[0] = {0.0, 0.0, 0.0};
  ions.R[1] = {3.55, 3.55, 3.55};
  std::vector<int> agroup(2);
  agroup[0] = 2;
  agroup[1] = 2;
  elec.create(agroup);

  elec.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec.R[0]                    = {0.0, 0.0, 0.0};
  elec.R[1]                    = {0.0, 1.0, 0.0};
  elec.R[2]                    = {0.0, 0.0, 1.0};
  elec.R[3]                    = {0.0, 1.0, 1.0};
  SpeciesSet& tspecies         = elec.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;

  elec.addTable(ions);
  elec.resetGroups();
  elec.update();

  //diamondC_1x1x1
  const char* particles = R"(
<sposet_collection type="PW" href="LiH-arb.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion">
  <sposet name="updet" size="2" spindataset="0">
    <occupation mode="ground"/>
  </sposet>
</sposet_collection>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  xmlNodePtr pw1  = xmlFirstElementChild(root);


  PWOrbitalSetBuilder pw_builder(elec, c, root);
  auto spo = pw_builder.createSPOSet(pw1);
  REQUIRE(spo);

  const int orbSize = spo->getOrbitalSetSize();
  elec.update();
  SPOSet::ValueVector orbs(orbSize);
  spo->evaluateValue(elec, 0, orbs);

  CHECK(std::real(orbs[0]) == Approx(-14.3744302974));

#if 0
  // Dump values of the orbitals
  int basisSize= spo->getBasisSetSize();
  printf("orb size = %d basis set size = %d\n",orbSize, basisSize);

  elec.R[1][1] = 0.0;
  double step = 3.55/10;
  FILE *fspo = fopen("spo.dat", "w");
  for (int ix = 0; ix < 10; ix++) {
    for (int iy = 0; iy < 10; iy++) {
      for (int iz = 0; iz < 10; iz++) {
        double x = step*ix;
        double y = step*iy;
        double z = step*iz;
        elec.R[0] = {x, y, z};
        elec.update();
        SPOSet::ValueVector orbs(orbSize);
        spo->evaluateValue(elec, 0, orbs);
        fprintf(fspo, "%g %g %g",x,y,z);
        for (int j = 0; j < orbSize; j++) {
#ifdef QMC_COMPLEX
          fprintf(fspo, " %g,%g ",orbs[j].real(),orbs[j].imag());
#else
          fprintf(fspo, " %g ",orbs[j]);
#endif
        }
        fprintf(fspo, "\n");
      }
    }
  }
  fclose(fspo);
#endif
}

TEST_CASE() [377/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital Numerical He"	,
		""	[wavefunction]
	)

Definition at line 134 of file test_MO.cpp.

References test_He().

{ test_He(true); }

TEST_CASE() [378/537]

qmcplusplus::TEST_CASE	(	"DiracMatrixComputeCUDA_complex_determinants_against_legacy"	,
		""	[wavefunction][fermion]
	)

Definition at line 134 of file test_DiracMatrixComputeCUDA.cpp.

References check_matrix_result, CHECKED_ELSE(), checkMatrix(), DiracMatrix< T_FP >::invert_transpose(), log_values(), qmcplusplus::testing::makeRngSpdMatrix(), DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), n, queue, and Matrix< T, Alloc >::resize().

{
  int n = 64;
  compute::Queue<PlatformKind::CUDA> queue;

  DiracMatrixComputeCUDA<std::complex<double>> dmcc;

  Matrix<std::complex<double>> mat_spd;
  mat_spd.resize(n, n);
  testing::MakeRngSpdMatrix<std::complex<double>> makeRngSpdMatrix;
  makeRngSpdMatrix(mat_spd);
  // You would hope you could do this
  // OffloadPinnedMatrix<double> mat_a(mat_spd);
  // But you can't
  OffloadPinnedMatrix<std::complex<double>> mat_a(n, n);
  for (int i = 0; i < n; ++i)
    for (int j = 0; j < n; ++j)
      mat_a(i, j) = mat_spd(i, j);

  Matrix<std::complex<double>> mat_spd2;
  mat_spd2.resize(n, n);
  makeRngSpdMatrix(mat_spd2);
  // You would hope you could do this
  // OffloadPinnedMatrix<double> mat_a(mat_spd);
  // But you can't
  OffloadPinnedMatrix<std::complex<double>> mat_a2(n, n);
  for (int i = 0; i < n; ++i)
    for (int j = 0; j < n; ++j)
      mat_a2(i, j) = mat_spd2(i, j);

  OffloadPinnedVector<std::complex<double>> log_values;
  log_values.resize(2);
  OffloadPinnedMatrix<std::complex<double>> inv_mat_a;
  inv_mat_a.resize(n, n);
  OffloadPinnedMatrix<std::complex<double>> inv_mat_a2;
  inv_mat_a2.resize(n, n);

  RefVector<const OffloadPinnedMatrix<std::complex<double>>> a_mats{mat_a, mat_a2};
  RefVector<OffloadPinnedMatrix<std::complex<double>>> inv_a_mats{inv_mat_a, inv_mat_a2};

  dmcc.mw_invertTranspose(queue, a_mats, inv_a_mats, log_values);

  DiracMatrix<std::complex<double>> dmat;
  Matrix<std::complex<double>> inv_mat_test(n, n);
  std::complex<double> det_log_value;
  dmat.invert_transpose(mat_spd, inv_mat_test, det_log_value);

  auto check_matrix_result = checkMatrix(inv_mat_a, inv_mat_test);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  dmat.invert_transpose(mat_spd2, inv_mat_test, det_log_value);
  check_matrix_result = checkMatrix(inv_mat_a2, inv_mat_test);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [379/537]

qmcplusplus::TEST_CASE	(	"DiracMatrix_inverse_matching_2"	,
		""	[wavefunction][fermion]
	)

Definition at line 137 of file test_DiracMatrix.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), DiracMatrix< T_FP >::invert_transpose(), lu, lu_mat(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), qmcplusplus::simd::transpose(), and Xgetrf().

{
  DiracMatrix<double> dm;

  Matrix<double> a, a_T, a_inv;
  LogValue log_value;
  a.resize(4, 4);
  a_T.resize(4, 4);
  a_inv.resize(4, 4);

  a(0, 0) = 6;
  a(0, 1) = 2;
  a(0, 2) = 8;
  a(0, 3) = 3;
  a(1, 0) = 5;
  a(1, 1) = 2;
  a(1, 2) = 2;
  a(1, 3) = 8;
  a(2, 0) = 7;
  a(2, 1) = 5;
  a(2, 2) = 6;
  a(2, 3) = 6;
  a(3, 0) = 5;
  a(3, 1) = 4;
  a(3, 2) = 4;
  a(3, 3) = 8;

  // lets check Xgetrf against the cuBLAS batched

  simd::transpose(a.data(), a.rows(), a.cols(), a_T.data(), a_T.rows(), a_T.cols());
  int pivot[4]{-1, -1, -1, -1};
  int status = Xgetrf(a_T.rows(), a_T.cols(), a_T.data(), a_T.cols(), pivot);
  std::vector<double> lu{7.0,
                         0.8571428571428571,
                         0.7142857142857142,
                         0.7142857142857142,
                         5.0,
                         -2.2857142857142856,
                         0.6874999999999998,
                         -0.18750000000000022,
                         6.0,
                         2.8571428571428577,
                         -4.249999999999999,
                         -0.05882352941176502,
                         6.0,
                         -2.1428571428571423,
                         5.1875,
                         3.617647058823531};

  Matrix<double> lu_mat(lu.data(), 4, 4);
  auto check_matrix_result = checkMatrix(lu_mat, a_T);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  dm.invert_transpose(a, a_inv, log_value);
  CHECK(log_value == LogComplexApprox(std::complex<double>{5.50533, 6.28319}));

  Matrix<std::complex<double>> inv_M;
  inv_M.resize(4, 4);
  inv_M(0, 0) = -0.0650406504065041;
  inv_M(0, 1) = -0.2113821138211382;
  inv_M(0, 2) = 0.2113821138211382;
  inv_M(0, 3) = 0.04065040650406502;
  inv_M(1, 0) = 0.3739837398373983;

  inv_M(1, 1) = -0.28455284552845533;
  inv_M(1, 2) = -0.21544715447154467;
  inv_M(1, 3) = 0.016260162601626094;
  inv_M(2, 0) = 0.3902439024390243;
  inv_M(2, 1) = 0.2682926829268292;
  inv_M(2, 2) = -0.2682926829268292;
  inv_M(2, 3) = -0.24390243902439013;
  inv_M(3, 0) = -0.6422764227642275;
  inv_M(3, 1) = 0.1626016260162603;
  inv_M(3, 2) = 0.33739837398373973;
  inv_M(3, 3) = 0.2764227642276421;

  check_matrix_result = checkMatrix(inv_M, a_inv);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [380/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald2D honeycomb"	,
		""	[hamiltonian]
	)

Definition at line 137 of file test_ewald2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), dot(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::setName(), sqrt(), LRCoulombSingleton::STRICT2D, LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::STRICT2D;
  const double vmad_hon = -1.510964233;
  const double alat = std::sqrt(2.0*M_PI/std::sqrt(3));

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.ndim = 2;
  lattice.R = 0.0;
  lattice.R(0, 0) = alat;
  lattice.R(1, 0) = -1.0/2*alat;
  lattice.R(1, 1) = std::sqrt(3)/2*alat;
  lattice.R(2, 2) = 2*alat;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  const int npart = 2;
  elec.create({npart});
  // initialize fractional coordinates
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {2./3, 1./3, 0.0};
  // convert to Cartesian coordinates
  for (int i=0;i<npart;i++)
    elec.R[i] = dot(elec.R[i], lattice.R);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.addTable(elec); // !!!! crucial with more than 1 particle
  elec.update();

  CoulombPBCAA caa = CoulombPBCAA(elec, true, false, false);

  double val = caa.evaluate(elec);
  CHECK(val/npart == Approx(vmad_hon));
}

TEST_CASE() [381/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerNew adhoc addVector operator"	,
		""	[estimators]
	)

Definition at line 137 of file test_EstimatorManagerNew.cpp.

References REQUIRE().

{
  int num_scalars = 3;
  std::vector<double> vec_a{1.0, 2.0, 3.0};
  std::vector<double> vec_b{2.0, 3.0, 4.0};
  std::vector<std::vector<double>> est{vec_a, vec_b};
  auto addVectors = [](const auto& vec_a, const auto& vec_b) {
    std::vector<ScalarEstimatorBase::RealType> result_vector(vec_a.size(), 0.0);
    for (int i = 0; i < vec_a.size(); ++i)
      result_vector[i] = vec_a[i] + vec_b[i];
    return result_vector;
  };

  std::vector<double> reduced_scalars(num_scalars);
  reduced_scalars = std::accumulate(est.begin(), est.end(), std::vector<double>(num_scalars, 0.0), addVectors);
  std::vector<double> correct{3.0, 5.0, 7.0};
  REQUIRE(reduced_scalars == correct);
}

TEST_CASE() [382/537]

qmcplusplus::TEST_CASE	(	"QMCDriverFactory create DMC driver"	,
		""	[qmcapp]
	)

Definition at line 138 of file test_QMCDriverFactory.cpp.

References CHECK(), comm, OHMMS::Controller, qmcplusplus::testing::createDriver(), DMC, doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), QMCDriverFactory::DriverAssemblyState::new_run_type, node, okay, Libxml2Document::parseFromString(), QMCDriverFactory::readSection(), REQUIRE(), test_project, qmcplusplus::testing::valid_dmc_input_dmc_index, and qmcplusplus::testing::valid_dmc_input_sections.

{
  using namespace testing;
  Communicate* comm;
  comm = OHMMS::Controller;

  ProjectData test_project;
  QMCDriverFactory driver_factory(test_project);

  Libxml2Document doc;
  bool okay = doc.parseFromString(valid_dmc_input_sections[valid_dmc_input_dmc_index]);
  REQUIRE(okay);
  xmlNodePtr node                           = doc.getRoot();
  QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(node);
  REQUIRE(das.new_run_type == QMCRunType::DMC);

  auto qmc_driver = testing::createDriver(test_project.getRuntimeOptions(), comm, driver_factory, node, das);

  REQUIRE(qmc_driver != nullptr);
  REQUIRE_THROWS(dynamic_cast<DMCBatched&>(*qmc_driver));
  REQUIRE_NOTHROW(dynamic_cast<DMC&>(*qmc_driver));
  CHECK(qmc_driver->getEngineName() == "DMC");
}

TEST_CASE() [383/537]

qmcplusplus::TEST_CASE	(	"getwords"	,
		""	[utilities]
	)

Definition at line 138 of file test_parser.cpp.

References getwords(), and REQUIRE().

{
  ParseCaseVector_t tlist = {
      // Input string, list of expected tokens, extra  split characters
      {"one\n", {"one"}},
      {"one,two\n", {"one", "two"}},
      {"one|two\n", {"one|two"}},
      {"a|b\n", {"a", "b"}, "|"},
  };

  for (auto& tc : tlist)
  {
    SECTION(string("Parsing input: ") + tc.input)
    {
      vector<string> outlist;
      std::istringstream input(tc.input);
      int num = getwords(outlist, input, 0, tc.extra_split);
      REQUIRE(num == tc.output.size());
      REQUIRE(outlist.size() == tc.output.size());
      for (int i = 0; i < tc.output.size(); i++)
      {
        REQUIRE(outlist[i] == tc.output[i]);
      }
    }
  }
}

TEST_CASE() [384/537]

qmcplusplus::TEST_CASE	(	"MCPopulation::redistributeWalkers"	,
		""	[particle][population]
	)

Definition at line 139 of file test_MCPopulation.cpp.

References comm, OHMMS::Controller, MCPopulation::createWalkers(), hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), particle_pool, Communicate::rank(), REQUIRE(), qmcplusplus::hdf::walkers, and wavefunction_pool.

{
  using namespace testing;

  RuntimeOptions runtime_options;
  Communicate* comm = OHMMS::Controller;

  auto particle_pool     = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool = MinimalWaveFunctionPool::make_diamondC_1x1x1(runtime_options, comm, particle_pool);
  auto hamiltonian_pool  = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);
  WalkerConfigurations walker_confs;
  MCPopulation population(1, comm->rank(), particle_pool.getParticleSet("e"), wavefunction_pool.getPrimary(),
                          hamiltonian_pool.getPrimary());

  population.createWalkers(8, walker_confs);
  REQUIRE(population.get_walkers().size() == 8);

  std::vector<std::unique_ptr<WalkerConsumer>> walker_consumers(2);
  std::for_each(walker_consumers.begin(), walker_consumers.end(),
                [](std::unique_ptr<WalkerConsumer>& wc) { wc.reset(new WalkerConsumer()); });
  population.redistributeWalkers(walker_consumers);

  REQUIRE((*walker_consumers[0]).walkers.size() == 4);

  std::vector<std::unique_ptr<WalkerConsumer>> walker_consumers_incommensurate(3);
  std::for_each(walker_consumers_incommensurate.begin(), walker_consumers_incommensurate.end(),
                [](std::unique_ptr<WalkerConsumer>& wc) { wc.reset(new WalkerConsumer()); });

  population.redistributeWalkers(walker_consumers_incommensurate);
  REQUIRE((*walker_consumers_incommensurate[0]).walkers.size() == 3);
  REQUIRE((*walker_consumers_incommensurate[2]).walkers.size() == 2);
}

TEST_CASE() [385/537]

qmcplusplus::TEST_CASE	(	"DiracDeterminant_first"	,
		""	[wavefunction][fermion]
	)

Definition at line 142 of file test_DiracDeterminant.cpp.

References ACCEL, and HOST.

{
  test_DiracDeterminant_first<DiracDeterminant<>>(DetMatInvertor::HOST);
  test_DiracDeterminant_first<DiracDeterminant<>>(DetMatInvertor::ACCEL);
#if defined(ENABLE_CUDA)
  test_DiracDeterminant_first<DiracDeterminant<DelayedUpdateCUDA<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::HOST);
  test_DiracDeterminant_first<DiracDeterminant<DelayedUpdateCUDA<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::ACCEL);
#elif defined(ENABLE_SYCL)
  test_DiracDeterminant_first<DiracDeterminant<DelayedUpdateSYCL<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::HOST);
#endif
}

TEST_CASE() [386/537]

qmcplusplus::TEST_CASE	(	"read_dynamic_spin_eset_xml"	,
		""	[particle_io][xml]
	)

Definition at line 142 of file test_xml_io.cpp.

References CHECK(), doc, OhmmsElementBase::getName(), Libxml2Document::getRoot(), ParticleSet::groups(), okay, Libxml2Document::parseFromString(), ParticleSet::R, XMLParticleParser::readXML(), REQUIRE(), Vector< T, Alloc >::size(), and ParticleSet::spins.

{
  const char* particles = R"(<tmp>
<particleset name="e">
  <group name="e" size="3">
    <parameter name="charge">-1</parameter>
    <attrib name="position" datatype="posArray">
      -0.28   0.0225     -2.709
      -1.28   1.0225     -1.709
      -2.28   2.0225     -0.709
    </attrib>
    <attrib name="spins" datatype="scalarArray">
      1.0
      0.2
      3.0
    </attrib>
  </group>
</particleset>
</tmp>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr part1 = xmlFirstElementChild(root);

  const SimulationCell simulation_cell;
  ParticleSet electrons(simulation_cell);

  XMLParticleParser parse_electrons(electrons);
  parse_electrons.readXML(part1);

  REQUIRE(electrons.groups() == 1);

  REQUIRE(electrons.R.size() == 3);

  CHECK(electrons.R[0][0] == Approx(-0.28));
  CHECK(electrons.R[0][1] == Approx(0.0225));
  CHECK(electrons.R[0][2] == Approx(-2.709));

  CHECK(electrons.R[1][0] == Approx(-1.28));
  CHECK(electrons.R[1][1] == Approx(1.0225));
  CHECK(electrons.R[1][2] == Approx(-1.709));

  CHECK(electrons.R[2][0] == Approx(-2.28));
  CHECK(electrons.R[2][1] == Approx(2.0225));
  CHECK(electrons.R[2][2] == Approx(-0.709));

  CHECK(electrons.spins[0] == Approx(1.0));
  CHECK(electrons.spins[1] == Approx(0.2));
  CHECK(electrons.spins[2] == Approx(3.0));

  REQUIRE(electrons.getName() == "e");
}

TEST_CASE() [387/537]

qmcplusplus::TEST_CASE	(	"EstimatorManagerInput::MergeConstructor"	,
		""	[estimators]
	)

Definition at line 143 of file test_EstimatorManagerInput.cpp.

References CHECK(), qmcplusplus::testing::createEstimatorManagerNewGlobalInputXML(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), estimators_doc, and Libxml2Document::getRoot().

{
  using namespace testing;
  Libxml2Document estimators_doc        = createEstimatorManagerNewInputXML();
  Libxml2Document global_estimators_doc = createEstimatorManagerNewGlobalInputXML();
  EstimatorManagerInput emi_global(global_estimators_doc.getRoot());
  EstimatorManagerInput emi_local(estimators_doc.getRoot());
  EstimatorManagerInput emi_merged{emi_global, emi_local};

  CHECK(emi_merged.get_estimator_inputs().size() == 2);
  CHECK(emi_merged.get_scalar_estimator_inputs().size() == 6);
}

TEST_CASE() [388/537]

qmcplusplus::TEST_CASE	(	"SpaceGrid::CYLINDRICAL"	,
		""	[estimators]
	)

Definition at line 144 of file test_NESpaceGrid.cpp.

References CHECK(), comm, OHMMS::Controller, OHMMS_DIM, SpaceGridEnv< VALID >::ref_points_, and SpaceGridEnv< VALID >::sgi_.

{
  using Input = testing::ValidSpaceGridInput;
  Communicate* comm;
  comm = OHMMS::Controller;

  testing::SpaceGridEnv<Input::valid::CYLINDRICAL> sge(comm);

  // EnergyDensityEstimator gets this from an enum giving indexes into each offset of SOA buffer.
  // It is a smell.
  NESpaceGrid<Real> space_grid(*(sge.sgi_), sge.ref_points_->get_points(), 1, false);

  using NES         = testing::NESpaceGridTests<double>;
  auto buffer_start = NES::getBufferStart(space_grid);
  auto buffer_end   = NES::getBufferEnd(space_grid);
  space_grid.write_description(std::cout, std::string(""));
  auto& sgi = *(sge.sgi_);
  auto& agr = sgi.get_axis_grids();
  for (int id = 0; id < OHMMS_DIM; ++id)
    CHECK(NES::getOdu(space_grid)[id] == agr[id].odu);
}

TEST_CASE() [389/537]

qmcplusplus::TEST_CASE	(	"ompBLAS gemm"	,
		""	[OMP]
	)

Definition at line 146 of file test_ompBLAS.cpp.

References qmcplusplus::Units::energy::K, and qmcplusplus::Units::force::N.

{
  const int M = 37;
  const int N = 71;
  const int K = 23;

  // Non-batched test
  std::cout << "Testing NN gemm" << std::endl;
  test_gemm<float>(M, N, K, 'N', 'N');
  test_gemm<double>(M, N, K, 'N', 'N');
#if defined(QMC_COMPLEX)
  test_gemm<std::complex<float>>(N, M, K, 'N', 'N');
  test_gemm<std::complex<double>>(N, M, K, 'N', 'N');
#endif
  std::cout << "Testing NT gemm" << std::endl;
  test_gemm<float>(M, N, K, 'N', 'T');
  test_gemm<double>(M, N, K, 'N', 'T');
#if defined(QMC_COMPLEX)
  test_gemm<std::complex<float>>(N, M, K, 'N', 'T');
  test_gemm<std::complex<double>>(N, M, K, 'N', 'T');
#endif
  std::cout << "Testing TN gemm" << std::endl;
  test_gemm<float>(M, N, K, 'T', 'N');
  test_gemm<double>(M, N, K, 'T', 'N');
#if defined(QMC_COMPLEX)
  test_gemm<std::complex<float>>(N, M, K, 'T', 'N');
  test_gemm<std::complex<double>>(N, M, K, 'T', 'N');
#endif
  std::cout << "Testing TT gemm" << std::endl;
  test_gemm<float>(M, N, K, 'T', 'T');
  test_gemm<double>(M, N, K, 'T', 'T');
#if defined(QMC_COMPLEX)
  test_gemm<std::complex<float>>(N, M, K, 'T', 'T');
  test_gemm<std::complex<double>>(N, M, K, 'T', 'T');
#endif
}

TEST_CASE() [390/537]

qmcplusplus::TEST_CASE	(	"TwoBodyJastrow variables fail"	,
		""	[wavefunction]
	)

Definition at line 149 of file test_J2_derivatives.cpp.

References TwoBodyJastrow< FT >::addFunc(), CHECK(), TwoBodyJastrow< FT >::checkOutVariables(), TwoBodyJastrow< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivativesWF(), get_two_species_particleset(), TwoBodyJastrow< FT >::getComponentOffset(), VariableSet::insertFrom(), VariableSet::resetIndex(), and VariableSet::size_of_active().

{
  const SimulationCell simulation_cell;
  ParticleSet elec = get_two_species_particleset(simulation_cell);

  TwoBodyJastrow<FakeJasFunctor> jorb("J2_fake", elec, false);

  auto j2a_uptr = std::make_unique<FakeJasFunctor>("test_fake_a");
  auto& j2a     = *j2a_uptr;
  j2a.myVars.insert("opt1", 1.0);
  // update num_active_vars
  j2a.myVars.resetIndex();
  jorb.addFunc(0, 0, std::move(j2a_uptr));

  auto j2b_uptr = std::make_unique<FakeJasFunctor>("test_fake_b");
  auto& j2b     = *j2b_uptr;
  j2b.myVars.insert("opt2", 2.0);
  // update num_active_vars
  j2b.myVars.resetIndex();
  jorb.addFunc(0, 1, std::move(j2b_uptr));

  opt_variables_type global_active;
  global_active.insertFrom(j2b.myVars);
  global_active.resetIndex();


  jorb.checkOutVariables(global_active);

  CHECK(global_active.size_of_active() == 1);
  // Not optimizing the parameter in this Jastrow factor, indicated by first index is -1
  auto o1 = jorb.getComponentOffset(0);
  CHECK(o1.first == -1);

  // Offset into set of active variables (global_active)
  auto o2 = jorb.getComponentOffset(1);
  CHECK(o2.first == 0);
  CHECK(o2.second == 1);

  auto o3 = jorb.getComponentOffset(2);
  CHECK(o3.first == 0);
  CHECK(o3.second == 1);

  auto o4 = jorb.getComponentOffset(3);
  CHECK(o4.first == -1);

  using ValueType = QMCTraits::ValueType;

  // Check derivative indexing
  int num_vars = 1;
  j2b.derivs_.resize(num_vars);
  // Elements are d/dp_i u(r), d/dp_i du/dr,  d/dp_i d2u/dr2
  j2b.derivs_[0] = {0.5, 1.3, 2.4};
  Vector<ValueType> dlogpsi(num_vars);
  jorb.evaluateDerivativesWF(elec, global_active, dlogpsi);

  CHECK(dlogpsi[0] == ValueApprox(-2.0)); // 4 * derivs_[0][0]

  Vector<ValueType> dlogpsi2(num_vars);
  Vector<ValueType> dhpsioverpsi(num_vars);

  jorb.evaluateDerivatives(elec, global_active, dlogpsi2, dhpsioverpsi);
  CHECK(dlogpsi2[0] == ValueApprox(-2.0));
}

TEST_CASE() [391/537]

qmcplusplus::TEST_CASE	(	"test_timer_nested_profile"	,
		""	[utilities]
	)

Definition at line 150 of file test_timer.cpp.

References CHECK(), TimerManager< TIMER >::collate_flat_profile(), TimerManager< TIMER >::collate_stack_profile(), convert_to_ns(), convert_to_s(), TimerManager< TIMER >::createTimer(), TimerManager< TIMER >::FlatProfileData::nameList, TimerManager< TIMER >::StackProfileData::nameList, REQUIRE(), qmcplusplus::Units::time::s, TimerManager< TIMER >::set_timer_threshold(), TimerType< CLOCK >::start(), TimerType< CLOCK >::stop(), TimerManager< TIMER >::StackProfileData::timeExclList, TimerManager< TIMER >::FlatProfileData::timeList, TimerManager< TIMER >::StackProfileData::timeList, and timer_level_fine.

{
  FakeTimerManager tm;
  tm.set_timer_threshold(timer_level_fine);
  FakeTimer* t1 = tm.createTimer("timer1");
  FakeTimer* t2 = tm.createTimer("timer2");

  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.1s);
  t1->start();
  t2->start();
  t2->stop();
  t1->stop();

  FakeTimerManager::FlatProfileData p;
  tm.collate_flat_profile(NULL, p);

#ifdef ENABLE_TIMERS
  REQUIRE(p.nameList.size() == 2);
  int idx1 = p.nameList.at("timer1");
  int idx2 = p.nameList.at("timer2");
  REQUIRE(p.timeList.size() == 2);
  CHECK(p.timeList[idx1] == Approx(3 * convert_to_s(FakeChronoClock::fake_chrono_clock_increment)));
  CHECK(p.timeList[idx2] == Approx(convert_to_s(FakeChronoClock::fake_chrono_clock_increment)));
#endif

  FakeTimerManager::StackProfileData p2;
  tm.collate_stack_profile(NULL, p2);

#ifdef ENABLE_TIMERS
  REQUIRE(p2.nameList.size() == 2);
  idx1 = p2.nameList.at("timer1");
  idx2 = p2.nameList.at("timer1/timer2");
  REQUIRE(p2.timeList.size() == 2);
  REQUIRE(p2.timeExclList.size() == 2);
  CHECK(p2.timeList[idx1] == Approx(convert_to_s(3 * FakeChronoClock::fake_chrono_clock_increment)));
  CHECK(p2.timeList[idx2] == Approx(convert_to_s(FakeChronoClock::fake_chrono_clock_increment)));

  // Time in t1 minus time inside t2
  CHECK(p2.timeExclList[idx1] == Approx(2 * convert_to_s(FakeChronoClock::fake_chrono_clock_increment)));
  CHECK(p2.timeExclList[idx2] == Approx(convert_to_s(FakeChronoClock::fake_chrono_clock_increment)));
#endif
}

TEST_CASE() [392/537]

qmcplusplus::TEST_CASE	(	"QMCDriverNew test driver operations"	,
		""	[drivers]
	)

Definition at line 150 of file test_QMCDriverNew.cpp.

References ProjectData::BATCH, CHECK(), comm, QMCDriverNew::computeLogGreensFunction(), OHMMS::Controller, doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), hamiltonian_pool, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), node, okay, outputManager, Libxml2Document::parseFromString(), particle_pool, OutputManagerClass::pause(), POS, POS_SPIN, Communicate::rank(), QMCDriverInput::readXML(), REQUIRE(), OutputManagerClass::resume(), QMCDriverNew::scaleBySqrtTau(), Communicate::size(), test_project, QMCDriverNewTestWrapper::testDetermineStepsPerBlock(), QMCDriverNewTestWrapper::testMeasureImbalance(), qmcplusplus::testing::valid_vmc_input_sections, qmcplusplus::testing::valid_vmc_input_vmc_tiny_index, and wavefunction_pool.

{
  using namespace testing;
  Concurrency::OverrideMaxCapacity<> override(8);
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;
  outputManager.pause();

  Libxml2Document doc;
  bool okay = doc.parseFromString(valid_vmc_input_sections[valid_vmc_input_vmc_tiny_index]);
  REQUIRE(okay);
  xmlNodePtr node = doc.getRoot();

  QMCDriverInput qmcdriver_input;
  qmcdriver_input.readXML(node);
  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);

  auto hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool);
  WalkerConfigurations walker_confs;
  QMCDriverNewTestWrapper qmcdriver(test_project, std::move(qmcdriver_input), walker_confs,
                                    MCPopulation(comm->size(), comm->rank(), particle_pool.getParticleSet("e"),
                                                 wavefunction_pool.getPrimary(), hamiltonian_pool.getPrimary()),
                                    comm);


  auto tau       = 1.0;
  auto invmass   = 0.2;
  auto spin_mass = 0.5;
  {
    TauParams<QMCTraits::RealType, CoordsType::POS> taus(tau, invmass, spin_mass);
    constexpr auto mct = CoordsType::POS;
    auto mc_coords     = MCCoords<mct>(3);
    QMCTraits::PosType p1({0.1, 0.2, 0.3});
    QMCTraits::PosType p2({0.4, 0.5, 0.6});
    QMCTraits::PosType p3({0.7, 0.8, 0.9});
    mc_coords.positions = {p1, p2, p3};

    auto deltas = mc_coords;
    QMCDriverNew::scaleBySqrtTau(taus, deltas);
    mc_coords += deltas;
    CHECK(Approx(mc_coords.positions[0][0]) == 0.14472135955);
    CHECK(Approx(mc_coords.positions[0][1]) == 0.28944271910);
    CHECK(Approx(mc_coords.positions[0][2]) == 0.43416407865);
    CHECK(Approx(mc_coords.positions[1][0]) == 0.57888543820);
    CHECK(Approx(mc_coords.positions[1][1]) == 0.72360679775);
    CHECK(Approx(mc_coords.positions[1][2]) == 0.86832815730);
    CHECK(Approx(mc_coords.positions[2][0]) == 1.01304951685);
    CHECK(Approx(mc_coords.positions[2][1]) == 1.15777087640);
    CHECK(Approx(mc_coords.positions[2][2]) == 1.30249223595);

    std::vector<QMCTraits::RealType> loggf(3), loggb(3);

    qmcdriver.computeLogGreensFunction(deltas, taus, loggf);
    CHECK(Approx(loggf[0]) == -0.07);
    CHECK(Approx(loggf[1]) == -0.385);
    CHECK(Approx(loggf[2]) == -0.97);

    qmcdriver.computeLogGreensFunction(mc_coords, taus, loggb);
    CHECK(Approx(loggb[0]) == -0.733049516850);
    CHECK(Approx(loggb[1]) == -4.031772342675);
    CHECK(Approx(loggb[2]) == -10.15797187635);
  }

  {
    TauParams<QMCTraits::RealType, CoordsType::POS_SPIN> taus(tau, invmass, spin_mass);
    constexpr auto mct = CoordsType::POS_SPIN;
    auto mc_coords     = MCCoords<mct>(3);
    QMCTraits::PosType p1({-0.1, -0.2, -0.3});
    QMCTraits::PosType p2({-0.4, -0.5, -0.6});
    QMCTraits::PosType p3({-0.7, -0.8, -0.9});
    mc_coords.positions = {p1, p2, p3};
    mc_coords.spins     = {0.1, 0.2, 0.3};

    auto deltas = mc_coords;
    QMCDriverNew::scaleBySqrtTau(taus, deltas);
    mc_coords += deltas;
    CHECK(Approx(mc_coords.positions[0][0]) == -0.14472135955);
    CHECK(Approx(mc_coords.positions[0][1]) == -0.28944271910);
    CHECK(Approx(mc_coords.positions[0][2]) == -0.43416407865);
    CHECK(Approx(mc_coords.positions[1][0]) == -0.57888543820);
    CHECK(Approx(mc_coords.positions[1][1]) == -0.72360679775);
    CHECK(Approx(mc_coords.positions[1][2]) == -0.86832815730);
    CHECK(Approx(mc_coords.positions[2][0]) == -1.01304951685);
    CHECK(Approx(mc_coords.positions[2][1]) == -1.15777087640);
    CHECK(Approx(mc_coords.positions[2][2]) == -1.30249223595);

    CHECK(Approx(mc_coords.spins[0]) == 0.163245553203);
    CHECK(Approx(mc_coords.spins[1]) == 0.326491106407);
    CHECK(Approx(mc_coords.spins[2]) == 0.489736659610);

    std::vector<QMCTraits::RealType> loggf(3), loggb(3);

    qmcdriver.computeLogGreensFunction(deltas, taus, loggf);
    CHECK(Approx(loggf[0]) == -0.075);
    CHECK(Approx(loggf[1]) == -0.405);
    CHECK(Approx(loggf[2]) == -1.015);

    qmcdriver.computeLogGreensFunction(mc_coords, taus, loggb);
    CHECK(Approx(loggb[0]) == -0.766360905151);
    CHECK(Approx(loggb[1]) == -4.165017895878);
    CHECK(Approx(loggb[2]) == -10.457774371057);
  }

  {
    outputManager.resume();
    qmcdriver.testMeasureImbalance();
    outputManager.pause();
  }

  qmcdriver.testDetermineStepsPerBlock();
}

TEST_CASE() [393/537]

qmcplusplus::TEST_CASE	(	"ProjectData::TestIsComplex"	,
		""	[ohmmsapp]
	)

Definition at line 153 of file test_project_data.cpp.

References ProjectData::isComplex(), and REQUIRE().

{
  ProjectData proj;
#ifdef QMC_COMPLEX
  REQUIRE(proj.isComplex());
#else
  REQUIRE(!proj.isComplex());
#endif
}

TEST_CASE() [394/537]

qmcplusplus::TEST_CASE	(	"SlaterDet mw_ APIs"	,
		""	[wavefunction]
	)

Definition at line 153 of file test_SlaterDet.cpp.

References CHECK(), comm, OHMMS::Controller, SlaterDet::createResource(), MinimalParticlePool::make_O2_spinor(), SlaterDet::mw_evalGrad(), SlaterDet::mw_evalGradWithSpin(), SlaterDet::mw_ratioGrad(), SlaterDet::mw_ratioGradWithSpin(), and particle_pool.

{
  Communicate* comm = OHMMS::Controller;

  auto particle_pool = MinimalParticlePool::make_O2_spinor(comm);
  auto& elec0        = *(particle_pool).getParticleSet("e");
  auto& elec1        = *(particle_pool).getParticleSet("e");
  RefVectorWithLeader<ParticleSet> p_list(elec0, {elec0, elec1});

  std::unique_ptr<ConstantSPOSet> spo_ptr0 = std::make_unique<ConstantSPOSet>("dummySPO", 3, 3);
  std::unique_ptr<ConstantSPOSet> spo_ptr1 = std::make_unique<ConstantSPOSet>("dummySPO", 3, 3);
  //Right now, DiracDeterminantBatched has mw_ WithSpin APIs but DiracDeterminant does not.
  //We want to add a test to make sure Slater determinant chooses the mw_ implementation if it has it.

  // First, do without mw_ APIs
  {
    std::unique_ptr<DiracDeterminantBase> det_ptr0 =
        std::make_unique<DummyDiracDetWithoutMW>("dummy", std::move(spo_ptr0), 0, 12);
    std::unique_ptr<DiracDeterminantBase> det_ptr1 =
        std::make_unique<DummyDiracDetWithoutMW>("dummy", std::move(spo_ptr1), 0, 12);

    std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets0;
    dirac_dets0.push_back(std::move(det_ptr0));
    std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets1;
    dirac_dets1.push_back(std::move(det_ptr1));

    SlaterDet slaterdet0(elec0, std::move(dirac_dets0));
    SlaterDet slaterdet1(elec0, std::move(dirac_dets1));

    RefVectorWithLeader<WaveFunctionComponent> sd_list(slaterdet0, {slaterdet0, slaterdet1});
    ResourceCollection sd_res("test_sd_res");
    slaterdet0.createResource(sd_res);
    ResourceCollectionTeamLock<WaveFunctionComponent> mw_sd_lock(sd_res, sd_list);

    std::vector<SPOSet::GradType> grads(2);
    std::vector<WaveFunctionComponent::PsiValue> ratios(2);
    std::vector<SPOSet::ComplexType> spingrads(2);
    slaterdet0.mw_evalGrad(sd_list, p_list, 0, grads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(123.));
      CHECK(grad[1] == ValueApprox(456.));
      CHECK(grad[2] == ValueApprox(789.));
    }

    slaterdet0.mw_evalGradWithSpin(sd_list, p_list, 0, grads, spingrads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(0.123));
      CHECK(grad[1] == ValueApprox(0.456));
      CHECK(grad[2] == ValueApprox(0.789));
    }
    for (auto sgrad : spingrads)
      CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.1, 0.2)));

    slaterdet0.mw_ratioGrad(sd_list, p_list, 0, ratios, grads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(123.));
      CHECK(grad[1] == ValueApprox(456.));
      CHECK(grad[2] == ValueApprox(789.));
    }

    slaterdet0.mw_ratioGradWithSpin(sd_list, p_list, 0, ratios, grads, spingrads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(0.123));
      CHECK(grad[1] == ValueApprox(0.456));
      CHECK(grad[2] == ValueApprox(0.789));
    }
    for (auto sgrad : spingrads)
      CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.1, 0.2)));
  }
  //Now do with MW
  {
    std::unique_ptr<DiracDeterminantBase> det_ptr0 =
        std::make_unique<DummyDiracDetWithMW>("dummy", std::move(spo_ptr0), 0, 12);
    std::unique_ptr<DiracDeterminantBase> det_ptr1 =
        std::make_unique<DummyDiracDetWithMW>("dummy", std::move(spo_ptr1), 0, 12);

    std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets0;
    dirac_dets0.push_back(std::move(det_ptr0));
    std::vector<std::unique_ptr<DiracDeterminantBase>> dirac_dets1;
    dirac_dets1.push_back(std::move(det_ptr1));

    SlaterDet slaterdet0(elec0, std::move(dirac_dets0));
    SlaterDet slaterdet1(elec1, std::move(dirac_dets1));

    RefVectorWithLeader<WaveFunctionComponent> sd_list(slaterdet0, {slaterdet0, slaterdet1});

    ResourceCollection sd_res("test_sd_res");
    slaterdet0.createResource(sd_res);
    ResourceCollectionTeamLock<WaveFunctionComponent> mw_sd_lock(sd_res, sd_list);

    std::vector<SPOSet::GradType> grads(2);
    std::vector<WaveFunctionComponent::PsiValue> ratios(2);
    std::vector<SPOSet::ComplexType> spingrads(2);
    slaterdet0.mw_evalGrad(sd_list, p_list, 0, grads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(321.));
      CHECK(grad[1] == ValueApprox(654.));
      CHECK(grad[2] == ValueApprox(987.));
    }

    slaterdet0.mw_evalGradWithSpin(sd_list, p_list, 0, grads, spingrads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(0.321));
      CHECK(grad[1] == ValueApprox(0.654));
      CHECK(grad[2] == ValueApprox(0.987));
    }
    for (auto sgrad : spingrads)
      CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.2, 0.1)));

    slaterdet0.mw_ratioGrad(sd_list, p_list, 0, ratios, grads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(321.));
      CHECK(grad[1] == ValueApprox(654.));
      CHECK(grad[2] == ValueApprox(987.));
    }

    slaterdet0.mw_ratioGradWithSpin(sd_list, p_list, 0, ratios, grads, spingrads);
    for (auto grad : grads)
    {
      CHECK(grad[0] == ValueApprox(0.321));
      CHECK(grad[1] == ValueApprox(0.654));
      CHECK(grad[2] == ValueApprox(0.987));
    }
    for (auto sgrad : spingrads)
      CHECK(sgrad == ComplexApprox(SPOSet::ComplexType(0.2, 0.1)));
  }
}

TEST_CASE() [395/537]

qmcplusplus::TEST_CASE	(	"CoulombAB::Listener"	,
		""	[hamiltonian]
	)

Definition at line 154 of file test_coulomb_pbcAB.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), Matrix< T, Alloc >::begin(), CHECK(), Matrix< T, Alloc >::cols(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), CoulombPBCAB::createResource(), ParticleSet::createResource(), ParticleSet::createSK(), CoulombPBCAB::evalConsts(), qmcplusplus::testing::getParticularListener(), ParticleSet::getSpeciesSet(), OperatorBase::getValue(), lattice, CoulombPBCAB::mw_evaluatePerParticle(), ParticleSet::mw_update(), ParticleSet::R, ParticleSet::setName(), ParticleSet::turnOnPerParticleSK(), and ParticleSet::update().

{
  using testing::getParticularListener;

  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.77945227);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);

  ParticleSet ions(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.88972614, 1.88972614, 1.88972614};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();
  ions.update();
  ions.turnOnPerParticleSK();

  ParticleSet ions2(ions);
  ions2.update();

  ParticleSet elec(simulation_cell);

  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.0, 0.5, 0.0};
  elec.R[1]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();
  elec.turnOnPerParticleSK();

  ParticleSet elec2(elec);

  elec2.R[0] = {0.0, 0.5, 0.1};
  elec2.R[1] = {0.6, 0.05, -0.1};
  elec2.update();

  CoulombPBCAB cab(ions, elec, false);
  CoulombPBCAB cab2(ions2, elec2, false);
  RefVector<OperatorBase> cabs{cab, cab2};
  RefVectorWithLeader<OperatorBase> o_list(cab, cabs);
  // Self-energy correction, no background charge for e-e interaction
  double consts = cab.evalConsts(elec);
  CHECK(consts == Approx(0.0267892759 * 4));
  RefVector<ParticleSet> ptcls{elec, elec2};
  RefVectorWithLeader<ParticleSet> p_list(elec, ptcls);

  RefVector<ParticleSet> ion_ptcls{ions, ions2};
  RefVectorWithLeader<ParticleSet> ion_p_list(ions, ion_ptcls);

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  TrialWaveFunction psi_clone(runtime_options);
  RefVectorWithLeader<TrialWaveFunction> twf_list(psi, {psi, psi_clone});

  Matrix<Real> local_pots(2);
  Matrix<Real> local_pots2(2);

  ResourceCollection cab_res("test_cab_res");
  cab.createResource(cab_res);
  ResourceCollectionTeamLock<OperatorBase> cab_lock(cab_res, o_list);

  ResourceCollection pset_res("test_pset_res");
  elec.createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> pset_lock(pset_res, p_list);

  std::vector<ListenerVector<Real>> listeners;
  listeners.emplace_back("localpotential", getParticularListener(local_pots));
  listeners.emplace_back("localpotential", getParticularListener(local_pots2));

  Matrix<Real> ion_pots(2);
  Matrix<Real> ion_pots2(2);

  std::vector<ListenerVector<Real>> ion_listeners;
  ion_listeners.emplace_back("localpotential", getParticularListener(ion_pots));
  ion_listeners.emplace_back("localpotential", getParticularListener(ion_pots2));

  ParticleSet::mw_update(p_list);
  cab.mw_evaluatePerParticle(o_list, twf_list, p_list, listeners, ion_listeners);
  CHECK(cab.getValue() == Approx(-2.219665062 + 0.0267892759 * 4));
  CHECK(cab2.getValue() == Approx(-1.7222343352));
  // Check that the sum of the particle energies == the total
  Real elec_ion_sum = std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0);
  CHECK(elec_ion_sum == Approx(-1.0562537047));
  CHECK(elec_ion_sum + std::accumulate(ion_pots.begin(), ion_pots.begin() + ion_pots.cols(), 0.0) ==
        Approx(-2.219665062 + 0.0267892759 * 4));
  elec_ion_sum = std::accumulate(local_pots[1], local_pots[1] + local_pots.cols(), 0.0);
  CHECK(elec_ion_sum == Approx(-0.8611171676));
  CHECK(elec_ion_sum + std::accumulate(ion_pots[1], ion_pots[1] + ion_pots.cols(), 0.0) == Approx(-1.7222343352));
}

TEST_CASE() [396/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A BCC"	,
		""	[hamiltonian]
	)

Definition at line 155 of file test_coulomb_pbcAA.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), CoulombPBCAA::get_madelung_constant(), ParticleSet::getSpeciesSet(), lattice, ParticleSet::R, ParticleSet::setName(), and ParticleSet::update().

{
  const double alat                  = 1.0;
  const double vmad_bcc              = -1.819616724754322 / alat;
  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R         = 0.5 * alat;
  lattice.R(0, 0)   = -0.5 * alat;
  lattice.R(1, 1)   = -0.5 * alat;
  lattice.R(2, 2)   = -0.5 * alat;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);

  elec.setName("elec");
  elec.create({1});
  elec.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.update();


  CoulombPBCAA caa(elec, true, false, false);

  double val = caa.evaluate(elec);
  CHECK(val == Approx(vmad_bcc));

  val = caa.get_madelung_constant();
  CHECK(val == Approx(vmad_bcc));
}

TEST_CASE() [397/537]

qmcplusplus::TEST_CASE	(	"Evaluate_ecp"	,
		""	[hamiltonian]
	)

Definition at line 156 of file test_ecp.cpp.

References SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), SpeciesSet::addSpecies(), ParticleSet::addTable(), RadialJastrowBuilder::buildComponent(), CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, copyGridUnrotatedForTest(), ParticleSet::create(), ParticleSet::createSK(), NonLocalECPComponent::deleteVirtualParticle(), doc, qmcplusplus::Units::charge::e, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), NonLocalECPComponent::evaluateOne(), NonLocalECPComponent::evaluateOneWithForces(), NonLocalECPComponent::evaluateValueAndDerivatives(), ParticleSet::getDistTableAB(), NonLocalECPComponent::getRmax(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), NonLocalECPComponent::initVirtualParticle(), lattice, okay, Libxml2Document::parseFromString(), ECPComponentBuilder::pp_nonloc, ParticleSet::R, ECPComponentBuilder::read_pp_file(), REQUIRE(), ParticleSet::resetGroups(), VariableSet::resetIndex(), Vector< T, Alloc >::resize(), ParticleSet::setName(), VariableSet::size(), and ParticleSet::update().

{
  using RealType  = QMCTraits::RealType;
  using ValueType = QMCTraits::ValueType;
  using PosType   = QMCTraits::PosType;

  Communicate* c = OHMMS::Controller;

  //Cell definition:

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(20);
  lattice.LR_dim_cutoff = 15;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion0");
  ions.create({2});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {6.0, 0.0, 0.0};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("Na");
  int pChargeIdx                = ion_species.addAttribute("charge");
  int iatnumber                 = ion_species.addAttribute("atomic_number");
  ion_species(pChargeIdx, pIdx) = 1;
  ion_species(iatnumber, pIdx)  = 11;
  ions.createSK();

  elec.setName("e");
  std::vector<int> agroup(2, 1);
  elec.create(agroup);
  elec.R[0]                    = {2.0, 0.0, 0.0};
  elec.R[1]                    = {3.0, 0.0, 0.0};
  SpeciesSet& tspecies         = elec.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  int massIdx                  = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  tspecies(massIdx, upIdx)     = 1.0;
  tspecies(massIdx, downIdx)   = 1.0;

  elec.createSK();

  ions.resetGroups();

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();

  //Cool.  Now to construct a wavefunction with 1 and 2 body jastrow (no determinant)
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);

  //Add the two body jastrow
  const char* particles = R"(<tmp>
  <jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
      <correlation speciesA="u" speciesB="d" rcut="10" size="8">
          <coefficients id="ud" type="Array"> 2.015599059 1.548994099 1.17959447 0.8769687661 0.6245736507 0.4133517767 0.2333851935 0.1035636904</coefficients>
        </correlation>
  </jastrow>
  </tmp>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr jas2 = xmlFirstElementChild(root);

  RadialJastrowBuilder jastrow(c, elec);
  psi.addComponent(jastrow.buildComponent(jas2));
  // Done with two body jastrow.

  //Add the one body jastrow.
  const char* particles2 = R"(<tmp>
  <jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
        <correlation elementType="Na" rcut="10" size="10" cusp="0">
          <coefficients id="eNa" type="Array"> 1.244201343 -1.188935609 -1.840397253 -1.803849126 -1.612058635 -1.35993202 -1.083353212 -0.8066295188 -0.5319252448 -0.3158819772</coefficients>
        </correlation>
      </jastrow>
  </tmp>
  )";
  bool okay3             = doc.parseFromString(particles2);
  REQUIRE(okay3);

  root = doc.getRoot();

  xmlNodePtr jas1 = xmlFirstElementChild(root);

  RadialJastrowBuilder jastrow1bdy(c, elec, ions);
  psi.addComponent(jastrow1bdy.buildComponent(jas1));

  //Now we set up the nonlocal ECP component.
  ECPComponentBuilder ecp("test_read_ecp", c);

  bool okay2 = ecp.read_pp_file("Na.BFD.xml");

  NonLocalECPComponent* nlpp = ecp.pp_nonloc.get();

  REQUIRE(nlpp != nullptr);

  //This line is required because the randomized quadrature Lattice is set by
  //random number generator in NonLocalECPotential.  We take the unrotated
  //quadrature Lattice instead...
  copyGridUnrotatedForTest(*nlpp);

  const int myTableIndex = elec.addTable(ions);

  const auto& myTable = elec.getDistTableAB(myTableIndex);

  // update all distance tables
  ions.update();
  elec.update();

  //Need to set up temporary data for this configuration in trial wavefunction.  Needed for ratios.
  double logpsi = psi.evaluateLog(elec);
  CHECK(logpsi == Approx(5.1497823982));

  auto test_evaluateOne = [&]() {
    double Value1(0.0);
    //Using SoA distance tables, hence the guard.
    for (int jel = 0; jel < elec.getTotalNum(); jel++)
    {
      const auto& dist  = myTable.getDistRow(jel);
      const auto& displ = myTable.getDisplRow(jel);
      for (int iat = 0; iat < ions.getTotalNum(); iat++)
        if (nlpp != nullptr && dist[iat] < nlpp->getRmax())
          Value1 += nlpp->evaluateOne(elec, iat, psi, jel, dist[iat], -displ[iat], false);
    }
    //These numbers are validated against an alternate code path via wavefunction tester.
    CHECK(Value1 == Approx(6.9015710211e-02));
  };

  {
    nlpp->initVirtualParticle(elec);
    test_evaluateOne();
    nlpp->deleteVirtualParticle();
    test_evaluateOne();
  }

  opt_variables_type optvars;
  Vector<ValueType> dlogpsi;
  Vector<ValueType> dhpsioverpsi;

  psi.checkInVariables(optvars);
  optvars.resetIndex();
  const int NumOptimizables(optvars.size());
  psi.checkOutVariables(optvars);
  auto test_evaluateValueAndDerivatives = [&]() {
    dlogpsi.resize(NumOptimizables, ValueType(0));
    dhpsioverpsi.resize(NumOptimizables, ValueType(0));
    psi.evaluateDerivatives(elec, optvars, dlogpsi, dhpsioverpsi);
    CHECK(std::real(dlogpsi[0]) == Approx(-0.2211666667));
    CHECK(std::real(dlogpsi[2]) == Approx(-0.1215));
    CHECK(std::real(dlogpsi[3]) == Approx(0.0));
    CHECK(std::real(dlogpsi[9]) == Approx(-0.0853333333));
    CHECK(std::real(dlogpsi[10]) == Approx(-0.745));

    CHECK(std::real(dhpsioverpsi[0]) == Approx(-0.6463306581));
    CHECK(std::real(dhpsioverpsi[2]) == Approx(1.5689981479));
    CHECK(std::real(dhpsioverpsi[3]) == Approx(0.0));
    CHECK(std::real(dhpsioverpsi[9]) == Approx(0.279561213));
    CHECK(std::real(dhpsioverpsi[10]) == Approx(-0.3968828778));

    double Value1 = 0.0;
    //Using SoA distance tables, hence the guard.
    for (int jel = 0; jel < elec.getTotalNum(); jel++)
    {
      const auto& dist  = myTable.getDistRow(jel);
      const auto& displ = myTable.getDisplRow(jel);
      for (int iat = 0; iat < ions.getTotalNum(); iat++)
        if (nlpp != nullptr && dist[iat] < nlpp->getRmax())
          Value1 += nlpp->evaluateValueAndDerivatives(elec, iat, psi, jel, dist[iat], -displ[iat], optvars, dlogpsi,
                                                      dhpsioverpsi);
    }
    CHECK(Value1 == Approx(6.9015710211e-02));

    CHECK(std::real(dhpsioverpsi[0]) == Approx(-0.6379341942));
    CHECK(std::real(dhpsioverpsi[2]) == Approx(1.5269279991));
    CHECK(std::real(dhpsioverpsi[3]) == Approx(-0.0355730676));
    CHECK(std::real(dhpsioverpsi[9]) == Approx(0.279561213));
    CHECK(std::real(dhpsioverpsi[10]) == Approx(-0.3968763604));
  };

  {
    nlpp->initVirtualParticle(elec);
    test_evaluateValueAndDerivatives();
    nlpp->deleteVirtualParticle();
    test_evaluateValueAndDerivatives();
  }

  double Value2(0.0);
  double Value3(0.0);
  ParticleSet::ParticlePos PulayTerm, HFTerm, HFTerm2;
  HFTerm.resize(ions.getTotalNum());
  HFTerm2.resize(ions.getTotalNum());
  PulayTerm.resize(ions.getTotalNum());
  HFTerm    = 0;
  HFTerm2   = 0;
  PulayTerm = 0;

  for (int jel = 0; jel < elec.getTotalNum(); jel++)
  {
    const auto& dist  = myTable.getDistRow(jel);
    const auto& displ = myTable.getDisplRow(jel);
    for (int iat = 0; iat < ions.getTotalNum(); iat++)
      if (nlpp != nullptr && dist[iat] < nlpp->getRmax())
      {
        Value2 += nlpp->evaluateOneWithForces(elec, iat, psi, jel, dist[iat], -displ[iat], HFTerm[iat]);
        Value3 +=
            nlpp->evaluateOneWithForces(elec, ions, iat, psi, jel, dist[iat], -displ[iat], HFTerm2[iat], PulayTerm);
      }
  }
  //These values are validated against print statements.
  //Two-body jastrow-only wave functions agree with finite difference of NLPP to machine precision.
  //  These numbers assume the Hellman Feynmann implementation is correct, and dump the values
  //  when a one body term is added in.

  CHECK(Value2 == Approx(6.9015710211e-02));
  CHECK(Value3 == Approx(6.9015710211e-02));

  //The total force (HFTerm+PulayTerm) is validated against finite difference of nonlocal PP w.r.t
  //ion coordinates. delta=1e-6.  Should be good up to 7th or 8th sig fig. These are:
  // F[0][0]= 0.3474359
  // F[0][1]= 0
  // F[0][2]= 0
  // F[1][0]=-0.002734064
  // F[1][1]= 0
  // F[1][2]= 0

  CHECK(HFTerm[0][0] == Approx(-0.3557369031));
  CHECK(HFTerm[0][1] == Approx(0.0));
  CHECK(HFTerm[0][2] == Approx(0.0));
  CHECK(HFTerm[1][0] == Approx(0.001068673105));
  CHECK(HFTerm[1][1] == Approx(0.0));
  CHECK(HFTerm[1][2] == Approx(0.0));

  CHECK(HFTerm2[0][0] == Approx(-0.3557369031));
  CHECK(HFTerm2[0][1] == Approx(0.0));
  CHECK(HFTerm2[0][2] == Approx(0.0));
  CHECK(HFTerm2[1][0] == Approx(0.001068673105));
  CHECK(HFTerm2[1][1] == Approx(0.0));
  CHECK(HFTerm2[1][2] == Approx(0.0));

  CHECK(PulayTerm[0][0] == Approx(0.008300993315));
  CHECK(PulayTerm[0][1] == Approx(0.0));
  CHECK(PulayTerm[0][2] == Approx(0.0));
  CHECK(PulayTerm[1][0] == Approx(0.001665391103));
  CHECK(PulayTerm[1][1] == Approx(0.0));
  CHECK(PulayTerm[1][2] == Approx(0.0));

  //Comparing against finite difference results above, here's what we get.
  //HFTerm[0][0]+PulayTerm[0][0] = −0.34743591
  //HFTerm[0][1]+PulayTerm[0][1] =  0.0
  //HFTerm[0][2]+PulayTerm[0][2] =  0.0
  //HFTerm[1][0]+PulayTerm[1][0] =  0.002734064
  //HFTerm[1][1]+PulayTerm[1][1] =  0.0
  //HFTerm[1][2]+PulayTerm[1][2] =  0.0
}

TEST_CASE() [398/537]

qmcplusplus::TEST_CASE	(	"Spherical Harmonics Wrapper"	,
		""	[numerics]
	)

Definition at line 162 of file test_ylm.cpp.

References CHECK(), qmcplusplus::Units::distance::m, qmcplusplus::Units::force::N, and sphericalHarmonic().

{
  struct Point
  {
    double x;
    double y;
    double z;
  };

  struct YlmValue
  {
    Point p;
    int l;
    int m;
    double y_re;
    double y_im;
  };

  // Test a small subset of values, same test as Spherical Harmonics except some are scaled to not be unit vectors
  const int N      = 11;
  YlmValue Vals[N] = {
      {{0, 0, 5}, 1, -1, 0, 0},
      {{2.938925, 0, 4.045085}, 1, -1, 0.203076, 0},
      {{2.938925, 0, 4.045085}, 1, 0, 0.395288, 0},
      {{0.951057, 0, 0.309017}, 1, 1, -0.328584, 0},
      {{0.587785, 0, 0.809017}, 2, -2, 0.133454, 0},
      {{1.469465, 4.52254, 1.545085}, 2, -1, 0.0701612, -0.215934},
      {{0.587785, 0, -0.809017}, 2, 0, 0.303888, 0},
      {{0.293893, 0.904508, -0.309017}, 2, 1, 0.0701612, 0.215934},
      {{1.469465, 4.52254, 1.545085}, 2, 2, -0.282661, 0.205365},
      {{-0.475528, -0.345492, -0.809017}, 3, -3, 0.0261823, 0.0805808},
      {{-2.37764, -1.72746, 4.045085}, 4, 4, -0.0427344, 0.0310484},
  };

  using vec_t = TinyVector<double, 3>;
  for (int i = 0; i < N; i++)
  {
    YlmValue& v = Vals[i];
    vec_t w;
    w[0] = v.p.x;
    w[1] = v.p.y;
    w[2] = v.p.z;

    std::complex<double> out = sphericalHarmonic(v.l, v.m, w);
    //printf("%d %d  expected %g %g   actual %g %g\n",v.l,v.m,v.y_re,v.y_im, out.real(), out.imag());
    CHECK(v.y_re == Approx(out.real()));
    CHECK(v.y_im == Approx(out.imag()));
  }
}

TEST_CASE() [399/537]

qmcplusplus::TEST_CASE	(	"QMCDriverFactory create DMCBatched driver"	,
		""	[qmcapp]
	)

Definition at line 162 of file test_QMCDriverFactory.cpp.

References ProjectData::BATCH, CHECK(), comm, OHMMS::Controller, qmcplusplus::testing::createDriver(), DMC_BATCH, doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), QMCDriverFactory::DriverAssemblyState::new_run_type, node, okay, Libxml2Document::parseFromString(), QMCDriverFactory::readSection(), REQUIRE(), test_project, qmcplusplus::testing::valid_dmc_batch_input_dmc_batch_index, qmcplusplus::testing::valid_dmc_input_dmc_batch_index, and qmcplusplus::testing::valid_dmc_input_sections.

{
  using namespace testing;
  Communicate* comm;
  comm = OHMMS::Controller;

  SECTION("driver version behavior")
  {
    ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
    QMCDriverFactory driver_factory(test_project);

    Libxml2Document doc;
    bool okay = doc.parseFromString(valid_dmc_input_sections[valid_dmc_input_dmc_batch_index]);
    REQUIRE(okay);
    xmlNodePtr node                           = doc.getRoot();
    QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(node);
    REQUIRE(das.new_run_type == QMCRunType::DMC_BATCH);

    auto qmc_driver = testing::createDriver(test_project.getRuntimeOptions(), comm, driver_factory, node, das);
    REQUIRE(qmc_driver != nullptr);
    REQUIRE_NOTHROW(dynamic_cast<DMCBatched&>(*qmc_driver));
    REQUIRE_THROWS(dynamic_cast<DMC&>(*qmc_driver));
    CHECK(qmc_driver->getEngineName() == "DMCBatched");
  }
  SECTION("Deprecated _batch behavior")
  {
    ProjectData test_project;
    QMCDriverFactory driver_factory(test_project);

    Libxml2Document doc;
    bool okay = doc.parseFromString(valid_dmc_input_sections[valid_dmc_batch_input_dmc_batch_index]);
    REQUIRE(okay);
    xmlNodePtr node                           = doc.getRoot();
    QMCDriverFactory::DriverAssemblyState das = driver_factory.readSection(node);
    REQUIRE(das.new_run_type == QMCRunType::DMC_BATCH);

    auto qmc_driver = testing::createDriver(test_project.getRuntimeOptions(), comm, driver_factory, node, das);

    REQUIRE(qmc_driver != nullptr);
    REQUIRE_NOTHROW(dynamic_cast<DMCBatched&>(*qmc_driver));
    REQUIRE_THROWS(dynamic_cast<DMC&>(*qmc_driver));
    CHECK(qmc_driver->getEngineName() == "DMCBatched");
  }
}

TEST_CASE() [400/537]

qmcplusplus::TEST_CASE	(	"Eloc_Derivatives:slater_noj"	,
		""	[hamiltonian]
	)

Definition at line 163 of file test_ion_derivs.cpp.

References app_log(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, convertToReal(), create_CN_Hamiltonian(), create_CN_particlesets(), dot(), qmcplusplus::Units::charge::e, TrialWaveFunction::evalGradSource(), QMCHamiltonian::evaluateDeterministic(), QMCHamiltonian::evaluateIonDerivs(), QMCHamiltonian::evaluateIonDerivsDeterministic(), TrialWaveFunction::evaluateLog(), QMCHamiltonian::getHamiltonian(), QMCHamiltonian::getObservable(), QMCHamiltonian::getObservableName(), Libxml2Document::getRoot(), ham, Libxml2Document::parse(), REQUIRE(), Vector< T, Alloc >::resize(), QMCHamiltonian::setRandomGenerator(), and QMCHamiltonian::sizeOfObservables().

                           :slater_noj", "[hamiltonian]")
{
  app_log() << "====Ion Derivative Test: Single Slater No Jastrow====\n";
  using RealType = QMCTraits::RealType;

  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);

  create_CN_particlesets(elec, ions);

  int Nions = ions.getTotalNum();
  int Nelec = elec.getTotalNum();

  HamiltonianFactory::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(elec_ptr));
  particle_set_map.emplace("ion0", std::move(ions_ptr));

  WaveFunctionFactory wff(elec, particle_set_map, c);

  Libxml2Document wfdoc;
  bool wfokay = wfdoc.parse("cn.wfnoj.xml");
  REQUIRE(wfokay);

  RuntimeOptions runtime_options;
  xmlNodePtr wfroot = wfdoc.getRoot();
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));

  TrialWaveFunction* psi = psi_map["psi0"].get();
  REQUIRE(psi != nullptr);

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  //Output of WFTester Eloc test for this ion/electron configuration.
  //Logpsi: (-1.4233853149e+01,0.0000000000e+00)
  //HamTest   Total -1.617071104264908143e+01
  //HamTest Kinetic 9.182193792758450712e+00
  //HamTest ElecElec 1.901556057075800865e+01
  //HamTest IonIon 9.621404531608845900e+00
  //HamTest LocalECP -6.783942829945100073e+01
  //HamTest NonLocalECP 1.384955836167661225e+01


  RealType logpsi = psi->evaluateLog(elec);
  CHECK(logpsi == Approx(-14.233853149));

  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);
  RealType eloc       = ham.evaluateDeterministic(elec);
  enum observ_id
  {
    KINETIC = 0,
    LOCALECP,
    NONLOCALECP,
    ELECELEC,
    IONION
  };
  CHECK(eloc == Approx(-1.6170527168e+01));
  CHECK(ham.getObservable(ELECELEC) == Approx(1.9015560571e+01));
  CHECK(ham.getObservable(IONION) == Approx(9.6214045316e+00));
  CHECK(ham.getObservable(LOCALECP) == Approx(-6.7839428299e+01));
  CHECK(ham.getObservable(KINETIC) == Approx(9.1821937928e+00));
  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.3849558361e+01));

  for (int i = 0; i < ham.sizeOfObservables(); i++)
    app_log() << "  HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;

  //Now for the derivative tests
  ParticleSet::ParticleGradient wfgradraw;
  ParticleSet::ParticlePos hf_term;
  ParticleSet::ParticlePos pulay_term;
  ParticleSet::ParticlePos wf_grad;

  wfgradraw.resize(Nions);
  wf_grad.resize(Nions);
  hf_term.resize(Nions);
  pulay_term.resize(Nions);

  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.

  convertToReal(wfgradraw[0], wf_grad[0]);
  convertToReal(wfgradraw[1], wf_grad[1]);

  //Reference from finite differences on this configuration.
  CHECK(wf_grad[0][0] == Approx(-1.9044650674260308));
  CHECK(wf_grad[0][1] == Approx(2.1257764985627148));
  CHECK(wf_grad[0][2] == Approx(7.0556319963444016));
  CHECK(wf_grad[1][0] == Approx(1.4233346821157509));
  CHECK(wf_grad[1][1] == Approx(-0.1446706081154048));
  CHECK(wf_grad[1][2] == Approx(0.1440176276013005));

  //Kinetic Force
  hf_term    = 0.0;
  pulay_term = 0.0;
  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
#if defined(MIXED_PRECISION)
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(1.0852823603357820).epsilon(1e-4));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(24.2154119471038562).epsilon(1e-4));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(111.8849364775797852).epsilon(1e-4));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.1572063443997536).epsilon(1e-4));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.3743242489947529).epsilon(1e-4));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(7.5625192454964454).epsilon(1e-4));
#else
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(1.0852823603357820));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(24.2154119471038562));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(111.8849364775797852));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.1572063443997536));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.3743242489947529));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(7.5625192454964454));
#endif
  //NLPP Force
  hf_term    = 0.0;
  pulay_term = 0.0;
  double val =
      (ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);

//MP fails the first REQUIRE with 24.22544.  Just bypass the checks in those builds.
#if defined(MIXED_PRECISION)
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(24.2239540340527491).epsilon(2e-4));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-41.9981344310649263).epsilon(2e-4));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-98.9123955744908159).epsilon(2e-4));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.5105943834091704).epsilon(2e-4));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1345766918857692).epsilon(2e-4));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-5.2293234395150989).epsilon(2e-4));
#else
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(24.2239540340527491));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-41.9981344310649263));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-98.9123955744908159));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.5105943834091704));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1345766918857692));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-5.2293234395150989));
#endif

  //End of deterministic tests.  Let's call evaluateIonDerivs and evaluateIonDerivsDeterministic at the
  //QMCHamiltonian level to make sure there are no crashes.

  hf_term    = 0.0;
  pulay_term = 0.0;
  wf_grad    = 0.0;
  ham.evaluateIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term, wf_grad);

  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));

  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));

  hf_term    = 0.0;
  pulay_term = 0.0;
  wf_grad    = 0.0;
  RandomGenerator myrng;
  ham.setRandomGenerator(&myrng);
  ham.evaluateIonDerivs(elec, ions, *psi, hf_term, pulay_term, wf_grad);

  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));

  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));
}

TEST_CASE() [401/537]

qmcplusplus::TEST_CASE	(	"Cartesian Gaussian Ordering"	,
		""	[wavefunction]
	)

Definition at line 164 of file test_cartesian_ao.cpp.

References test_cartesian_ao().

{ test_cartesian_ao(); }

TEST_CASE() [402/537]

qmcplusplus::TEST_CASE	(	"getwordsWithMergedNumbers"	,
		""	[utilities]
	)

Definition at line 165 of file test_parser.cpp.

References getwordsWithMergedNumbers(), and REQUIRE().

{
  // 1.0-2.0 -> 1.0 -2.0
  // 105 C 5 Z 0.000000 0.000000 -0.567800-103.884284 -2.142253

  ParseCaseVector_t tlist = {// Input string, list of expected tokens, extra  split characters
                             {"1\n", {"1"}},
                             {"1 2\n", {"1", "2"}},
                             {"1.0 -2.0\n", {"1.0", "-2.0"}},
                             {"1.0-2.0\n", {"1.0", "-2.0"}},
                             {"-1.0-2.0-3.0\n", {"-1.0", "-2.0", "-3.0"}},
                             {"105 C 5 Z 0.000000 0.000000 -0.567800-103.884284 -2.142253\n",
                              {"105", "C", "5", "Z", "0.000000", "0.000000", "-0.567800", "-103.884284", "-2.142253"}}};

  for (auto& tc : tlist)
  {
    SECTION(string("Parsing input: ") + tc.input)
    {
      vector<string> outlist;
      std::istringstream input(tc.input);
      int num = getwordsWithMergedNumbers(outlist, input);
      REQUIRE(num == tc.output.size());
      REQUIRE(outlist.size() == tc.output.size());
      for (int i = 0; i < tc.output.size(); i++)
      {
        REQUIRE(outlist[i] == tc.output[i]);
      }
    }
  }
}

TEST_CASE() [403/537]

qmcplusplus::TEST_CASE	(	"ReferencePoints::DefaultConstruction"	,
		""	[estimators]
	)

Definition at line 165 of file test_ReferencePoints.cpp.

References approxEquality(), CHECK(), expectedReferencePoints(), generate_test_data, NEReferencePoints::get_points(), makePsets(), and makeTestRPI().

{
  auto rpi = makeTestRPI();
  auto ppr = makePsets();
  NEReferencePoints ref_points(rpi, ppr.pset, ppr.ref_psets);

  if (generate_test_data)
  {
    testing::TestableNEReferencePoints tref_points(ref_points);
    std::cout << "expected_reference_points" << tref_points;
  }

  typename NEReferencePoints::Points expected_reference_points;
  expected_reference_points = expectedReferencePoints();

  for (auto& [key, value] : ref_points.get_points())
  {
    bool coords_match = approxEquality(expected_reference_points[key], value);
    CHECK(coords_match);
  }
}

TEST_CASE() [404/537]

qmcplusplus::TEST_CASE	(	"Dirac Cartesian Gaussian Ordering"	,
		""	[wavefunction]
	)

Definition at line 165 of file test_cartesian_ao.cpp.

References test_dirac_ao().

{ test_dirac_ao(); }

TEST_CASE() [405/537]

qmcplusplus::TEST_CASE	(	"SpaceGrid::SPHERICAL"	,
		""	[estimators]
	)

Definition at line 166 of file test_NESpaceGrid.cpp.

References CHECK(), comm, OHMMS::Controller, OHMMS_DIM, SpaceGridEnv< VALID >::ref_points_, and SpaceGridEnv< VALID >::sgi_.

{
  using Input = testing::ValidSpaceGridInput;
  Communicate* comm;
  comm = OHMMS::Controller;

  testing::SpaceGridEnv<Input::valid::SPHERICAL> sge(comm);

  // EnergyDensityEstimator gets this from an enum giving indexes into each offset of SOA buffer.
  // It is a smell.
  NESpaceGrid<Real> space_grid(*(sge.sgi_), sge.ref_points_->get_points(), 1, false);

  using NES         = testing::NESpaceGridTests<double>;
  auto buffer_start = NES::getBufferStart(space_grid);
  auto buffer_end   = NES::getBufferEnd(space_grid);
  space_grid.write_description(std::cout, std::string(""));
  auto& sgi = *(sge.sgi_);
  auto& agr = sgi.get_axis_grids();
  for (int id = 0; id < OHMMS_DIM; ++id)
    CHECK(NES::getOdu(space_grid)[id] == agr[id].odu);
}

TEST_CASE() [406/537]

qmcplusplus::TEST_CASE	(	"Spline applyRotation one rotation"	,
		""	[wavefunction]
	)

Definition at line 167 of file test_spline_applyrotation.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), CHECKED_ELSE(), checkMatrix(), OHMMS::Controller, ParticleSet::create(), EinsplineSetBuilder::createSPOSetFromXML(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, norm(), okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and sqrt().

{
  // How to get rid of all this annoying boilerplate?
  Communicate* c = OHMMS::Controller;

  // diamondC_1x1x1
  ParticleSet::ParticleLayout lattice;
  lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 0.0};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  // Load diamondC_1x1x1 wfn and explicitly construct a SplineC2C object with 7 orbitals
  // This results in padding of the spline coefs table and thus is a more stringent test.
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" gpu="no" precision="double" size="7"/>
</tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();
  xmlNodePtr ein1 = xmlFirstElementChild(root);
  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  const auto orbitalsetsize = spo->getOrbitalSetSize();
  REQUIRE(orbitalsetsize == 7);
  SPOSet::ValueMatrix psiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_bare(elec_.R.size(), orbitalsetsize);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_bare, dpsiM_bare, d2psiM_bare);

  // Check before rotation is applied. From 'test_einset.cpp'
  CHECK(std::real(psiM_bare[1][0]) == Approx(-0.8886948824));
  CHECK(std::real(psiM_bare[1][1]) == Approx(1.4194120169));
  // grad
  CHECK(std::real(dpsiM_bare[1][0][0]) == Approx(-0.0000183403));
  CHECK(std::real(dpsiM_bare[1][0][1]) == Approx(0.1655139178));
  CHECK(std::real(dpsiM_bare[1][0][2]) == Approx(-0.0000193077));
  CHECK(std::real(dpsiM_bare[1][1][0]) == Approx(-1.3131694794));
  CHECK(std::real(dpsiM_bare[1][1][1]) == Approx(-1.1174004078));
  CHECK(std::real(dpsiM_bare[1][1][2]) == Approx(-0.8462534547));
  // lapl
  CHECK(std::real(d2psiM_bare[1][0]) == Approx(1.3313053846));
  CHECK(std::real(d2psiM_bare[1][1]) == Approx(-4.712583065));

  /* Apply a rotation, U = exp(-K) as shown below, to the splines.
     Because K = -K.T, U is unitary.
     K=
      0.00000000e+00  -2.33449314e-01   5.21735139e-01   1.67744276e-01  -1.68565994e-01   1.26632312e-02   2.29272040e-01
      2.33449314e-01   0.00000000e+00  -3.81982621e-01  -6.76995896e-01   7.15727948e-02   9.10926961e-01  -6.94864205e-01
     -5.21735139e-01   3.81982621e-01   0.00000000e+00   2.37433139e-01  -7.09878105e-01  -6.33841289e-01  -7.49009582e-01
     -1.67744276e-01   6.76995896e-01  -2.37433139e-01   0.00000000e+00  -6.72002172e-01   4.27152921e-01  -4.82983743e-03
      1.68565994e-01  -7.15727948e-02   7.09878105e-01   6.72002172e-01   0.00000000e+00  -7.93860012e-01  -7.76624731e-01
     -1.26632312e-02  -9.10926961e-01   6.33841289e-01  -4.27152921e-01   7.93860012e-01   0.00000000e+00  -2.74931052e-01
     -2.29272040e-01   6.94864205e-01   7.49009582e-01   4.82983743e-03   7.76624731e-01   2.74931052e-01   0.00000000e+00
     U=
      8.06061880e-01   3.54921598e-01  -3.40706426e-01  -5.90163619e-02   1.11650454e-01  -1.99768450e-01  -2.28818375e-01
      1.58069821e-02   2.10363421e-01   2.74922448e-01   2.12581764e-01   2.64602356e-01  -6.34971914e-01   6.01265560e-01
      4.43696646e-01  -6.06912539e-02   2.61413193e-01  -1.98368802e-01  -6.43234645e-02   5.75880430e-01   5.96646495e-01
      1.45865363e-01  -5.16577220e-01  -2.09866367e-01   5.55699395e-01   5.73062990e-01   1.74778224e-01   8.77170506e-03
     -3.24609748e-01   2.89664179e-01  -7.50613752e-01  -1.63060005e-01   1.70803377e-01   1.63784167e-01   4.05850414e-01
      1.32570771e-03   3.80299846e-01  -5.08439810e-02   7.59141791e-01  -4.77844928e-01   2.12149087e-01   5.60882349e-02
      1.62781208e-01  -5.75073150e-01  -3.60485665e-01  -1.70070331e-02  -5.72251258e-01  -3.50549638e-01   2.49394158e-01
     UU.T=
      1.00000000e+00  -2.77555756e-17   5.55111512e-17  -8.67361738e-18  -1.11022302e-16  -6.07153217e-17   6.93889390e-17
     -2.77555756e-17   1.00000000e+00   5.55111512e-17  -1.84748050e-16   5.55111512e-17  -6.93889390e-18   8.32667268e-17
      5.55111512e-17   5.55111512e-17   1.00000000e+00   1.45716772e-16  -5.55111512e-17   1.38777878e-16   5.55111512e-17
     -8.67361738e-18  -1.84748050e-16   1.45716772e-16   1.00000000e+00  -1.95156391e-17   1.80411242e-16   8.02309608e-17
     -1.11022302e-16   5.55111512e-17  -5.55111512e-17  -1.95156391e-17   1.00000000e+00   7.28583860e-17   1.11022302e-16
     -6.07153217e-17  -6.93889390e-18   1.38777878e-16   1.80411242e-16   7.28583860e-17   1.00000000e+00  -1.12757026e-16
      6.93889390e-17   8.32667268e-17   5.55111512e-17   8.02309608e-17   1.11022302e-16  -1.12757026e-16   1.00000000e+00

      NB: There's nothing special about this rotation. I purposefully made something 'ugly' to make a worst case scenario...
    */
  SPOSet::ValueMatrix rot_mat(orbitalsetsize, orbitalsetsize);
  rot_mat[0][0] = 8.06061880e-01;
  rot_mat[0][1] = 3.54921598e-01;
  rot_mat[0][2] = -3.40706426e-01;
  rot_mat[0][3] = -5.90163619e-02;
  rot_mat[0][4] = 1.11650454e-01;
  rot_mat[0][5] = -1.99768450e-01;
  rot_mat[0][6] = -2.28818375e-01;
  rot_mat[1][0] = 1.58069821e-02;
  rot_mat[1][1] = 2.10363421e-01;
  rot_mat[1][2] = 2.74922448e-01;
  rot_mat[1][3] = 2.12581764e-01;
  rot_mat[1][4] = 2.64602356e-01;
  rot_mat[1][5] = -6.34971914e-01;
  rot_mat[1][6] = 6.01265560e-01;
  rot_mat[2][0] = 4.43696646e-01;
  rot_mat[2][1] = -6.06912539e-02;
  rot_mat[2][2] = 2.61413193e-01;
  rot_mat[2][3] = -1.98368802e-01;
  rot_mat[2][4] = -6.43234645e-02;
  rot_mat[2][5] = 5.75880430e-01;
  rot_mat[2][6] = 5.96646495e-01;
  rot_mat[3][0] = 1.45865363e-01;
  rot_mat[3][1] = -5.16577220e-01;
  rot_mat[3][2] = -2.09866367e-01;
  rot_mat[3][3] = 5.55699395e-01;
  rot_mat[3][4] = 5.73062990e-01;
  rot_mat[3][5] = 1.74778224e-01;
  rot_mat[3][6] = 8.77170506e-03;
  rot_mat[4][0] = -3.24609748e-01;
  rot_mat[4][1] = 2.89664179e-01;
  rot_mat[4][2] = -7.50613752e-01;
  rot_mat[4][3] = -1.63060005e-01;
  rot_mat[4][4] = 1.70803377e-01;
  rot_mat[4][5] = 1.63784167e-01;
  rot_mat[4][6] = 4.05850414e-01;
  rot_mat[5][0] = 1.32570771e-03;
  rot_mat[5][1] = 3.80299846e-01;
  rot_mat[5][2] = -5.08439810e-02;
  rot_mat[5][3] = 7.59141791e-01;
  rot_mat[5][4] = -4.77844928e-01;
  rot_mat[5][5] = 2.12149087e-01;
  rot_mat[5][6] = 5.60882349e-02;
  rot_mat[6][0] = 1.62781208e-01;
  rot_mat[6][1] = -5.75073150e-01;
  rot_mat[6][2] = -3.60485665e-01;
  rot_mat[6][3] = -1.70070331e-02;
  rot_mat[6][4] = -5.72251258e-01;
  rot_mat[6][5] = -3.50549638e-01;
  rot_mat[6][6] = 2.49394158e-01;
  spo->storeParamsBeforeRotation(); // avoids coefs_copy_ nullptr segfault
  spo->applyRotation(rot_mat, false);

  // Get the data for rotated orbitals
  SPOSet::ValueMatrix psiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_rot(elec_.R.size(), orbitalsetsize);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_rot, dpsiM_rot, d2psiM_rot);

  // Compute the expected value, gradient, and laplacian by hand using the transformation above
  // Check value
  SPOSet::ValueMatrix psiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      psiM_rot_manual[i][j] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        psiM_rot_manual[i][j] += psiM_bare[i][k] * rot_mat[k][j];
    }
  auto check = checkMatrix(psiM_rot_manual, psiM_rot, true);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  // Check grad
  SPOSet::GradMatrix dpsiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      dpsiM_rot_manual[i][j][0] = 0.;
      dpsiM_rot_manual[i][j][1] = 0.;
      dpsiM_rot_manual[i][j][2] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        for (int l = 0; l < 3; l++)
          dpsiM_rot_manual[i][j][l] += dpsiM_bare[i][k][l] * rot_mat[k][j];
    }

  // No checkMatrix for tensors? Gotta do it by hand...
  double res = 0.;
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
      for (int k = 0; k < 3; k++)
        res += std::sqrt(std::norm(dpsiM_rot_manual[i][j][k] - dpsiM_rot[i][j][k]));

  CHECK(res == Approx(0.).epsilon(2e-4)); // increase threshold to accomodate mixed precision.

  // Check laplacian
  SPOSet::ValueMatrix d2psiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      d2psiM_rot_manual[i][j] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        d2psiM_rot_manual[i][j] += d2psiM_bare[i][k] * rot_mat[k][j];
    }

  check = checkMatrix(d2psiM_rot_manual, d2psiM_rot, true, 2e-4);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

} // TEST_CASE

TEST_CASE() [407/537]

qmcplusplus::TEST_CASE	(	"RandomForTest_fillBufferRng_real"	,
		""	[utilities][for_testing]
	)

Definition at line 167 of file test_RandomForTest.cpp.

{
  TestFillBufferRngReal<float> tfbrr_f;
  tfbrr_f();
  TestFillBufferRngReal<double> tfbrr_d;
  tfbrr_d();
}

TEST_CASE() [408/537]

qmcplusplus::TEST_CASE	(	"cuBLAS_LU::computeLogDet_float"	,
		""	[wavefunction][CUDA]
	)

while this working is a good test, in production code its likely we want to widen the matrix M to double and thereby the LU matrix as well.

Definition at line 171 of file test_cuBLAS_LU.cpp.

References batch_size, CHECK(), qmcplusplus::cuBLAS_LU::computeLogDet_batched(), cudaCheck, cudaMemcpyAsync, cudaMemcpyDeviceToHost, cudaMemcpyHostToDevice, cudaStreamSynchronize, dev_log_values(), dev_lu(), dev_lus(), dev_pivots(), hstream, lda, log_values(), lu, lus, n, and pivots.

{
  auto cuda_handles = std::make_unique<testing::CUDAHandles>();
  int n             = 4;
  int lda           = 4;
  int batch_size    = 1;
  auto& hstream     = cuda_handles->hstream;

  // clang-format off
  std::vector<float, CUDAHostAllocator<float>> lu = {7.,      0.28571429,  0.71428571, 0.71428571,
                                                       5.,      3.57142857,  0.12,       -0.44,
                                                       6.,      6.28571429,  -1.04,      -0.46153846,
                                                       6.,      5.28571429,  3.08,       7.46153846};
  // clang-format on
  std::vector<float, CUDAAllocator<float>> dev_lu(lu.size());

  std::vector<float*, CUDAHostAllocator<float*>> lus(batch_size, nullptr);
  lus[0] = dev_lu.data();
  std::vector<float*, CUDAAllocator<float*>> dev_lus(batch_size);

  using StdComp = std::complex<double>;
  std::vector<StdComp, CUDAHostAllocator<StdComp>> log_values(batch_size, 0.0);
  std::vector<StdComp, CUDAAllocator<StdComp>> dev_log_values(batch_size, 0.0);

  std::vector<int, CUDAHostAllocator<int>> pivots = {3, 3, 4, 4};
  std::vector<int, CUDAAllocator<int>> dev_pivots(4);

  // Transfer and run kernel.
  cudaCheck(cudaMemcpyAsync(dev_lu.data(), lu.data(), sizeof(float) * 16, cudaMemcpyHostToDevice, hstream));
  cudaCheck(cudaMemcpyAsync(dev_lus.data(), lus.data(), sizeof(float**), cudaMemcpyHostToDevice, hstream));
  cudaCheck(cudaMemcpyAsync(dev_pivots.data(), pivots.data(), sizeof(int) * 4, cudaMemcpyHostToDevice, hstream));

  // The types of the pointers passed here matter
  cuBLAS_LU::computeLogDet_batched(hstream, n, lda, dev_lus.data(), dev_pivots.data(), dev_log_values.data(),
                                   batch_size);

  cudaCheck(cudaMemcpyAsync(log_values.data(), dev_log_values.data(), sizeof(std::complex<double>) * batch_size,
                            cudaMemcpyDeviceToHost, hstream));
  cudaCheck(cudaStreamSynchronize(hstream));
  CHECK(log_values[0] == ComplexApprox(std::complex<double>{5.267858159063328, 6.283185307179586}));
}

TEST_CASE() [409/537]

qmcplusplus::TEST_CASE	(	"benchmark_DiracMatrixComputeCUDASingle_vs_legacy_256_10"	,
		""	[wavefunction][fermion][.benchmark]
	)

Only runs if [benchmark] tag is passed.

Definition at line 173 of file benchmark_DiracMatrixComputeCUDA.cpp.

References DiracComputeBenchmarkParameters::batch_size, DiracMatrix< T_FP >::invert_transpose(), DiracMatrixComputeCUDA< VALUE_FP >::invert_transpose(), log_values(), qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::Units::meter, DiracComputeBenchmarkParameters::n, DiracComputeBenchmarkParameters::name, queue, and DiracComputeBenchmarkParameters::str().

{
  DiracComputeBenchmarkParameters params;
  params.name       = "Forced Serial Batched CUDA";
  params.n          = 256;
  params.batch_size = 10;

  compute::Queue<PlatformKind::CUDA> queue;
  DiracMatrixComputeCUDA<double> dmcc;

  std::vector<Matrix<double>> spd_mats(params.batch_size, {params.n, params.n});
  std::vector<OffloadPinnedMatrix<double>> pinned_spd_mats(params.batch_size, {params.n, params.n});

  testing::MakeRngSpdMatrix<double> makeRngSpdMatrix;
  for (int im = 0; im < params.batch_size; ++im)
  {
    makeRngSpdMatrix(spd_mats[im]);
    for (int i = 0; i < params.n; ++i)
      for (int j = 0; j < params.n; ++j)
        pinned_spd_mats[im](i, j) = spd_mats[im](i, j);
  }

  std::vector<OffloadPinnedMatrix<double>> pinned_inv_mats(params.batch_size, {params.n, params.n});
  std::vector<OffloadPinnedVector<std::complex<double>>> log_values(params.batch_size);
  for (auto& log_value : log_values)
    log_value.resize(1, {0, 0});

  auto a_mats = makeRefVector<decltype(pinned_spd_mats)::value_type>(pinned_spd_mats);
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats =
      makeRefVector<decltype(pinned_inv_mats)::value_type>(pinned_inv_mats);

  std::vector<bool> compute_mask(params.batch_size, true);
  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] {
      for (int im = 0; im < params.batch_size; ++im)
        dmcc.invert_transpose(queue, pinned_spd_mats[im], pinned_inv_mats[im], log_values[im]);
    });
  };


  DiracMatrix<double> dmat;
  std::vector<Matrix<double>> inv_mats_test(params.batch_size, {params.n, params.n});
  std::vector<std::complex<double>> log_values_test(params.batch_size);

  params.name = "legacy CPU";
  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] {
      for (int im = 0; im < params.batch_size; ++im)
        dmat.invert_transpose(spd_mats[im], inv_mats_test[im], log_values_test[im]);
    });
  };
}

TEST_CASE() [410/537]

qmcplusplus::TEST_CASE	(	"RandomForTest_fillVectorRngReal"	,
		""	[utilities][for_testing]
	)

Definition at line 175 of file test_RandomForTest.cpp.

{
  TestFillVecRngReal<float> tfvrr_f;
  tfvrr_f();
  TestFillVecRngReal<double> tfvrr_d;
  tfvrr_d();
}

TEST_CASE() [411/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald Quasi2D staggered square 2x2"	,
		""	[hamiltonian]
	)

Definition at line 175 of file test_ewald_quasi2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, LRCoulombSingleton::QUASI2D, ParticleSet::R, ParticleSet::setName(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
  //const double vmad_sq = -1.95013246;
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.BoxBConds[2] = false; // ppn
  lattice.ndim = 2;
  lattice.R.diagonal(2.0);
  lattice.R(2,2) = 10;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  int npart = 8;
  elec.setName("e");
  elec.create({npart});
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {1.0, 0.0, 0.0};
  elec.R[2] = {0.0, 1.0, 0.0};
  elec.R[3] = {1.0, 1.0, 0.0};
  elec.R[4] = {0.5, 0.5, 0.0};
  elec.R[5] = {1.5, 0.5, 0.0};
  elec.R[6] = {0.5, 1.5, 0.0};
  elec.R[7] = {1.5, 1.5, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.addTable(elec); // !!!! crucial to compute distance table

  CoulombPBCAA caa(elec, true, false, false);

  const int ntest = 4;
  const double zheight[ntest] = {0, 0.1, 0.5, 3.0};
  const double vmad_sq = -1.95013246;
  const double vmad_bc = -2.7579038;
  const double vmad_ref[ntest] = {vmad_bc, -2.4846003745840357, -2.019557388069959, vmad_sq};
  double val;
  for (int itest=0; itest<ntest; itest++)
  {
    for (int i=npart/2;i<npart;i++)
      elec.R[i][2] = zheight[itest];
    elec.update();
    val = caa.evaluate(elec);
    CHECK(val/npart == Approx(vmad_ref[itest]));
  }
}

TEST_CASE() [412/537]

qmcplusplus::TEST_CASE	(	"Cartesian Tensor evaluateWithHessian subset"	,
		""	[numerics]
	)

Definition at line 180 of file test_cartesian_tensor.cpp.

References CHECK(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::evaluateWithHessian(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getGradYlm(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getHessYlm(), and CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getYlm().

{
  CartesianTensor<double, TinyVector<double, 3>> ct(6);

  TinyVector<double, 3> pt(1.3, 1.2, -0.5);
  ct.evaluateWithHessian(pt);

  //for (int i = 0; i < 35; i++) {
  //  std::cout << "XYZ = " << i << " " << ct.getYlm(i) << " " << ct.getHessYlm(i) <<  std::endl;
  //}

  CHECK(ct.getYlm(0) == Approx(0.282094791774));
  CHECK(ct.getGradYlm(0)[0] == Approx(0));
  CHECK(ct.getGradYlm(0)[1] == Approx(0));
  CHECK(ct.getGradYlm(0)[2] == Approx(0));

  CHECK(ct.getHessYlm(0)(0, 0) == Approx(0));
  CHECK(ct.getHessYlm(0)(0, 1) == Approx(0));
  CHECK(ct.getHessYlm(0)(0, 2) == Approx(0));
  CHECK(ct.getHessYlm(0)(1, 0) == Approx(0));
  CHECK(ct.getHessYlm(0)(1, 1) == Approx(0));
  CHECK(ct.getHessYlm(0)(1, 2) == Approx(0));
  CHECK(ct.getHessYlm(0)(2, 0) == Approx(0));
  CHECK(ct.getHessYlm(0)(2, 1) == Approx(0));
  CHECK(ct.getHessYlm(0)(2, 2) == Approx(0));


  CHECK(ct.getYlm(1) == Approx(0.635183265474));
  CHECK(ct.getGradYlm(1)[0] == Approx(0.488602511903));
  CHECK(ct.getGradYlm(1)[1] == Approx(0));
  CHECK(ct.getGradYlm(1)[2] == Approx(0));

  CHECK(ct.getHessYlm(1)(0, 0) == Approx(0));
  CHECK(ct.getHessYlm(1)(0, 1) == Approx(0));
  CHECK(ct.getHessYlm(1)(0, 2) == Approx(0));
  CHECK(ct.getHessYlm(1)(1, 0) == Approx(0));
  CHECK(ct.getHessYlm(1)(1, 1) == Approx(0));
  CHECK(ct.getHessYlm(1)(1, 2) == Approx(0));
  CHECK(ct.getHessYlm(1)(2, 0) == Approx(0));
  CHECK(ct.getHessYlm(1)(2, 1) == Approx(0));
  CHECK(ct.getHessYlm(1)(2, 2) == Approx(0));


  CHECK(ct.getYlm(15) == Approx(3.12417199136));
  CHECK(ct.getGradYlm(15)[0] == Approx(2.40320922412));
  CHECK(ct.getGradYlm(15)[1] == Approx(5.20695331894));
  CHECK(ct.getGradYlm(15)[2] == Approx(0));

  CHECK(ct.getHessYlm(15)(0, 0) == Approx(0));
  CHECK(ct.getHessYlm(15)(0, 1) == Approx(4.00534870687));
  CHECK(ct.getHessYlm(15)(0, 2) == Approx(0));
  CHECK(ct.getHessYlm(15)(1, 0) == Approx(4.00534870687));
  CHECK(ct.getHessYlm(15)(1, 1) == Approx(4.33912776578));
  CHECK(ct.getHessYlm(15)(1, 2) == Approx(0));
  CHECK(ct.getHessYlm(15)(2, 0) == Approx(0));
  CHECK(ct.getHessYlm(15)(2, 1) == Approx(0));
  CHECK(ct.getHessYlm(15)(2, 2) == Approx(0));


  CHECK(ct.getYlm(32) == Approx(-5.07677948596));
  CHECK(ct.getGradYlm(32)[0] == Approx(-7.81042997841));
  CHECK(ct.getGradYlm(32)[1] == Approx(-4.23064957164));
  CHECK(ct.getGradYlm(32)[2] == Approx(10.1535589719));

  CHECK(ct.getHessYlm(32)(0, 0) == Approx(-6.00802306031));
  CHECK(ct.getHessYlm(32)(0, 1) == Approx(-6.50869164867));
  CHECK(ct.getHessYlm(32)(0, 2) == Approx(15.6208599568));
  CHECK(ct.getHessYlm(32)(1, 0) == Approx(-6.50869164867));
  CHECK(ct.getHessYlm(32)(1, 1) == Approx(0));
  CHECK(ct.getHessYlm(32)(1, 2) == Approx(8.46129914327));
  CHECK(ct.getHessYlm(32)(2, 0) == Approx(15.6208599568));
  CHECK(ct.getHessYlm(32)(2, 1) == Approx(8.46129914327));
  CHECK(ct.getHessYlm(32)(2, 2) == Approx(0));


  CHECK(ct.getYlm(52) == Approx(-1.44809247474));
  CHECK(ct.getGradYlm(52)[0] == Approx(-1.11391728826));
  CHECK(ct.getGradYlm(52)[1] == Approx(-1.20674372895));
  CHECK(ct.getGradYlm(52)[2] == Approx(8.68855484841));

  CHECK(ct.getHessYlm(52)(0, 0) == Approx(0));
  CHECK(ct.getHessYlm(52)(0, 1) == Approx(-0.928264406882));
  CHECK(ct.getHessYlm(52)(0, 2) == Approx(6.68350372955));
  CHECK(ct.getHessYlm(52)(1, 0) == Approx(-0.928264406882));
  CHECK(ct.getHessYlm(52)(1, 1) == Approx(0));
  CHECK(ct.getHessYlm(52)(1, 2) == Approx(7.24046237368));
  CHECK(ct.getHessYlm(52)(2, 0) == Approx(6.68350372955));
  CHECK(ct.getHessYlm(52)(2, 1) == Approx(7.24046237368));
  CHECK(ct.getHessYlm(52)(2, 2) == Approx(-34.7542193937));


  CHECK(ct.getYlm(71) == Approx(-17.3423920977));
  CHECK(ct.getGradYlm(71)[0] == Approx(-53.3612064546));
  CHECK(ct.getGradYlm(71)[1] == Approx(-14.4519934148));
  CHECK(ct.getGradYlm(71)[2] == Approx(34.6847841955));

  CHECK(ct.getHessYlm(71)(0, 0) == Approx(-123.141245664));
  CHECK(ct.getHessYlm(71)(0, 1) == Approx(-44.4676720455));
  CHECK(ct.getHessYlm(71)(0, 2) == Approx(106.722412909));
  CHECK(ct.getHessYlm(71)(1, 0) == Approx(-44.4676720455));
  CHECK(ct.getHessYlm(71)(1, 1) == Approx(0));
  CHECK(ct.getHessYlm(71)(1, 2) == Approx(28.9039868295));
  CHECK(ct.getHessYlm(71)(2, 0) == Approx(106.722412909));
  CHECK(ct.getHessYlm(71)(2, 1) == Approx(28.9039868295));
  CHECK(ct.getHessYlm(71)(2, 2) == Approx(0));
}

TEST_CASE() [413/537]

qmcplusplus::TEST_CASE	(	"RandomForTest_getVecRngReal"	,
		""	[utilities][for_testing]
	)

Definition at line 183 of file test_RandomForTest.cpp.

{
  TestGetVecRngReal<float> tgvrr_f;
  tgvrr_f();
  TestGetVecRngReal<double> tgvrr_d;
  tgvrr_d();
}

TEST_CASE() [414/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald2D tri. in rect."	,
		""	[hamiltonian]
	)

Definition at line 184 of file test_ewald2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), lattice, ParticleSet::R, ParticleSet::setName(), sqrt(), LRCoulombSingleton::STRICT2D, LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  using RealType = QMCTraits::RealType;
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::STRICT2D;
  const double vmad_tri = -1.1061025865191676;
  const RealType alat = std::sqrt(2.0*M_PI/std::sqrt(3));

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.ndim = 2;
  lattice.R = 0.0;
  lattice.R(0, 0) = alat;
  lattice.R(1, 1) = std::sqrt(3)*alat;
  lattice.R(2, 2) = 4.0;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();
  lattice.print(app_log());

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  elec.setName("e");
  elec.create({2});
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {alat/2, static_cast<RealType>(std::sqrt(3))*alat/2, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.addTable(elec); // !!!! crucial with more than 1 particle
  elec.update();
  app_log() << elec.R << std::endl;

  CoulombPBCAA caa = CoulombPBCAA(elec, true, false, false);

  double val = caa.evaluate(elec)/elec.getTotalNum();
  CHECK(val == Approx(vmad_tri));
}

TEST_CASE() [415/537]

qmcplusplus::TEST_CASE	(	"ReferencePoints::Construction"	,
		""	[estimators]
	)

Definition at line 187 of file test_ReferencePoints.cpp.

References approxEquality(), CHECK(), expectedReferencePoints(), generate_test_data, NEReferencePoints::get_points(), makePsets(), and makeTestRPI().

{
  auto rpi = makeTestRPI();
  auto ppr = makePsets();
  NEReferencePoints ref_points(rpi, ppr.pset, ppr.ref_psets);

  if (generate_test_data)
  {
    testing::TestableNEReferencePoints tref_points(ref_points);
    std::cout << "expected_reference_points" << tref_points;
  }

  typename NEReferencePoints::Points expected_reference_points;
  expected_reference_points = expectedReferencePoints();

  for (auto& [key, value] : ref_points.get_points())
  {
    bool coords_match = approxEquality(expected_reference_points[key], value);
    CHECK(coords_match);
  }
}

TEST_CASE() [416/537]

qmcplusplus::TEST_CASE	(	"SpinDensityNew::accumulate"	,
		""	[estimators]
	)

Definition at line 187 of file test_SpinDensityNew.cpp.

References SpinDensityNew::accumulate(), CHECK(), doc, OperatorEstBase::get_data(), Libxml2Document::getRoot(), ValidSpinDensityInput::GRID, iattribute, ispecies, node, okay, Libxml2Document::parseFromString(), pset, REQUIRE(), sdi, sdn, species_set, qmcplusplus::hdf::walkers, and ValidSpinDensityInput::xml.

{
  using MCPWalker = OperatorEstBase::MCPWalker;
  using QMCT      = QMCTraits;

  Libxml2Document doc;
  using input = testing::ValidSpinDensityInput;
  bool okay   = doc.parseFromString(input::xml[input::GRID]);
  REQUIRE(okay);
  xmlNodePtr node = doc.getRoot();
  SpinDensityInput sdi(node);
  SpeciesSet species_set;
  int ispecies = species_set.addSpecies("u");
  ispecies     = species_set.addSpecies("d");
  CHECK(ispecies == 1);
  int iattribute             = species_set.addAttribute("membersize");
  species_set(iattribute, 0) = 1;
  species_set(iattribute, 1) = 1;

  SpinDensityNew sdn(std::move(sdi), species_set);
  std::vector<MCPWalker> walkers;
  int nwalkers = 4;
  for (int iw = 0; iw < nwalkers; ++iw)
    walkers.emplace_back(2);

  std::vector<ParticleSet> psets;

  const SimulationCell simulation_cell;
  for (int iw = 0; iw < nwalkers; ++iw)
  {
    psets.emplace_back(simulation_cell);
    ParticleSet& pset = psets.back();
    pset.create({2});
    pset.R[0] = ParticleSet::PosType(0.00000000, 0.00000000, 0.00000000);
    pset.R[1] = ParticleSet::PosType(1.68658058, 1.68658058, 1.68658058);
  }

  std::vector<TrialWaveFunction> wfns;
  std::vector<QMCHamiltonian> hams;

  auto ref_walkers = makeRefVector<MCPWalker>(walkers);
  auto ref_psets   = makeRefVector<ParticleSet>(psets);
  auto ref_wfns    = makeRefVector<TrialWaveFunction>(wfns);
  auto ref_hams    = makeRefVector<QMCHamiltonian>(hams);

  FakeRandom<OHMMS_PRECISION_FULL> rng;

  sdn.accumulate(ref_walkers, ref_psets, ref_wfns, ref_hams, rng);

  std::vector<QMCT::RealType>& data_ref = sdn.get_data();
  // There should be a check that the discretization of particle locations expressed in lattice coords
  // is correct.  This just checks it hasn't changed from how it was in SpinDensity which lacked testing.
  CHECK(data_ref[555] == 4);
  CHECK(data_ref[1777] == 4);
}

TEST_CASE() [417/537]

qmcplusplus::TEST_CASE	(	"SoA Cartesian Tensor evaluateVGH subset"	,
		""	[numerics]
	)

Definition at line 187 of file test_soa_cartesian_tensor.cpp.

References CHECK(), SoaCartesianTensor< T >::evaluateVGH(), and SoaCartesianTensor< T >::getcXYZ().

{
  SoaCartesianTensor<double> ct(6);

  double x = 1.3;
  double y = 1.2;
  double z = -0.5;
  ct.evaluateVGH(x, y, z);

  const double* XYZ = ct.getcXYZ().data(0);
  const double* gr0 = ct.getcXYZ().data(1);
  const double* gr1 = ct.getcXYZ().data(2);
  const double* gr2 = ct.getcXYZ().data(3);
  const double* h00 = ct.getcXYZ().data(4);
  const double* h01 = ct.getcXYZ().data(5);
  const double* h02 = ct.getcXYZ().data(6);
  const double* h11 = ct.getcXYZ().data(7);
  const double* h12 = ct.getcXYZ().data(8);
  const double* h22 = ct.getcXYZ().data(9);

  CHECK(XYZ[0] == Approx(0.282094791774));
  CHECK(gr0[0] == Approx(0));
  CHECK(gr1[0] == Approx(0));
  CHECK(gr2[0] == Approx(0));

  CHECK(h00[0] == Approx(0));
  CHECK(h01[0] == Approx(0));
  CHECK(h02[0] == Approx(0));
  CHECK(h11[0] == Approx(0));
  CHECK(h12[0] == Approx(0));
  CHECK(h22[0] == Approx(0));


  CHECK(XYZ[1] == Approx(0.635183265474));
  CHECK(gr0[1] == Approx(0.488602511903));
  CHECK(gr1[1] == Approx(0));
  CHECK(gr2[1] == Approx(0));

  CHECK(h00[1] == Approx(0));
  CHECK(h01[1] == Approx(0));
  CHECK(h02[1] == Approx(0));
  CHECK(h11[1] == Approx(0));
  CHECK(h12[1] == Approx(0));
  CHECK(h22[1] == Approx(0));


  CHECK(XYZ[15] == Approx(3.12417199136));
  CHECK(gr0[15] == Approx(2.40320922412));
  CHECK(gr1[15] == Approx(5.20695331894));
  CHECK(gr2[15] == Approx(0));

  CHECK(h00[15] == Approx(0));
  CHECK(h01[15] == Approx(4.00534870687));
  CHECK(h02[15] == Approx(0));
  CHECK(h11[15] == Approx(4.33912776578));
  CHECK(h12[15] == Approx(0));
  CHECK(h22[15] == Approx(0));


  CHECK(XYZ[32] == Approx(-5.07677948596));
  CHECK(gr0[32] == Approx(-7.81042997841));
  CHECK(gr1[32] == Approx(-4.23064957164));
  CHECK(gr2[32] == Approx(10.1535589719));

  CHECK(h00[32] == Approx(-6.00802306031));
  CHECK(h01[32] == Approx(-6.50869164867));
  CHECK(h02[32] == Approx(15.6208599568));
  CHECK(h11[32] == Approx(0));
  CHECK(h12[32] == Approx(8.46129914327));
  CHECK(h22[32] == Approx(0));


  CHECK(XYZ[52] == Approx(-1.44809247474));
  CHECK(gr0[52] == Approx(-1.11391728826));
  CHECK(gr1[52] == Approx(-1.20674372895));
  CHECK(gr2[52] == Approx(8.68855484841));

  CHECK(h00[52] == Approx(0));
  CHECK(h01[52] == Approx(-0.928264406882));
  CHECK(h02[52] == Approx(6.68350372955));
  CHECK(h11[52] == Approx(0));
  CHECK(h12[52] == Approx(7.24046237368));
  CHECK(h22[52] == Approx(-34.7542193937));


  CHECK(XYZ[71] == Approx(-17.3423920977));
  CHECK(gr0[71] == Approx(-53.3612064546));
  CHECK(gr1[71] == Approx(-14.4519934148));
  CHECK(gr2[71] == Approx(34.6847841955));

  CHECK(h00[71] == Approx(-123.141245664));
  CHECK(h01[71] == Approx(-44.4676720455));
  CHECK(h02[71] == Approx(106.722412909));
  CHECK(h11[71] == Approx(0));
  CHECK(h12[71] == Approx(28.9039868295));
  CHECK(h22[71] == Approx(0));
}

TEST_CASE() [418/537]

qmcplusplus::TEST_CASE	(	"SpaceGrid::Basic"	,
		""	[estimators]
	)

Definition at line 188 of file test_NESpaceGrid.cpp.

References ParticleSet::addTable(), ParticleSet::applyMinimumImage(), CHECK(), comm, OHMMS::Controller, ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), OHMMS_DIM, SpaceGridEnv< VALID >::pset_elec_, SpaceGridEnv< VALID >::pset_ions_, ParticleSet::R, SpaceGridEnv< VALID >::ref_points_, Matrix< T, Alloc >::resize(), SpaceGridEnv< VALID >::sgi_, and ParticleSet::update().

{
  using Input = testing::ValidSpaceGridInput;
  Communicate* comm;
  comm = OHMMS::Controller;
  testing::SpaceGridEnv<Input::valid::ORIGIN> sge(comm);
  int num_values = 3;
  NESpaceGrid<Real> space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, true);
  using NES         = testing::NESpaceGridTests<double>;
  auto buffer_start = NES::getBufferStart(space_grid);
  auto buffer_end   = NES::getBufferEnd(space_grid);
  space_grid.write_description(std::cout, std::string(""));
  auto& sgi = *(sge.sgi_);
  auto& agr = sgi.get_axis_grids();
  for (int id = 0; id < OHMMS_DIM; ++id)
    CHECK(NES::getOdu(space_grid)[id] == agr[id].odu);
  //CHECK(buffer_start == 0);
  //CHECK(buffer_end == 23999);

  CHECK(space_grid.nDomains() == 8000);

  CHECK(space_grid.getDataVector().size() == 24000);

  Matrix<Real> values;
  values.resize(sge.pset_elec_.getTotalNum(), num_values);

  for (int ip = 0; ip < sge.pset_elec_.getTotalNum(); ++ip)
    for (int iv = 0; iv < num_values; ++iv)
      values(ip, iv) = ip + 0.1 * iv;

  const int ei_tid = sge.pset_elec_.addTable(sge.pset_ions_);
  sge.pset_elec_.update();
  sge.pset_ions_.update();

  std::vector<bool> p_outside(8, false);
  space_grid.accumulate(sge.pset_elec_.R, values, p_outside, sge.pset_elec_.getDistTableAB(ei_tid));

  // check that what's in data_pool is what is expected.
  const auto& grid_data = NES::getData(space_grid);

  auto tensorAccessor = [](const auto& grid_data, int i, int j, int k, int iv) {
    return grid_data[1200 * i + 60 * j + 3 * k + iv];
  };

  CHECK(tensorAccessor(grid_data, 10, 17, 9, 0) == Approx(2.0));
  CHECK(tensorAccessor(grid_data, 10, 17, 9, 1) == Approx(2.1));
  CHECK(tensorAccessor(grid_data, 10, 17, 9, 2) == Approx(2.2));
  CHECK(tensorAccessor(grid_data, 12, 15, 7, 0) == Approx(4.0));
  CHECK(tensorAccessor(grid_data, 12, 15, 7, 1) == Approx(4.1));
  CHECK(tensorAccessor(grid_data, 12, 15, 7, 2) == Approx(4.2));
  CHECK(tensorAccessor(grid_data, 12, 16, 11, 0) == Approx(3.0));
  CHECK(tensorAccessor(grid_data, 12, 16, 11, 1) == Approx(3.1));
  CHECK(tensorAccessor(grid_data, 12, 16, 11, 2) == Approx(3.2));
  CHECK(tensorAccessor(grid_data, 13, 11, 15, 0) == Approx(6.0));
  CHECK(tensorAccessor(grid_data, 13, 11, 15, 1) == Approx(6.1));
  CHECK(tensorAccessor(grid_data, 13, 11, 15, 2) == Approx(6.2));
  CHECK(tensorAccessor(grid_data, 14, 13, 13, 0) == Approx(1.0));
  CHECK(tensorAccessor(grid_data, 14, 13, 13, 1) == Approx(1.2));
  CHECK(tensorAccessor(grid_data, 14, 13, 13, 2) == Approx(1.4));
  CHECK(tensorAccessor(grid_data, 15, 11, 10, 0) == Approx(7.0));
  CHECK(tensorAccessor(grid_data, 15, 11, 10, 1) == Approx(7.1));
  CHECK(tensorAccessor(grid_data, 15, 11, 10, 2) == Approx(7.2));
  CHECK(tensorAccessor(grid_data, 17, 12, 9, 0) == Approx(5.0));
  CHECK(tensorAccessor(grid_data, 17, 12, 9, 1) == Approx(5.1));
  CHECK(tensorAccessor(grid_data, 17, 12, 9, 2) == Approx(5.2));
  // new pset R's
  // check again
  auto min_R =
      ParticleSet::ParticlePos{{-0.6759092808, 0.835668385, 1.985307097},   {0.09710352868, -0.76751858, -1.89306891},
                               {-0.5605484247, -0.9578875303, 1.476860642}, {2.585144997, 1.862680197, 3.282609463},
                               {-0.1961335093, 1.111888766, -0.578481257},  {1.794641614, 1.6000278, -0.9474347234},
                               {2.157717228, 0.9254754186, 2.263158321},    {1.883366346, 2.136350632, 3.188981533}};
  sge.pset_elec_.applyMinimumImage(min_R);
  sge.pset_elec_.R = min_R;

  sge.pset_elec_.update();

  std::vector<bool> p_outside_2(8, false);
  space_grid.accumulate(sge.pset_elec_.R, values, p_outside_2, sge.pset_elec_.getDistTableAB(ei_tid));

  CHECK(tensorAccessor(grid_data, 1, 13, 15, 0) == Approx(2.0));
  CHECK(tensorAccessor(grid_data, 1, 13, 15, 1) == Approx(2.1));
  CHECK(tensorAccessor(grid_data, 1, 13, 15, 2) == Approx(2.2));
  CHECK(tensorAccessor(grid_data, 2, 6, 7, 0) == Approx(5.0));
  CHECK(tensorAccessor(grid_data, 2, 6, 7, 1) == Approx(5.1));
  CHECK(tensorAccessor(grid_data, 2, 6, 7, 2) == Approx(5.2));
  CHECK(tensorAccessor(grid_data, 4, 0, 11, 1) == Approx(0.1));
  CHECK(tensorAccessor(grid_data, 4, 0, 11, 2) == Approx(0.2));
  CHECK(tensorAccessor(grid_data, 10, 17, 9, 0) == Approx(2.0));
  CHECK(tensorAccessor(grid_data, 10, 17, 9, 1) == Approx(2.1));
  CHECK(tensorAccessor(grid_data, 10, 17, 9, 2) == Approx(2.2));
  CHECK(tensorAccessor(grid_data, 12, 0, 18, 0) == Approx(7.0));
  CHECK(tensorAccessor(grid_data, 12, 0, 18, 1) == Approx(7.1));
  CHECK(tensorAccessor(grid_data, 12, 0, 18, 2) == Approx(7.2));
  CHECK(tensorAccessor(grid_data, 12, 13, 0, 0) == Approx(6.0));
  CHECK(tensorAccessor(grid_data, 12, 13, 0, 1) == Approx(6.1));
  CHECK(tensorAccessor(grid_data, 12, 13, 0, 2) == Approx(6.2));
  CHECK(tensorAccessor(grid_data, 12, 15, 7, 0) == Approx(4.0));
  CHECK(tensorAccessor(grid_data, 12, 15, 7, 1) == Approx(4.1));
  CHECK(tensorAccessor(grid_data, 12, 15, 7, 2) == Approx(4.2));
  CHECK(tensorAccessor(grid_data, 12, 16, 11, 0) == Approx(3.0));
  CHECK(tensorAccessor(grid_data, 12, 16, 11, 1) == Approx(3.1));
  CHECK(tensorAccessor(grid_data, 12, 16, 11, 2) == Approx(3.2));
  CHECK(tensorAccessor(grid_data, 13, 1, 6, 0) == Approx(1.0));
  CHECK(tensorAccessor(grid_data, 13, 1, 6, 1) == Approx(1.1));
  CHECK(tensorAccessor(grid_data, 13, 1, 6, 2) == Approx(1.2));
  CHECK(tensorAccessor(grid_data, 13, 11, 15, 0) == Approx(6.0));
  CHECK(tensorAccessor(grid_data, 13, 11, 15, 1) == Approx(6.1));
  CHECK(tensorAccessor(grid_data, 13, 11, 15, 2) == Approx(6.2));
  CHECK(tensorAccessor(grid_data, 13, 17, 1, 0) == Approx(3.0));
  CHECK(tensorAccessor(grid_data, 13, 17, 1, 1) == Approx(3.1));
  CHECK(tensorAccessor(grid_data, 13, 17, 1, 2) == Approx(3.2));
  CHECK(tensorAccessor(grid_data, 14, 12, 4, 0) == Approx(4.0));
  CHECK(tensorAccessor(grid_data, 14, 12, 4, 1) == Approx(4.1));
  CHECK(tensorAccessor(grid_data, 14, 12, 4, 2) == Approx(4.2));
  CHECK(tensorAccessor(grid_data, 14, 13, 13, 0) == Approx(1.0));
  CHECK(tensorAccessor(grid_data, 14, 13, 13, 1) == Approx(1.2));
  CHECK(tensorAccessor(grid_data, 14, 13, 13, 2) == Approx(1.4));
  CHECK(tensorAccessor(grid_data, 15, 11, 10, 0) == Approx(7.0));
  CHECK(tensorAccessor(grid_data, 15, 11, 10, 1) == Approx(7.1));
  CHECK(tensorAccessor(grid_data, 15, 11, 10, 2) == Approx(7.2));
  CHECK(tensorAccessor(grid_data, 17, 12, 9, 0) == Approx(5.0));
  CHECK(tensorAccessor(grid_data, 17, 12, 9, 1) == Approx(5.1));
  CHECK(tensorAccessor(grid_data, 17, 12, 9, 2) == Approx(5.2));
}

TEST_CASE() [419/537]

qmcplusplus::TEST_CASE	(	"OmpBLAS gemv"	,
		""	[SYCL]
	)

Definition at line 189 of file test_syclBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M           = 137;
  const int N           = 79;
  const int batch_count = 23;

  // Non-batched test
  std::cout << "Testing TRANS gemv" << std::endl;
  test_gemv<float>(M, N, 'T');
  test_gemv<double>(M, N, 'T');
#if defined(QMC_COMPLEX)
  test_gemv<std::complex<float>>(N, M, 'T');
  test_gemv<std::complex<double>>(N, M, 'T');
#endif
  // Batched Test
  std::cout << "Testing TRANS gemv_batched" << std::endl;
  test_gemv_batched<float>(M, N, 'T', batch_count);
  test_gemv_batched<double>(M, N, 'T', batch_count);
#if defined(QMC_COMPLEX)
  test_gemv_batched<std::complex<float>>(N, M, 'T', batch_count);
  test_gemv_batched<std::complex<double>>(N, M, 'T', batch_count);
#endif
}

TEST_CASE() [420/537]

qmcplusplus::TEST_CASE	(	"DiracMatrixComputeCUDA_large_determinants_against_legacy"	,
		""	[wavefunction][fermion]
	)

Definition at line 189 of file test_DiracMatrixComputeCUDA.cpp.

References check_matrix_result, CHECKED_ELSE(), checkMatrix(), DiracMatrix< T_FP >::invert_transpose(), log_values(), qmcplusplus::testing::makeRngSpdMatrix(), DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), n, queue, and Matrix< T, Alloc >::resize().

{
  int n = 64;
  compute::Queue<PlatformKind::CUDA> queue;
  DiracMatrixComputeCUDA<double> dmcc;

  Matrix<double> mat_spd;
  mat_spd.resize(n, n);
  testing::MakeRngSpdMatrix<double> makeRngSpdMatrix;
  makeRngSpdMatrix(mat_spd);
  // You would hope you could do this
  // OffloadPinnedMatrix<double> mat_a(mat_spd);
  // But you can't
  OffloadPinnedMatrix<double> mat_a(n, n);
  for (int i = 0; i < n; ++i)
    for (int j = 0; j < n; ++j)
      mat_a(i, j) = mat_spd(i, j);

  Matrix<double> mat_spd2;
  mat_spd2.resize(n, n);
  makeRngSpdMatrix(mat_spd2);
  // You would hope you could do this
  // OffloadPinnedMatrix<double> mat_a(mat_spd);
  // But you can't
  OffloadPinnedMatrix<double> mat_a2(n, n);
  for (int i = 0; i < n; ++i)
    for (int j = 0; j < n; ++j)
      mat_a2(i, j) = mat_spd2(i, j);

  OffloadPinnedVector<std::complex<double>> log_values;
  log_values.resize(2);
  OffloadPinnedMatrix<double> inv_mat_a;
  inv_mat_a.resize(n, n);
  OffloadPinnedMatrix<double> inv_mat_a2;
  inv_mat_a2.resize(n, n);

  RefVector<const OffloadPinnedMatrix<double>> a_mats{mat_a, mat_a2};
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats{inv_mat_a, inv_mat_a2};

  dmcc.mw_invertTranspose(queue, a_mats, inv_a_mats, log_values);

  DiracMatrix<double> dmat;
  Matrix<double> inv_mat_test(n, n);
  std::complex<double> det_log_value;
  dmat.invert_transpose(mat_spd, inv_mat_test, det_log_value);

  auto check_matrix_result = checkMatrix(inv_mat_a, inv_mat_test);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  dmat.invert_transpose(mat_spd2, inv_mat_test, det_log_value);
  check_matrix_result = checkMatrix(inv_mat_a2, inv_mat_test);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [421/537]

qmcplusplus::TEST_CASE	(	"Hybridrep SPO from HDF diamond_2x1x1"	,
		""	[wavefunction]
	)

Definition at line 191 of file test_hybridrep.cpp.

References abs(), SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), EinsplineSetBuilder::createSPOSetFromXML(), doc, dot(), qmcplusplus::Units::charge::e, ParticleSet::getDistTable(), ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and ParticleSet::update().

{
  Communicate* c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  // diamondC_2x1x1
  lattice.R = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({4});
  ions_.R[0]              = {0.0, 0.0, 0.0};
  ions_.R[1]              = {1.68658058, 1.68658058, 1.68658058};
  ions_.R[2]              = {3.37316115, 3.37316115, 0.0};
  ions_.R[3]              = {5.05974173, 5.05974173, 1.68658058};
  SpeciesSet& ion_species = ions_.getSpeciesSet();
  int C_Idx               = ion_species.addSpecies("C");
  int C_chargeIdx         = ion_species.addAttribute("charge");
  int cutoffIdx           = ion_species.addAttribute("cutoff_radius");
  int lmaxIdx             = ion_species.addAttribute("lmax");

  ion_species(C_chargeIdx, C_Idx) = 4;
  ion_species(cutoffIdx, C_Idx)   = 0.9;
  ion_species(lmaxIdx, C_Idx)     = 3;

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({3});
  elec_.R[0]                 = {0.4, 0.0, 0.0};
  elec_.R[1]                 = {0.0, 1.0, 0.0};
  elec_.R[2]                 = {0.0, 0.5, 0.5};
  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  //diamondC_2x1x1
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float" size="4" hybridrep="yes"/>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr ein1 = xmlFirstElementChild(root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  ions_.update();
  elec_.update();

  ParticleSet::RealType r;
  ParticleSet::PosType dr;
  elec_.getDistTable(0).get_first_neighbor(0, r, dr, false);
  app_log() << std::setprecision(14) << "check r^2 against dr^2. "
            << "r = " << r << " dr = " << dr << std::endl;
  app_log() << "abs(r^2 - dr^2) = " << std::abs(r * r - dot(dr, dr))
            << " epsilon = " << std::numeric_limits<double>::epsilon() << std::endl;
#if defined(MIXED_PRECISION)
  REQUIRE(std::abs(r * r - dot(dr, dr)) < std::numeric_limits<double>::epsilon() * 1e8);
#else
  REQUIRE(std::abs(r * r - dot(dr, dr)) < std::numeric_limits<double>::epsilon());
#endif

  /* for vgl
   * In DiracDeterminant, these psiM, dpsiM, and d2psiM 
   * are always sized to elec_.R.size() x elec_.R.size()
   * Using the same sizes for these. This tests the case 
   * that spo->OrbitalSetSize > elec_.R.size()
   */
  SPOSet::ValueMatrix psiM(elec_.R.size(), elec_.R.size());
  SPOSet::GradMatrix dpsiM(elec_.R.size(), elec_.R.size());
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), elec_.R.size());
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

#if defined(QMC_COMPLEX)
  using ValueType = SPOSet::ValueType;
  // electron 0
  // value
  CHECK(psiM[0][0] == ComplexApprox(ValueType{0.6776432991, 0.6776432991}));
  CHECK(psiM[0][1] == ComplexApprox(ValueType{1.0759553909, 1.0762499571}));
  // grad
  CHECK(dpsiM[0][0][0] == ComplexApprox(ValueType{0.8782411218, 0.878241539}));
  CHECK(dpsiM[0][0][1] == ComplexApprox(ValueType{0.004904394, 0.0049043936}));
  CHECK(dpsiM[0][0][2] == ComplexApprox(ValueType{-0.0049044029, -0.0049044029}));
  CHECK(dpsiM[0][1][0] == ComplexApprox(ValueType{1.1041458845, 1.1067043543}));
  CHECK(dpsiM[0][1][1] == ComplexApprox(ValueType{0.6333346963, 0.6384321451}));
  CHECK(dpsiM[0][1][2] == ComplexApprox(ValueType{-0.6333346963, -0.6384321451}));
  // lapl
  CHECK(d2psiM[0][0] == ComplexApprox(ValueType{4.0779185295, 4.0779790878}).epsilon(1e-4));
  CHECK(d2psiM[0][1] == ComplexApprox(ValueType{-0.7860302329, -0.7897151113}).epsilon(1e-4));

  // electron 1
  // value
  CHECK(psiM[1][0] == ComplexApprox(ValueType{0.9008999467, 0.9008999467}));
  CHECK(psiM[1][1] == ComplexApprox(ValueType{1.2383049726, 1.2383049726}));
  // grad
  CHECK(dpsiM[1][0][0] == ComplexApprox(ValueType{0.0025820041, 0.0025820041}));
  CHECK(dpsiM[1][0][1] == ComplexApprox(ValueType{-0.1880052537, -0.1880052537}));
  CHECK(dpsiM[1][0][2] == ComplexApprox(ValueType{-0.0025404284, -0.0025404284}));
  CHECK(dpsiM[1][1][0] == ComplexApprox(ValueType{0.1069662273, 0.1069453433}));
  CHECK(dpsiM[1][1][1] == ComplexApprox(ValueType{-0.4364597797, -0.43649593}));
  CHECK(dpsiM[1][1][2] == ComplexApprox(ValueType{-0.106951952, -0.1069145575}));
  // lapl
  CHECK(d2psiM[1][0] == ComplexApprox(ValueType{-1.3757134676, -1.3757134676}));
  CHECK(d2psiM[1][1] == ComplexApprox(ValueType{-2.4803137779, -2.4919104576}));

  // electron 2
  // value
  CHECK(psiM[2][0] == ComplexApprox(ValueType{0.8841851282, 0.8841851282}));
  CHECK(psiM[2][1] == ComplexApprox(ValueType{1.0331713017, 1.0291547321}));
  // grad
  CHECK(dpsiM[2][0][0] == ComplexApprox(ValueType{0.0688574613, 0.0688574613}));
  CHECK(dpsiM[2][0][1] == ComplexApprox(ValueType{0.2735091889, 0.2735091889}));
  CHECK(dpsiM[2][0][2] == ComplexApprox(ValueType{0.2666900514, 0.2666900514}));
  CHECK(dpsiM[2][1][0] == ComplexApprox(ValueType{0.5398793935, 0.5376840012}));
  CHECK(dpsiM[2][1][1] == ComplexApprox(ValueType{0.7525391523, 0.7550587239}));
  CHECK(dpsiM[2][1][2] == ComplexApprox(ValueType{-0.1224437827, -0.1228616516}));
  // lapl
  CHECK(d2psiM[2][0] == ComplexApprox(ValueType{-1.1799273657, -1.2044699918}).epsilon(1e-4));
  CHECK(d2psiM[2][1] == ComplexApprox(ValueType{-2.0339757673, -1.885562226}).epsilon(1e-4));
#endif

  // test batched interfaces
  ParticleSet elec_2(elec_);
  // interchange positions
  elec_2.R[0] = elec_.R[1];
  elec_2.R[1] = elec_.R[0];
  elec_2.update();
  RefVectorWithLeader<ParticleSet> p_list(elec_);
  p_list.push_back(elec_);
  p_list.push_back(elec_2);

  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo);
  spo_list.push_back(*spo);
  spo_list.push_back(*spo_2);

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec_.createResource(pset_res);
  spo->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

  SPOSet::ValueVector psi(spo->getOrbitalSetSize());
  SPOSet::GradVector dpsi(spo->getOrbitalSetSize());
  SPOSet::ValueVector d2psi(spo->getOrbitalSetSize());
  SPOSet::ValueVector psi_2(spo->getOrbitalSetSize());
  SPOSet::GradVector dpsi_2(spo->getOrbitalSetSize());
  SPOSet::ValueVector d2psi_2(spo->getOrbitalSetSize());

  RefVector<SPOSet::ValueVector> psi_v_list;
  RefVector<SPOSet::GradVector> dpsi_v_list;
  RefVector<SPOSet::ValueVector> d2psi_v_list;

  psi_v_list.push_back(psi);
  psi_v_list.push_back(psi_2);
  dpsi_v_list.push_back(dpsi);
  dpsi_v_list.push_back(dpsi_2);
  d2psi_v_list.push_back(d2psi);
  d2psi_v_list.push_back(d2psi_2);

  spo->mw_evaluateVGL(spo_list, p_list, 0, psi_v_list, dpsi_v_list, d2psi_v_list);
#if defined(QMC_COMPLEX)
  using ValueType = SPOSet::ValueType;
  // value
  CHECK(psi_v_list[1].get()[0] == ComplexApprox(ValueType{0.9008999467, 0.9008999467}));
  CHECK(psi_v_list[1].get()[1] == ComplexApprox(ValueType{1.2383049726, 1.2383049726}));
  // grad
  CHECK(dpsi_v_list[1].get()[0][0] == ComplexApprox(ValueType{0.0025820041, 0.0025820041}));
  CHECK(dpsi_v_list[1].get()[0][1] == ComplexApprox(ValueType{-0.1880052537, -0.1880052537}));
  CHECK(dpsi_v_list[1].get()[0][2] == ComplexApprox(ValueType{-0.0025404284, -0.0025404284}));
  CHECK(dpsi_v_list[1].get()[1][0] == ComplexApprox(ValueType{0.1069662273, 0.1069453433}));
  CHECK(dpsi_v_list[1].get()[1][1] == ComplexApprox(ValueType{-0.4364597797, -0.43649593}));
  CHECK(dpsi_v_list[1].get()[1][2] == ComplexApprox(ValueType{-0.106951952, -0.1069145575}));
  // lapl
  CHECK(d2psi_v_list[1].get()[0] == ComplexApprox(ValueType{-1.3757134676, -1.3757134676}));
  CHECK(d2psi_v_list[1].get()[1] == ComplexApprox(ValueType{-2.4803137779, -2.4919104576}));
#endif
}

TEST_CASE() [422/537]

qmcplusplus::TEST_CASE	(	"RandomForTest_fillBufferRngComplex"	,
		""	[utilities][for_testing]
	)

Definition at line 191 of file test_RandomForTest.cpp.

{
  TestFillBufferRngComplex<std::complex<float>> tfbrc_f;
  tfbrc_f();
  TestFillBufferRngComplex<std::complex<double>> tfbrc_d;
  tfbrc_d();
}

TEST_CASE() [423/537]

qmcplusplus::TEST_CASE	(	"test_timer_nested_profile_two_children"	,
		""	[utilities]
	)

Definition at line 193 of file test_timer.cpp.

References TimerManager< TIMER >::collate_stack_profile(), convert_to_ns(), TimerManager< TIMER >::createTimer(), doc, Libxml2Document::dump(), Libxml2Document::getRoot(), TimerManager< TIMER >::StackProfileData::names, Libxml2Document::newDoc(), TimerManager< TIMER >::output_timing(), REQUIRE(), qmcplusplus::Units::time::s, TimerManager< TIMER >::set_timer_threshold(), TimerType< CLOCK >::start(), TimerType< CLOCK >::stop(), and timer_level_fine.

{
  FakeTimerManager tm;
  tm.set_timer_threshold(timer_level_fine);
  FakeTimer* t1 = tm.createTimer("timer1");
  FakeTimer* t2 = tm.createTimer("timer2");
  FakeTimer* t3 = tm.createTimer("timer3");

  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.1s);
  t1->start();
  t2->start();
  t2->stop();
  t3->start();
  t3->stop();
  t1->stop();

  FakeTimerManager::StackProfileData p2;
  tm.collate_stack_profile(NULL, p2);

#ifdef ENABLE_TIMERS
  REQUIRE(p2.names.size() == 3);
  REQUIRE(p2.names[0] == "timer1");
  REQUIRE(p2.names[1] == "timer1/timer2");
  REQUIRE(p2.names[2] == "timer1/timer3");
#endif


  Libxml2Document doc;
  doc.newDoc("resources");
  tm.output_timing(NULL, doc, doc.getRoot());
  doc.dump("tmp.xml");
  // To really test this, should read the file in and inspect the contents.
  // For now, it makes for quick iterations on writing the file.
}

TEST_CASE() [424/537]

qmcplusplus::TEST_CASE	(	"RandomForTest_fillVecRngComplex"	,
		""	[utilities][for_testing]
	)

Definition at line 199 of file test_RandomForTest.cpp.

{
  TestFillVecRngComplex<std::complex<float>> tfvrc_f;
  tfvrc_f();
  TestFillVecRngComplex<std::complex<double>> tfvrc_d;
  tfvrc_d();
}

TEST_CASE() [425/537]

qmcplusplus::TEST_CASE	(	"fillfromText"	,
		""	[drivers]
	)

Definition at line 199 of file test_QMCCostFunctionBatched.cpp.

References fill_from_text(), and get_diamond_fill_data().

{
  FillData fd;

  // Generated from short-diamondC_1x1x1_pp-opt_sdj-1-16 with 1 thread and 10 samples
  // And the bsplines sizes were reduced from 8 to 4 to give a total of 12 parameters
  get_diamond_fill_data(fd);

  // Test for 1 and 2 crowds (threads)
  for (int num_opt_crowds = 1; num_opt_crowds < 3; num_opt_crowds++)
  {
    fill_from_text(num_opt_crowds, fd);
  }
}

TEST_CASE() [426/537]

qmcplusplus::TEST_CASE	(	"fccz h3"	,
		""	[hamiltonian]
	)

Definition at line 202 of file test_force_ewald.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombDerivHandler, LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), ForceChiesaPBCAA::evaluate(), ForceBase::getForces(), ForceBase::getForcesIonIon(), ParticleSet::getSpeciesSet(), ForceChiesaPBCAA::InitMatrix(), lattice, ParticleSet::R, ParticleSet::resetGroups(), ForceBase::setAddIonIon(), ParticleSet::setName(), and ParticleSet::update().

{
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(3.77945227);
  lattice.LR_dim_cutoff = 40;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({3});
  ions.R[0]                     = {0.0, 0.0, 0.0};
  ions.R[1]                     = {1.6, 1.6, 1.88972614};
  ions.R[2]                     = {1.4, 0.0, 0.0};
  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  ions.createSK();

  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.5, 0.0, 0.0};
  elec.R[1]                  = {0.0, 0.5, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;
  elec.createSK();

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  ions.resetGroups();
  elec.resetGroups();

  LRCoulombSingleton::CoulombHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombHandler->initBreakup(ions);
  LRCoulombSingleton::CoulombDerivHandler = std::make_unique<EwaldHandler3D>(ions);
  LRCoulombSingleton::CoulombDerivHandler->initBreakup(ions);

  ForceChiesaPBCAA force(ions, elec);
  force.setAddIonIon(false);

  //Ion-Ion forces are validated against Quantum Espresso's ewald method:
  CHECK(force.getForcesIonIon()[0][0] == Approx(-0.37660901));
  CHECK(force.getForcesIonIon()[0][1] == Approx(-0.02283659));
  CHECK(force.getForcesIonIon()[0][2] == Approx(0.0000000));
  CHECK(force.getForcesIonIon()[1][0] == Approx(0.04012282));
  CHECK(force.getForcesIonIon()[1][1] == Approx(0.066670175));
  CHECK(force.getForcesIonIon()[1][2] == Approx(0.0000000));
  CHECK(force.getForcesIonIon()[2][0] == Approx(0.336486185));
  CHECK(force.getForcesIonIon()[2][1] == Approx(-0.04383358));
  CHECK(force.getForcesIonIon()[2][2] == Approx(0.0000000));

  elec.update();
  force.InitMatrix();
  force.evaluate(elec);
  //Electron-Ion forces are unvalidated externally:
  CHECK(force.getForces()[0][0] == Approx(3.959178977));
  CHECK(force.getForces()[0][1] == Approx(3.959178977));
  CHECK(force.getForces()[0][2] == Approx(0.000000000));
  CHECK(force.getForces()[1][0] == Approx(-0.078308730));
  CHECK(force.getForces()[1][1] == Approx(-0.078308730));
  CHECK(force.getForces()[1][2] == Approx(0.000000000));
  CHECK(force.getForces()[2][0] == Approx(-1.4341388802));
  CHECK(force.getForces()[2][1] == Approx(0.1379375923));
  CHECK(force.getForces()[2][2] == Approx(0.000000000));

  LRCoulombSingleton::CoulombHandler.reset(nullptr);
  LRCoulombSingleton::CoulombDerivHandler.reset(nullptr);
}

TEST_CASE() [427/537]

qmcplusplus::TEST_CASE	(	"Pair Correlation Pair Index"	,
		""	[hamiltonian]
	)

Definition at line 204 of file test_PairCorrEstimator.cpp.

References PairCorrEstimator::gen_pair_id(), and REQUIRE().

{
  // Check generation of pair id for 2 species groups
  REQUIRE(PairCorrEstimator::gen_pair_id(0, 0, 2) == 0);
  REQUIRE(PairCorrEstimator::gen_pair_id(0, 1, 2) == 1);
  REQUIRE(PairCorrEstimator::gen_pair_id(1, 0, 2) == 1);
  REQUIRE(PairCorrEstimator::gen_pair_id(1, 1, 2) == 2);

  // Check generation of pair id for 3 species groups
  REQUIRE(PairCorrEstimator::gen_pair_id(0, 0, 3) == 0);
  REQUIRE(PairCorrEstimator::gen_pair_id(0, 1, 3) == 1);
  REQUIRE(PairCorrEstimator::gen_pair_id(0, 2, 3) == 2);
  REQUIRE(PairCorrEstimator::gen_pair_id(1, 0, 3) == 1);
  REQUIRE(PairCorrEstimator::gen_pair_id(1, 1, 3) == 3);
  REQUIRE(PairCorrEstimator::gen_pair_id(1, 2, 3) == 4);
  REQUIRE(PairCorrEstimator::gen_pair_id(2, 0, 3) == 2);
  REQUIRE(PairCorrEstimator::gen_pair_id(2, 1, 3) == 4);
  REQUIRE(PairCorrEstimator::gen_pair_id(2, 2, 3) == 5);
}

TEST_CASE() [428/537]

qmcplusplus::TEST_CASE	(	"RandomForTest_getVecRngComplex"	,
		""	[utilities][for_testing]
	)

Definition at line 207 of file test_RandomForTest.cpp.

{
  TestGetVecRngComplex<std::complex<float>> tgvrc_f;
  tgvrc_f();
  TestGetVecRngComplex<std::complex<double>> tgvrc_d;
  tgvrc_d();
}

TEST_CASE() [429/537]

qmcplusplus::TEST_CASE	(	"ReferencePoints::Description"	,
		""	[estimators]
	)

Definition at line 209 of file test_ReferencePoints.cpp.

References CHECK(), makePsets(), makeTestRPI(), and NEReferencePoints::write_description().

{
  auto rpi = makeTestRPI();
  auto ppr = makePsets();
  NEReferencePoints ref_points(rpi, ppr.pset, ppr.ref_psets);

  std::ostringstream ostr_stream;
  ref_points.write_description(ostr_stream, "  ");

  std::string expected_description;
  // ParticleSet still lowers the coordinate precision in mixed
  if constexpr (std::is_same_v<QMCTraits::RealType, double>)
    expected_description = R"(  reference_points
    a1:         3.37316115        3.37316115                 0
    a2:                  0        3.37316115        3.37316115
    a3:         3.37316115                 0        3.37316115
    cmmm:        -3.37316115       -3.37316115       -3.37316115
    cmmp:                  0       -3.37316115                 0
    cmpm:        -3.37316115                 0                 0
    cmpp:                  0                 0        3.37316115
    cpmm:                  0                 0       -3.37316115
    cpmp:         3.37316115                 0                 0
    cppm:                  0        3.37316115                 0
    cppp:         3.37316115        3.37316115        3.37316115
    f1m:       -1.686580575      -1.686580575                 0
    f1p:        1.686580575       1.686580575                 0
    f2m:                  0      -1.686580575      -1.686580575
    f2p:                  0       1.686580575       1.686580575
    f3m:       -1.686580575                 0      -1.686580575
    f3p:        1.686580575                 0       1.686580575
    ion1:                  0                 0                 0
    ion2:         1.68658058        1.68658058        1.68658058
    r1:         3.37316115        3.37316115                 0
    r2:                  0        3.37316115        3.37316115
    r3:         3.37316115                 0        3.37316115
    zero:                  0                 0                 0
  end reference_points
)";
  else
    expected_description = R"(  reference_points
    a1:        3.373161077       3.373161077                 0
    a2:                  0       3.373161077       3.373161077
    a3:        3.373161077                 0       3.373161077
    cmmm:       -3.373161077      -3.373161077      -3.373161077
    cmmp:                  0      -3.373161077                 0
    cmpm:       -3.373161077                 0                 0
    cmpp:                  0                 0       3.373161077
    cpmm:                  0                 0      -3.373161077
    cpmp:        3.373161077                 0                 0
    cppm:                  0       3.373161077                 0
    cppp:        3.373161077       3.373161077       3.373161077
    f1m:       -1.686580539      -1.686580539                 0
    f1p:        1.686580539       1.686580539                 0
    f2m:                  0      -1.686580539      -1.686580539
    f2p:                  0       1.686580539       1.686580539
    f3m:       -1.686580539                 0      -1.686580539
    f3p:        1.686580539                 0       1.686580539
    ion1:                  0                 0                 0
    ion2:        1.686580539       1.686580539       1.686580539
    r1:        3.373161077       3.373161077                 0
    r2:                  0       3.373161077       3.373161077
    r3:        3.373161077                 0       3.373161077
    zero:                  0                 0                 0
  end reference_points
)";
  CHECK(ostr_stream.str() == expected_description);
  // This subclass and function are used to generate the test data and may be useful for further test cases in future.
  testing::TestableNEReferencePoints test_ref_points(ref_points);
  std::ostringstream ostr_testing_stream;
  ostr_testing_stream << test_ref_points;
  std::string expected_testable_description;
  if constexpr (std::is_same_v<QMCTraits::RealType, double>)
  {
    std::cout << "ParticleSet coords were double\n";
    expected_testable_description = R"({
 {"a1", {      3.37316115,3.37316115,0}},
 {"a2", {               0,3.37316115,3.37316115}},
 {"a3", {      3.37316115,0,3.37316115}},
 {"cmmm", {     -3.37316115,-3.37316115,-3.37316115}},
 {"cmmp", {               0,-3.37316115,0}},
 {"cmpm", {     -3.37316115,0,0}},
 {"cmpp", {               0,0,3.37316115}},
 {"cpmm", {               0,0,-3.37316115}},
 {"cpmp", {      3.37316115,0,0}},
 {"cppm", {               0,3.37316115,0}},
 {"cppp", {      3.37316115,3.37316115,3.37316115}},
 {"f1m", {    -1.686580575,-1.686580575,0}},
 {"f1p", {     1.686580575,1.686580575,0}},
 {"f2m", {               0,-1.686580575,-1.686580575}},
 {"f2p", {               0,1.686580575,1.686580575}},
 {"f3m", {    -1.686580575,0,-1.686580575}},
 {"f3p", {     1.686580575,0,1.686580575}},
 {"ion1", {               0,0,0}},
 {"ion2", {      1.68658058,1.68658058,1.68658058}},
 {"r1", {      3.37316115,3.37316115,0}},
 {"r2", {               0,3.37316115,3.37316115}},
 {"r3", {      3.37316115,0,3.37316115}},
 {"zero", {               0,0,0}},
};
)";
  }
  else
  {
    std::cout << "ParticleSet coords were in float.\n";
    expected_testable_description = R"({
 {"a1", {3.37316107749939,3.37316107749939,0}},
 {"a2", {               0,3.37316107749939,3.37316107749939}},
 {"a3", {3.37316107749939,0,3.37316107749939}},
 {"cmmm", {-3.37316107749939,-3.37316107749939,-3.37316107749939}},
 {"cmmp", {               0,-3.37316107749939,0}},
 {"cmpm", {-3.37316107749939,0,0}},
 {"cmpp", {               0,0,3.37316107749939}},
 {"cpmm", {               0,0,-3.37316107749939}},
 {"cpmp", {3.37316107749939,0,0}},
 {"cppm", {               0,3.37316107749939,0}},
 {"cppp", {3.37316107749939,3.37316107749939,3.37316107749939}},
 {"f1m", {-1.686580538749695,-1.686580538749695,0}},
 {"f1p", {1.686580538749695,1.686580538749695,0}},
 {"f2m", {               0,-1.686580538749695,-1.686580538749695}},
 {"f2p", {               0,1.686580538749695,1.686580538749695}},
 {"f3m", {-1.686580538749695,0,-1.686580538749695}},
 {"f3p", {1.686580538749695,0,1.686580538749695}},
 {"ion1", {               0,0,0}},
 {"ion2", {1.686580538749695,1.686580538749695,1.686580538749695}},
 {"r1", {3.37316107749939,3.37316107749939,0}},
 {"r2", {               0,3.37316107749939,3.37316107749939}},
 {"r3", {3.37316107749939,0,3.37316107749939}},
 {"zero", {               0,0,0}},
};
)";
  }
  CHECK(ostr_testing_stream.str() == expected_testable_description);
}

TEST_CASE() [430/537]

qmcplusplus::TEST_CASE	(	"Cartesian derivatives of Spherical Harmonics"	,
		""	[numerics]
	)

Definition at line 212 of file test_ylm.cpp.

References CHECK(), imag(), qmcplusplus::Units::distance::m, qmcplusplus::Units::force::N, and sphericalHarmonicGrad().

{
  struct Point
  {
    double x;
    double y;
    double z;
  };

  struct YlmDerivValue
  {
    Point p;
    int l;
    int m;
    double dx_re;
    double dx_im;
    double dy_re;
    double dy_im;
    double dz_re;
    double dz_im;
  };

  //reference values from sympy
  // (d/dx, d/dy, d/dz)Ylm
  const int N = 10;
  YlmDerivValue Vals[N] =
      {{{0.587785, 0, 0.809017}, 1, -1, 0.2261289, 0.0, 0.0, -0.3454942, -0.1642922, 0.0},
       {{2.938925, 0, 4.045085}, 1, 0, -0.0464689, 0.0, 0.0, 0.0, 0.0337616, 0.0},
       {{4.755285, 0, 1.545085}, 1, 1, -0.0065983, 0.0, 0.0, -0.0690987, 0.020307, 0.0},
       {{0.587785, 0, 0.809017}, 2, -2, 0.2972075, 0.0, 0.0, -0.4540925, -0.2159337, 0.0},
       {{1.469465, 4.52254, 1.545085}, 2, -1, 0.0394982, 0.0253845, -0.0253846, 0.0303795, 0.0367369, -0.1130644},
       {{0.587785, 0, -0.809017}, 2, 0, -0.7280067, 0.0, 0.0, 0.0, -0.5289276, 0.0},
       {{0.293893, 0.904508, -0.309017}, 2, 1, 0.1974909, -0.1269229, -0.1269229, -0.1518973, -0.183685, -0.5653221},
       {{1.469465, 4.52254, 1.545085}, 2, 2, 0.0786382, 0.1156131, -0.0374877, -0.0288926, 0.0349388, -0.0253846},
       {{-0.475528, -0.345492, -0.809017}, 3, -3, 0.1709827, -0.2963218, -0.3841394, -0.0501111, 0.0635463, 0.1955735},
       {{-2.37764, -1.72746, 4.045085}, 4, 4, 0.0059594, -0.0565636, 0.0565635, 0.0307981, 0.0276584, -0.0200945}};

  using vec_t = TinyVector<double, 3>;
  for (int i = 0; i < N; i++)
  {
    YlmDerivValue& v = Vals[i];
    vec_t w;
    w[0] = v.p.x; // first component appears to be aligned along the z-axis
    w[1] = v.p.y;
    w[2] = v.p.z;

    TinyVector<std::complex<double>, 3> grad;
    sphericalHarmonicGrad(v.l, v.m, w, grad);
    //printf("%d %d  expected %g %g %g %g  actual %g %g %g %g\n",v.l,v.m,v.th_re,v.th_im, v.ph_re, v.ph_im, theta.real(), theta.imag(), phi.real(), phi.imag());
    CHECK(std::real(grad[0]) == Approx(v.dx_re));
    CHECK(std::imag(grad[0]) == Approx(v.dx_im));
    CHECK(std::real(grad[1]) == Approx(v.dy_re));
    CHECK(std::imag(grad[1]) == Approx(v.dy_im));
    CHECK(std::real(grad[2]) == Approx(v.dz_re));
    CHECK(std::imag(grad[2]) == Approx(v.dz_im));
  }
}

TEST_CASE() [431/537]

qmcplusplus::TEST_CASE	(	"OmpBLAS gemv notrans"	,
		""	[SYCL]
	)

Definition at line 213 of file test_syclBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M           = 137;
  const int N           = 79;
  const int batch_count = 23;

  // Non-batched test
  std::cout << "Testing NOTRANS gemv" << std::endl;
  test_gemv<float>(M, N, 'N');
  test_gemv<double>(M, N, 'N');
#if defined(QMC_COMPLEX)
  test_gemv<std::complex<float>>(N, M, 'N');
  test_gemv<std::complex<double>>(N, M, 'N');
#endif
  // Batched Test
  std::cout << "Testing NOTRANS gemv_batched" << std::endl;
  test_gemv_batched<float>(M, N, 'N', batch_count);
  test_gemv_batched<double>(M, N, 'N', batch_count);
#if defined(QMC_COMPLEX)
  test_gemv_batched<std::complex<float>>(N, M, 'N', batch_count);
  test_gemv_batched<std::complex<double>>(N, M, 'N', batch_count);
#endif
}

TEST_CASE() [432/537]

qmcplusplus::TEST_CASE	(	"distance_open_species_deviation"	,
		""	[distance_table][xml]
	)

Definition at line 214 of file test_distance_table.cpp.

References ParticleSet::addTable(), CHECK(), doc, ParticleSet::getDistTableAB(), OhmmsElementBase::getName(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::GroupID, ParticleSet::isSameMass(), okay, Libxml2Document::parseFromString(), pow(), XMLParticleParser::readXML(), REQUIRE(), sqrt(), and ParticleSet::update().

{
  // pull out distances between specific species


  const char* particles = R"(<tmp>
<particleset name="e" random="yes">
   <group name="u" size="2" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.70000000        0.00000000        0.00000000
               0.00000000        1.00000000        0.00000000
      </attrib>
   </group>
   <group name="d" size="1" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
      <attrib name="position" datatype="posArray" condition="0">
              -0.90000000        0.00000000        0.00000000
      </attrib>
   </group>
</particleset>
<particleset name="ion0">
   <group name="H" size="2" mass="1836.15">
      <parameter name="charge"              >    1                     </parameter>
      <parameter name="valence"             >    1                     </parameter>
      <parameter name="atomicnumber"        >    1                     </parameter>
      <parameter name="mass"                >    1836.15               </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.00000000        0.00000000        0.00000000
               1.00000000        0.00000000        0.00000000
      </attrib>
   </group>
</particleset>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);
  xmlNodePtr part2 = xmlNextElementSibling(part1);

  // read particle set
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell), electrons(simulation_cell);

  XMLParticleParser parse_electrons(electrons);
  parse_electrons.readXML(part1);

  XMLParticleParser parse_ions(ions);
  parse_ions.readXML(part2);

  REQUIRE(electrons.getName() == "e");
  REQUIRE(ions.getName() == "ion0");
  REQUIRE(ions.isSameMass());
  REQUIRE(electrons.isSameMass());

  // calculate particle distances
  const int tid = electrons.addTable(ions);
  electrons.update();

  // get distance table attached to target particle set (electrons)
  const auto& dtable = electrons.getDistTableAB(tid);
  REQUIRE(dtable.getName() == "ion0_e");

  // get the electron species set
  SpeciesSet& especies(electrons.getSpeciesSet());

  REQUIRE(dtable.sources() == ions.getTotalNum());
  REQUIRE(dtable.targets() == electrons.getTotalNum());

  // !! assume "u" and "H" groups have the same number of particles
  double latdev2 = 0.0; // mean-squared deviation from lattice
  int cur_jat(-1);      // keep an index to the last found target particle
  double expect[] = {0.7, std::sqrt(2)};
  int idx(0);
  for (int iat = 0; iat < dtable.sources(); iat++, idx++)
  {
    for (int jat = cur_jat + 1; jat < dtable.targets(); jat++, idx++)
    {
      // find next "u"
      int species_id      = electrons.GroupID[jat];
      string species_name = especies.speciesName[species_id];
      if (species_name != "u")
        continue;

      // calculate distance from lattice site iat
      double dist = dtable.getDistRow(jat)[iat];
      latdev2 += std::pow(dist, 2); // !? pow(x,2) does what?
      CHECK(dist == Approx(expect[idx]));
      cur_jat = jat;
      break;
    }
  }
  CHECK(latdev2 / ions.getTotalNum() == Approx(1.245));

} // TEST_CASE distance_open_species_deviation

TEST_CASE() [433/537]

qmcplusplus::TEST_CASE	(	"TwoBodyJastrow other variables"	,
		""	[wavefunction]
	)

Definition at line 215 of file test_J2_derivatives.cpp.

References TwoBodyJastrow< FT >::addFunc(), CHECK(), TwoBodyJastrow< FT >::checkOutVariables(), TwoBodyJastrow< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivativesWF(), get_two_species_particleset(), TwoBodyJastrow< FT >::getComponentOffset(), VariableSet::insert(), VariableSet::insertFrom(), VariableSet::resetIndex(), and VariableSet::size_of_active().

{
  const SimulationCell simulation_cell;
  ParticleSet elec = get_two_species_particleset(simulation_cell);

  TwoBodyJastrow<FakeJasFunctor> jorb("J2_fake", elec, false);

  auto j2a_uptr = std::make_unique<FakeJasFunctor>("test_fake_a");
  auto j2a      = *j2a_uptr;
  j2a.myVars.insert("opt1", 1.0);
  // update num_active_vars
  j2a.myVars.resetIndex();
  jorb.addFunc(0, 0, std::move(j2a_uptr));

  auto j2b_uptr = std::make_unique<FakeJasFunctor>("test_fake_b");
  auto& j2b     = *j2b_uptr;
  j2b.myVars.insert("opt2", 2.0);
  // update num_active_vars
  j2b.myVars.resetIndex();
  jorb.addFunc(0, 1, std::move(j2b_uptr));

  opt_variables_type global_active;
  // This is a parameter from another part of the wavefunction
  global_active.insert("other_opt", 1.0);
  global_active.insertFrom(j2b.myVars);
  global_active.resetIndex();


  jorb.checkOutVariables(global_active);

  //global_active.print(app_log(),0,true);
  //jorb.getComponentVars().print(app_log(),0,true);

  CHECK(global_active.size_of_active() == 2);
  // Not optimizing the parameter in this Jastrow factor, indicated by first index is -1
  auto o1 = jorb.getComponentOffset(0);
  CHECK(o1.first < 0);

  // Offset into set of active variables (global_active)
  auto o2 = jorb.getComponentOffset(1);
  CHECK(o2.first == 0);
  CHECK(o2.second == 1);

  auto o3 = jorb.getComponentOffset(2);
  CHECK(o3.first == 0);
  CHECK(o3.second == 1);

  auto o4 = jorb.getComponentOffset(3);
  CHECK(o4.first < 0);


  using ValueType = QMCTraits::ValueType;

  // Check derivative indexing
  int num_vars = 2;
  j2b.derivs_.resize(num_vars);
  // Elements are d/dp_i u(r), d/dp_i du/dr,  d/dp_i d2u/dr2
  j2b.derivs_[0] = {0.5, 1.3, 2.4};
  Vector<ValueType> dlogpsi(num_vars);
  jorb.evaluateDerivativesWF(elec, global_active, dlogpsi);

  CHECK(dlogpsi[1] == ValueApprox(-2.0)); // 4 * derivs_[0][0]

  Vector<ValueType> dlogpsi2(num_vars);
  Vector<ValueType> dhpsioverpsi(num_vars);

  jorb.evaluateDerivatives(elec, global_active, dlogpsi2, dhpsioverpsi);
  CHECK(dlogpsi2[1] == ValueApprox(-2.0));
}

TEST_CASE() [434/537]

qmcplusplus::TEST_CASE	(	"SOVMC-alle"	,
		""	[drivers][vmc]
	)

Definition at line 215 of file test_vmc_driver.cpp.

References CloneManager::acceptRatio(), SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), QMCHamiltonian::addOperator(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), CloneManager::clearClones(), OHMMS::Controller, ParticleSet::create(), MCWalkerConfiguration::createWalkers(), doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::getSpeciesSet(), okay, omp_get_max_threads(), Libxml2Document::parseFromString(), QMCDriver::process(), ParticleSet::R, REQUIRE(), MCWalkerConfiguration::resetWalkerProperty(), VMC::run(), Communicate::setName(), ParticleSet::setName(), ParticleSet::setSpinor(), ParticleSet::spins, and ParticleSet::update().

{
  ProjectData project_data;
  Communicate* c = OHMMS::Controller;
  c->setName("test");
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  MCWalkerConfiguration elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};

  elec.setName("elec");
  std::vector<int> agroup(1, 1);
  elec.create(agroup);
  elec.R[0]     = {1.0, 0.0, 0.0};
  elec.spins[0] = 0.0;
  elec.setSpinor(true);
  elec.createWalkers(1);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.addTable(ions);
  elec.update();

  CloneManager::clearClones();

  TrialWaveFunction psi(project_data.getRuntimeOptions());
  psi.addComponent(std::make_unique<ConstantOrbital>());
  psi.registerData(elec, elec[0]->DataSet);
  elec[0]->DataSet.allocate();

  using RNG = RandomBase<QMCTraits::FullPrecRealType>;
  UPtrVector<RNG> rngs(omp_get_max_threads());
  for (std::unique_ptr<RNG>& rng : rngs)
    rng = std::make_unique<FakeRandom<QMCTraits::FullPrecRealType>>();

  QMCHamiltonian h;
  h.addOperator(std::make_unique<BareKineticEnergy>(elec, psi), "Kinetic");
  h.addObservables(elec); // get double free error on 'h.Observables' w/o this

  elec.resetWalkerProperty(); // get memory corruption w/o this

  VMC vmc_omp(project_data, elec, psi, h, rngs, c, false);

  const char* vmc_input = R"(<qmc method="vmc" move="alle" checkpoint="-1">
   <parameter name="substeps">1</parameter>
   <parameter name="steps">1</parameter>
   <parameter name="blocks">1</parameter>
   <parameter name="timestep">0.1</parameter>
   <parameter name="usedrift">no</parameter>
   <parameter name="SpinMass">0.25</parameter>
  </qmc>
  )";

  Libxml2Document doc;
  bool okay = doc.parseFromString(vmc_input);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  vmc_omp.process(root); // need to call 'process' for QMCDriver, which in turn calls 'put'

  vmc_omp.run();

  // With the constant wavefunction, no moves should be rejected
  double ar = vmc_omp.acceptRatio();
  CHECK(ar == Approx(1.0));

  // Each electron moved sqrt(tau)*gaussian_rng()
  //  See Particle>Base/tests/test_random_seq.cpp for the gaussian random numbers
  //  Values from diffuse.py for moving one step

  CHECK(elec.R[0][0] == Approx(0.627670258894097));
  CHECK(elec.R[0][1] == Approx(0.0));
  CHECK(elec.R[0][2] == Approx(-0.372329741105903));

  CHECK(elec.spins[0] == Approx(-0.74465948215809097));

  //Now we're going to test that the step updated the walker variables.
  CHECK(elec[0]->R[0][0] == Approx(elec.R[0][0]));
  CHECK(elec[0]->R[0][1] == Approx(elec.R[0][1]));
  CHECK(elec[0]->R[0][2] == Approx(elec.R[0][2]));
  CHECK(elec[0]->spins[0] == Approx(elec.spins[0]));
}

TEST_CASE() [435/537]

qmcplusplus::TEST_CASE	(	"J1 evaluate derivatives Jastrow with two species one without Jastrow"	,
		""	[wavefunction]
	)

Definition at line 216 of file test_J1OrbitalSoA.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSet::get(), ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), ParticleSet::R, VariableSet::removeInactive(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), VariableSet::size_of_active(), twf, and ParticleSet::update().

{
  Communicate* c       = OHMMS::Controller;
  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1, 1});
  ions_.R[0]                 = {0.0, 0.0, 1.0};
  ions_.R[1]                 = {0.0, 0.0, 0.0};
  SpeciesSet& ispecies       = ions_.getSpeciesSet();
  int OIdx                   = ispecies.addSpecies("O");
  int HIdx                   = ispecies.addSpecies("H");
  int imassIdx               = ispecies.addAttribute("mass");
  int ichargeIdx             = ispecies.addAttribute("charge");
  ispecies(ichargeIdx, HIdx) = 1.0;
  ispecies(ichargeIdx, OIdx) = 8.0;
  ispecies(imassIdx, HIdx)   = 1.0;
  ispecies(imassIdx, OIdx)   = 16.0;

  elec_.setName("e");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1, 1});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {-0.5, -0.5, -0.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;
  tspecies(chargeIdx, upIdx) = -1.0;
  tspecies(massIdx, downIdx) = -1.0;
  // Necessary to set mass
  elec_.resetGroups();

  ions_.update();
  elec_.addTable(elec_);
  elec_.addTable(ions_);
  elec_.update();

  ions_.get(app_log());
  elec_.get(app_log());

  const char* jasxml = R"(<wavefunction name="psi0" target="e">
  <jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="ion0">
    <correlation elementType="H" cusp="0.0" size="2" rcut="5.0">
      <coefficients id="J1H" type="Array"> 0.5 0.1 </coefficients>
    </correlation>
  </jastrow>
</wavefunction>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(jasxml);
  REQUIRE(okay);

  xmlNodePtr jas1 = doc.getRoot();

  // update all distance tables
  elec_.update();
  RuntimeOptions runtime_options;
  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  auto twf_ptr = wf_factory.buildTWF(jas1, runtime_options);
  auto& twf(*twf_ptr);
  twf.setMassTerm(elec_);
  twf.evaluateLog(elec_);
  twf.prepareGroup(elec_, 0);

  auto& twf_component_list = twf.getOrbitals();

  opt_variables_type active;
  twf.checkInVariables(active);
  active.removeInactive();
  int nparam = active.size_of_active();
  REQUIRE(nparam == 2);

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  //twf.evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);
  twf_component_list[0]->evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);

  // Numbers not validated independently
  std::vector<ValueType> expected_dlogpsi      = {-0.9336294487, -1.0196051794};
  std::vector<ValueType> expected_dhpsioverpsi = {-1.1596433096, 0.7595492539};
  for (int i = 0; i < nparam; i++)
  {
    CHECK(dlogpsi[i] == ValueApprox(expected_dlogpsi[i]));
    CHECK(dhpsioverpsi[i] == ValueApprox(expected_dhpsioverpsi[i]));
  }
}

TEST_CASE() [436/537]

qmcplusplus::TEST_CASE	(	"RandomForTest_call_operator"	,
		""	[utilities][for_testing]
	)

Definition at line 216 of file test_RandomForTest.cpp.

References CHECK().

{
  testing::RandomForTest<double> rng_for_test;
  double test = rng_for_test();
  CHECK(test == Approx(0.6121701794));
}

TEST_CASE() [437/537]

qmcplusplus::TEST_CASE	(	"TrialWaveFunction flex_evaluateDeltaLogSetup"	,
		""	[wavefunction]
	)

Definition at line 217 of file test_TrialWaveFunction_He.cpp.

References TrialWaveFunction::addComponent(), CHECK(), OHMMS::Controller, convertUPtrToRefVector(), create_particle_gradient(), create_particle_laplacian(), TrialWaveFunction::createResource(), ParticleSet::createResource(), TrialWaveFunction::evaluateDeltaLog(), TrialWaveFunction::evaluateDeltaLogSetup(), ParticleSet::G, TrialWaveFunction::getOrbitals(), ParticleSet::L, TrialWaveFunction::mw_evaluateDeltaLog(), TrialWaveFunction::mw_evaluateDeltaLogSetup(), ParticleSet::R, Vector< T, Alloc >::resize(), TrialWaveFunction::setLogPsi(), setup_He_wavefunction(), and ParticleSet::update().

{
  using ValueType = QMCTraits::ValueType;
  using RealType  = QMCTraits::RealType;

  Communicate* c = OHMMS::Controller;
  const SimulationCell simulation_cell;
  auto ions_ptr  = std::make_unique<ParticleSet>(simulation_cell);
  auto elec1_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec1(*elec1_ptr);
  ions.setName("ion0");
  elec1.setName("e");
  WaveFunctionFactory::PSetMap particle_set_map;
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));
  particle_set_map.emplace(elec1_ptr->getName(), std::move(elec1_ptr));

  // This He wavefunction has two components
  // The orbitals are fixed and have not optimizable parameters.
  // The Jastrow factor does have an optimizable parameter.
  auto psi_ptr = setup_He_wavefunction(c, elec1, ions, particle_set_map);
  TrialWaveFunction& psi(*psi_ptr);
  ions.update();
  elec1.update();

  ParticleSet elec1b(elec1);
  elec1b.update();

  ParticleSet elec2(elec1);
  elec2.R[0][0] = 0.9;
  elec2.update();
  ParticleSet elec2b(elec2);
  elec2b.update();

  RuntimeOptions runtime_options;
  TrialWaveFunction psi2(runtime_options);
  auto orb1 = psi.getOrbitals()[0]->makeClone(elec2);
  psi2.addComponent(std::move(orb1));
  auto orb2 = psi.getOrbitals()[1]->makeClone(elec2);
  psi2.addComponent(std::move(orb2));


  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection twf_res("test_twf_res");

  elec1b.createResource(pset_res);
  psi.createResource(twf_res);

  const int nelec = 2;
  RealType logpsi_fixed_r1;
  RealType logpsi_opt_r1;
  ParticleSet::ParticleGradient fixedG1;
  ParticleSet::ParticleLaplacian fixedL1;
  fixedG1.resize(nelec);
  fixedL1.resize(nelec);

  { // Prepare to compare using list with one wavefunction and particleset
    const int nentry = 1;

    RefVectorWithLeader<ParticleSet> p_list(elec1b, {elec1b});
    RefVectorWithLeader<TrialWaveFunction> wf_list(psi, {psi});

    // Evaluate new flex_evaluateDeltaLogSetup
    auto fixedG_list_ptr = create_particle_gradient(nelec, nentry);
    auto fixedL_list_ptr = create_particle_laplacian(nelec, nentry);
    auto fixedG_list     = convertUPtrToRefVector(fixedG_list_ptr);
    auto fixedL_list     = convertUPtrToRefVector(fixedL_list_ptr);

    std::vector<RealType> logpsi_fixed_list(nentry);
    std::vector<RealType> logpsi_opt_list(nentry);

    ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
    ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, wf_list);

    TrialWaveFunction::mw_evaluateDeltaLogSetup(wf_list, p_list, logpsi_fixed_list, logpsi_opt_list, fixedG_list,
                                                fixedL_list);


    // Evaluate old (single item) evaluateDeltaLog
    psi.evaluateDeltaLogSetup(elec1, logpsi_fixed_r1, logpsi_opt_r1, fixedG1, fixedL1);

    CHECK(logpsi_fixed_r1 == Approx(logpsi_fixed_list[0]));
    CHECK(logpsi_opt_r1 == Approx(logpsi_opt_list[0]));

    CHECK(fixedG1[0][0] == ValueApprox(fixedG_list[0].get()[0][0]));
    CHECK(fixedG1[0][1] == ValueApprox(fixedG_list[0].get()[0][1]));
    CHECK(fixedG1[0][2] == ValueApprox(fixedG_list[0].get()[0][2]));
    CHECK(fixedG1[1][0] == ValueApprox(fixedG_list[0].get()[1][0]));
    CHECK(fixedG1[1][1] == ValueApprox(fixedG_list[0].get()[1][1]));
    CHECK(fixedG1[1][2] == ValueApprox(fixedG_list[0].get()[1][2]));

    CHECK(fixedL1[0] == ValueApprox(fixedL_list[0].get()[0]));
    CHECK(fixedL1[1] == ValueApprox(fixedL_list[0].get()[1]));

    // Compare the ParticleSet gradient and laplacian storage
    // This should be temporary until these get removed from ParticleSet
    CHECK(elec1b.L[0] == ValueApprox(elec1.L[0]));
    CHECK(elec1b.L[1] == ValueApprox(elec1.L[1]));

    CHECK(elec1b.G[0][0] == ValueApprox(elec1.G[0][0]));
    CHECK(elec1b.G[1][1] == ValueApprox(elec1.G[1][1]));
  }

  { // Prepare to compare using list with two wavefunctions and particlesets
    const int nentry = 2;

    RefVectorWithLeader<ParticleSet> p_list(elec1b, {elec1b, elec2b});
    RefVectorWithLeader<TrialWaveFunction> wf_list(psi, {psi, psi2});

    ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
    ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, wf_list);

    auto fixedG_list_ptr = create_particle_gradient(nelec, nentry);
    auto fixedL_list_ptr = create_particle_laplacian(nelec, nentry);
    auto fixedG_list     = convertUPtrToRefVector(fixedG_list_ptr);
    auto fixedL_list     = convertUPtrToRefVector(fixedL_list_ptr);

    std::vector<RealType> logpsi_fixed_list2(nentry);
    std::vector<RealType> logpsi_opt_list2(nentry);

    RealType logpsi_fixed_r1b;
    RealType logpsi_opt_r1b;
    psi2.evaluateDeltaLogSetup(elec1, logpsi_fixed_r1b, logpsi_opt_r1b, fixedG1, fixedL1);

    CHECK(logpsi_fixed_r1 == Approx(logpsi_fixed_r1b));
    CHECK(logpsi_opt_r1 == Approx(logpsi_opt_r1b));

    auto fixedG_list2_ptr = create_particle_gradient(nelec, nentry);
    auto fixedL_list2_ptr = create_particle_laplacian(nelec, nentry);
    auto fixedG_list2     = convertUPtrToRefVector(fixedG_list2_ptr);
    auto fixedL_list2     = convertUPtrToRefVector(fixedL_list2_ptr);

    TrialWaveFunction::mw_evaluateDeltaLogSetup(wf_list, p_list, logpsi_fixed_list2, logpsi_opt_list2, fixedG_list2,
                                                fixedL_list2);

    // Evaluate old (single item) evaluateDeltaLog corresponding to the second wavefunction/particleset

    RealType logpsi_fixed_r2;
    RealType logpsi_opt_r2;
    ParticleSet::ParticleGradient fixedG2;
    ParticleSet::ParticleLaplacian fixedL2;
    fixedG2.resize(nelec);
    fixedL2.resize(nelec);

    psi2.setLogPsi(0.0);
    psi2.evaluateDeltaLogSetup(elec2, logpsi_fixed_r2, logpsi_opt_r2, fixedG2, fixedL2);

    CHECK(logpsi_fixed_r1 == Approx(logpsi_fixed_r1b));
    CHECK(logpsi_opt_r1 == Approx(logpsi_opt_r1b));

    CHECK(logpsi_fixed_r1 == Approx(logpsi_fixed_list2[0]));
    CHECK(logpsi_opt_r1 == Approx(logpsi_opt_list2[0]));

    CHECK(logpsi_fixed_r2 == Approx(logpsi_fixed_list2[1]));
    CHECK(logpsi_opt_r2 == Approx(logpsi_opt_list2[1]));

    // Laplacian for first entry in the wavefunction/particleset list
    CHECK(fixedL1[0] == ValueApprox(fixedL_list2[0].get()[0]));
    CHECK(fixedL1[1] == ValueApprox(fixedL_list2[0].get()[1]));
    // Laplacian for second entry in the wavefunction/particleset list
    CHECK(fixedL2[0] == ValueApprox(fixedL_list2[1].get()[0]));
    CHECK(fixedL2[1] == ValueApprox(fixedL_list2[1].get()[1]));


    // First entry wavefunction/particleset list
    // Gradient for first electron
    CHECK(fixedG1[0][0] == ValueApprox(fixedG_list2[0].get()[0][0]));
    CHECK(fixedG1[0][1] == ValueApprox(fixedG_list2[0].get()[0][1]));
    CHECK(fixedG1[0][2] == ValueApprox(fixedG_list2[0].get()[0][2]));
    // Gradient for second electron
    CHECK(fixedG1[1][0] == ValueApprox(fixedG_list2[0].get()[1][0]));
    CHECK(fixedG1[1][1] == ValueApprox(fixedG_list2[0].get()[1][1]));
    CHECK(fixedG1[1][2] == ValueApprox(fixedG_list2[0].get()[1][2]));


    // Second entry wavefunction/particleset list
    // Gradient for first electron
    CHECK(fixedG2[0][0] == ValueApprox(fixedG_list2[1].get()[0][0]));
    CHECK(fixedG2[0][1] == ValueApprox(fixedG_list2[1].get()[0][1]));
    CHECK(fixedG2[0][2] == ValueApprox(fixedG_list2[1].get()[0][2]));
    // Gradient for second electron
    CHECK(fixedG2[1][0] == ValueApprox(fixedG_list2[1].get()[1][0]));
    CHECK(fixedG2[1][1] == ValueApprox(fixedG_list2[1].get()[1][1]));
    CHECK(fixedG2[1][2] == ValueApprox(fixedG_list2[1].get()[1][2]));

    // Compare the ParticleSet gradient and laplacian storage
    // This should be temporary until these get removed from ParticleSet
    CHECK(elec1b.L[0] == ValueApprox(elec1.L[0]));
    CHECK(elec1b.L[1] == ValueApprox(elec1.L[1]));
    CHECK(elec2b.L[0] == ValueApprox(elec2.L[0]));
    CHECK(elec2b.L[1] == ValueApprox(elec2.L[1]));

    CHECK(elec2b.G[0][0] == ValueApprox(elec2.G[0][0]));
    CHECK(elec2b.G[1][1] == ValueApprox(elec2.G[1][1]));


    // these lists not used if 'recompute' is false
    RefVector<ParticleSet::ParticleGradient> dummyG_list;
    RefVector<ParticleSet::ParticleLaplacian> dummyL_list;

    std::vector<RealType> logpsi_variable_list(nentry);
    TrialWaveFunction::mw_evaluateDeltaLog(wf_list, p_list, logpsi_variable_list, dummyG_list, dummyL_list, false);

    RealType logpsi1 = psi.evaluateDeltaLog(p_list[0], false);
    CHECK(logpsi1 == Approx(logpsi_variable_list[0]));

    RealType logpsi2 = psi2.evaluateDeltaLog(p_list[1], false);
    CHECK(logpsi2 == Approx(logpsi_variable_list[1]));


    // Now check with 'recompute = true'
    auto dummyG_list2_ptr = create_particle_gradient(nelec, nentry);
    auto dummyL_list2_ptr = create_particle_laplacian(nelec, nentry);
    auto dummyG_list2     = convertUPtrToRefVector(dummyG_list2_ptr);
    auto dummyL_list2     = convertUPtrToRefVector(dummyL_list2_ptr);

    std::vector<RealType> logpsi_variable_list2(nentry);

    TrialWaveFunction::mw_evaluateDeltaLog(wf_list, p_list, logpsi_variable_list2, dummyG_list2, dummyL_list2, true);

    RealType logpsi1b = psi.evaluateDeltaLog(p_list[0], true);
    CHECK(logpsi1b == Approx(logpsi_variable_list2[0]));

    RealType logpsi2b = psi2.evaluateDeltaLog(p_list[1], true);
    CHECK(logpsi2b == Approx(logpsi_variable_list2[1]));
  }
}

TEST_CASE() [438/537]

qmcplusplus::TEST_CASE	(	"MomentumDistribution::spawnCrowdClone"	,
		""	[estimators]
	)

Definition at line 219 of file test_MomentumDistribution.cpp.

References ProjectData::BATCH, clone, comm, OHMMS::Controller, crowd, doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), lattice, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), qmcplusplus::testing::makeTestLattice(), node, okay, Libxml2Document::parseFromString(), particle_pool, pset, rank, REQUIRE(), test_project, and wavefunction_pool.

{
  // clang-format: off
  const char* xml = R"(
<estimator type="MomentumDistribution" name="nofk" samples="5" kmax="3"/>
)";
  // clang-format: on

  // Read xml into input object
  Libxml2Document doc;
  bool okay = doc.parseFromString(xml);
  if (!okay)
    throw std::runtime_error("cannot parse MomentumDistributionInput section");
  xmlNodePtr node = doc.getRoot();
  MomentumDistributionInput mdi(node);

  // Instantiate other dependencies (internal QMCPACK objects)
  auto lattice = testing::makeTestLattice();
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm;
  comm = OHMMS::Controller;

  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset      = *(particle_pool.getParticleSet("e"));
  DataLocality dl = DataLocality::crowd;

  // Build from input
  MomentumDistribution md(std::move(mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);

  auto clone = md.spawnCrowdClone();
  REQUIRE(clone != nullptr);
  REQUIRE(clone.get() != &md);
  REQUIRE(dynamic_cast<decltype(&md)>(clone.get()) != nullptr);

  // This check can be removed once a rank locality memory scheme is implemented
  // for MomentumDistribution.  Then checks relevant to that should be added.
  MomentumDistributionInput fail_mdi(node);
  dl = DataLocality::rank;
  MomentumDistribution fail_md(std::move(fail_mdi), pset.getTotalNum(), pset.getTwist(), pset.getLattice(), dl);
  CHECK_THROWS_AS(clone = fail_md.spawnCrowdClone(), std::runtime_error);
}

TEST_CASE() [439/537]

qmcplusplus::TEST_CASE	(	"DiracMatrix_inverse_complex"	,
		""	[wavefunction][fermion]
	)

This test case is meant to match the cuBLAS_LU::getrf_batched_complex.

Definition at line 220 of file test_DiracMatrix.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), DiracMatrix< T_FP >::invert_transpose(), lu, lu_mat(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), qmcplusplus::simd::transpose(), and Xgetrf().

{
  DiracMatrix<std::complex<double>> dm;

  Matrix<std::complex<double>> a, a_T, a_inv;
  LogValue log_value;
  a.resize(4, 4);
  a_T.resize(4, 4);
  a_inv.resize(4, 4);

  a(0, 0) = {2.0, 0.1};
  a(0, 1) = {5.0, 0.1};
  a(0, 2) = {7.0, 0.2};
  a(0, 3) = {5.0, 0.0};
  a(1, 0) = {5.0, 0.1};
  a(1, 1) = {2.0, 0.2};
  a(1, 2) = {5.0, 1.0};
  a(1, 3) = {4.0, -0.1};
  a(2, 0) = {8.0, 0.5};
  a(2, 1) = {2.0, 0.1};
  a(2, 2) = {6.0, -0.2};
  a(2, 3) = {4.0, -0.6};
  a(3, 0) = {7.0, 1.0};
  a(3, 1) = {8.0, 0.5};
  a(3, 2) = {6.0, -0.2};
  a(3, 3) = {8.0, -2.0};

  simd::transpose(a.data(), a.rows(), a.cols(), a_T.data(), a_T.rows(), a_T.cols());
  int pivot[4]{-1, -1, -1, -1};
  int status = Xgetrf(a_T.rows(), a_T.cols(), a_T.data(), a_T.cols(), pivot);

  double lu[32]{8.0,
                0.5,
                0.8793774319066148,
                0.07003891050583658,
                0.24980544747081712,
                -0.0031128404669260694,
                0.6233463035019455,
                -0.026459143968871595,
                2.0,
                0.1,
                6.248249027237354,
                0.2719844357976654,
                0.7194170575332381,
                -0.01831314754114669,
                0.1212375092639108,
                0.02522449751055713,
                6.0,
                -0.2,
                0.7097276264591441,
                -0.4443579766536965,
                4.999337315778741,
                0.6013141870887196,
                0.26158183940834034,
                0.23245112532996867,
                4.0,
                -0.6,
                4.440466926070039,
                -1.7525291828793774,
                0.840192589866152,
                1.5044529443071093,
                1.0698651110730424,
                -0.10853319738453365};

  Matrix<std::complex<double>> lu_mat(reinterpret_cast<std::complex<double>*>(lu), 4, 4);
  auto check_matrix_result = checkMatrix(lu_mat, a_T);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  dm.invert_transpose(a, a_inv, log_value);
  CHECK(log_value == LogComplexApprox(std::complex<double>{5.603777579195571, 0.12452497406076501}));

  Matrix<std::complex<double>> b;
  b.resize(4, 4);

  b(0, 0)             = {-0.05356228836958328, 0.018778132944668208};
  b(0, 1)             = {0.20217332569060176, 0.10247607676441389};
  b(0, 2)             = {0.1752053760997507, 0.08545803475354152};
  b(0, 3)             = {-0.22019253129809616, -0.23960901438764967};
  b(1, 0)             = {-0.16917709116094917, 0.18307841761769691};
  b(1, 1)             = {-0.6356039515926515, 0.24028909525203923};
  b(1, 2)             = {-0.16030725389326506, -0.2749054789157097};
  b(1, 3)             = {0.9251760746083686, 0.09385511919367814};
  b(2, 0)             = {0.21572431303125872, -0.10633509516999905};
  b(2, 1)             = {0.24869726332502523, -0.11905352270298367};
  b(2, 2)             = {0.16292868571183988, 0.17275739697798137};
  b(2, 3)             = {-0.560684625012445, -0.09607837395378985};
  b(3, 0)             = {0.023435592783503056, -0.030184486280558254};
  b(3, 1)             = {0.09553876547173154, -0.09007339752988484};
  b(3, 2)             = {-0.11510984212629605, -0.020898880528951114};
  b(3, 3)             = {0.05299966349431483, 0.13363053130258684};
  check_matrix_result = checkMatrix(b, a_inv);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [440/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO WF0 zero angle"	,
		""	[qmcapp]
	)

Definition at line 224 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), ParticleSet::G, TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), identity_coeff, ParticleSet::L, TrialWaveFunction::mw_evaluateParameterDerivatives(), okay, Libxml2Document::parseFromString(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPool(), setupRotationXML(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);


  std::string wf_input = setupRotationXML("", "", identity_coeff, identity_coeff);

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();


  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-11.467952668216984));

  CHECK(elec->G[0][0] == ValueApprox(-0.5345224838248487));
  CHECK(elec->L[0] == ValueApprox(-1.0690449676496974));
  CHECK(elec->L[1] == ValueApprox(-1.626231256363484));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(2);
  Vector<ValueType> dhpsioverpsi(2);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);

  CHECK(dlogpsi[0] == ValueApprox(32.2062050179872));
  CHECK(dlogpsi[1] == ValueApprox(5.87482925187464));
  CHECK(dhpsioverpsi[0] == ValueApprox(46.0088643114103));
  CHECK(dhpsioverpsi[1] == ValueApprox(7.84119772047731));

  RefVectorWithLeader<TrialWaveFunction> wf_list(*psi, {*psi});
  RefVectorWithLeader<ParticleSet> p_list(*elec, {*elec});

  // Test list with one wavefunction

  int nparam = 2;
  int nentry = 1;
  RecordArray<ValueType> dlogpsi_list(nentry, nparam);
  RecordArray<ValueType> dhpsi_over_psi_list(nentry, nparam);

  TrialWaveFunction::mw_evaluateParameterDerivatives(wf_list, p_list, opt_vars, dlogpsi_list, dhpsi_over_psi_list);

  CHECK(dlogpsi_list[0][0] == ValueApprox(32.2062050179872));
  CHECK(dlogpsi_list[0][1] == ValueApprox(5.87482925187464));
  CHECK(dhpsi_over_psi_list[0][0] == ValueApprox(46.0088643114103));
  CHECK(dhpsi_over_psi_list[0][1] == ValueApprox(7.84119772047731));
}

TEST_CASE() [441/537]

qmcplusplus::TEST_CASE	(	"test_timer_nested_profile_alt_routes"	,
		""	[utilities]
	)

Definition at line 228 of file test_timer.cpp.

References CHECK(), TimerManager< TIMER >::collate_stack_profile(), convert_to_ns(), TimerManager< TIMER >::createTimer(), doc, Libxml2Document::dump(), Libxml2Document::getRoot(), TimerManager< TIMER >::StackProfileData::names, Libxml2Document::newDoc(), TimerManager< TIMER >::output_timing(), REQUIRE(), qmcplusplus::Units::time::s, TimerManager< TIMER >::set_timer_threshold(), TimerType< CLOCK >::start(), TimerType< CLOCK >::stop(), TimerManager< TIMER >::StackProfileData::timeExclList, TimerManager< TIMER >::StackProfileData::timeList, and timer_level_fine.

{
  FakeTimerManager tm;
  tm.set_timer_threshold(timer_level_fine);
  FakeTimer* t1 = tm.createTimer("timer1");
  FakeTimer* t2 = tm.createTimer("timer2");
  FakeTimer* t3 = tm.createTimer("timer3");
  FakeTimer* t4 = tm.createTimer("timer4");
  FakeTimer* t5 = tm.createTimer("timer5");


  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.1s);
  t1->start();
  t2->start();
  t3->start();
  t4->start();
  t4->stop();
  t5->start();
  t5->stop();
  t3->stop();
  t2->stop();
  t3->start();
  t4->start();
  t4->stop();
  t3->stop();
  t1->stop();

  FakeTimerManager::StackProfileData p2;
  tm.collate_stack_profile(NULL, p2);
  //tm.print_stack(NULL);
#ifdef ENABLE_TIMERS
  REQUIRE(p2.names.size() == 7);
  REQUIRE(p2.names[0] == "timer1");
  REQUIRE(p2.names[1] == "timer1/timer2");
  REQUIRE(p2.names[2] == "timer1/timer2/timer3");
  REQUIRE(p2.names[3] == "timer1/timer2/timer3/timer4");
  REQUIRE(p2.names[4] == "timer1/timer2/timer3/timer5");
  REQUIRE(p2.names[5] == "timer1/timer3");
  REQUIRE(p2.names[6] == "timer1/timer3/timer4");

  CHECK(p2.timeList[0] == Approx(14.3));
  CHECK(p2.timeExclList[0] == Approx(3.3));
  CHECK(p2.timeList[1] == Approx(7.7));
  CHECK(p2.timeExclList[1] == Approx(2.2));
#endif

  Libxml2Document doc;
  doc.newDoc("resources");
  tm.output_timing(NULL, doc, doc.getRoot());
  doc.dump("tmp2.xml");
}

TEST_CASE() [442/537]

qmcplusplus::TEST_CASE	(	"benchmark_DiracMatrixComputeCUDASingle_vs_legacy_1024_4"	,
		""	[wavefunction][fermion][.benchmark]
	)

Only runs if [benchmark] tag is passed.

Definition at line 230 of file benchmark_DiracMatrixComputeCUDA.cpp.

References DiracComputeBenchmarkParameters::batch_size, DiracMatrix< T_FP >::invert_transpose(), DiracMatrixComputeCUDA< VALUE_FP >::invert_transpose(), log_values(), qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::Units::meter, DiracComputeBenchmarkParameters::n, DiracComputeBenchmarkParameters::name, queue, and DiracComputeBenchmarkParameters::str().

{
  DiracComputeBenchmarkParameters params;
  params.name       = "Forced Serial Batched CUDA";
  params.n          = 1024;
  params.batch_size = 4;

  compute::Queue<PlatformKind::CUDA> queue;
  DiracMatrixComputeCUDA<double> dmcc;

  std::vector<Matrix<double>> spd_mats(params.batch_size, {params.n, params.n});
  std::vector<OffloadPinnedMatrix<double>> pinned_spd_mats(params.batch_size, {params.n, params.n});


  testing::MakeRngSpdMatrix<double> makeRngSpdMatrix;
  for (int im = 0; im < params.batch_size; ++im)
  {
    makeRngSpdMatrix(spd_mats[im]);
    for (int i = 0; i < params.n; ++i)
      for (int j = 0; j < params.n; ++j)
        pinned_spd_mats[im](i, j) = spd_mats[im](i, j);
  }

  std::vector<OffloadPinnedMatrix<double>> pinned_inv_mats(params.batch_size, {params.n, params.n});
  std::vector<OffloadPinnedVector<std::complex<double>>> log_values(params.batch_size);
  for (auto& log_value : log_values)
    log_value.resize(1, {0, 0});

  auto a_mats = makeRefVector<decltype(pinned_spd_mats)::value_type>(pinned_spd_mats);
  RefVector<OffloadPinnedMatrix<double>> inv_a_mats =
      makeRefVector<decltype(pinned_inv_mats)::value_type>(pinned_inv_mats);

  std::vector<bool> compute_mask(params.batch_size, true);
  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] {
      for (int im = 0; im < params.batch_size; ++im)
        dmcc.invert_transpose(queue, pinned_spd_mats[im], pinned_inv_mats[im], log_values[im]);
    });
  };


  DiracMatrix<double> dmat;
  std::vector<Matrix<double>> inv_mats_test(params.batch_size, {params.n, params.n});
  ;
  std::vector<std::complex<double>> log_values_test(params.batch_size);

  params.name = "legacy CPU";

  BENCHMARK_ADVANCED(params.str())(Catch::Benchmark::Chronometer meter)
  {
    meter.measure([&] {
      for (int im = 0; im < params.batch_size; ++im)
        dmat.invert_transpose(spd_mats[im], inv_mats_test[im], log_values_test[im]);
    });
  };
}

TEST_CASE() [443/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald Quasi2D staggered triangle"	,
		""	[hamiltonian]
	)

Definition at line 231 of file test_ewald_quasi2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), dot(), CoulombPBCAA::evaluate(), ParticleSet::getSpeciesSet(), lattice, LRCoulombSingleton::QUASI2D, ParticleSet::R, ParticleSet::setName(), sqrt(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.BoxBConds[2] = false; // ppn
  lattice.ndim = 2;
  const double alat = std::sqrt(2.0*M_PI/std::sqrt(3));
  lattice.R = 0.0;
  lattice.R(0, 0) = alat;
  lattice.R(1, 0) = -1.0/2*alat;
  lattice.R(1, 1) = std::sqrt(3)/2*alat;
  lattice.R(2, 2) = 2*alat;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  int npart = 2;
  elec.setName("e");
  elec.create({npart});
  // initialize fractional coordinates
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {2./3, 1./3, 0.0};
  // convert to Cartesian coordinates
  for (int i=0;i<npart;i++)
    elec.R[i] = dot(elec.R[i], lattice.R);

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.addTable(elec); // !!!! crucial to compute distance table

  CoulombPBCAA caa(elec, true, false, false);

  const int ntest = 4;
  const double zheight[ntest] = {0, 0.1, 0.5, 3.0};
  const double vmad_hon = -1.510964233;
  const double vmad_tri = -1.106102587;
  const double vmad_ref[ntest] = {vmad_hon, -1.4193042644, -1.2005504968, vmad_tri};
  double val;
  for (int itest=0; itest<ntest; itest++)
  {
    elec.R[1][2] = zheight[itest];
    elec.update();
    val = caa.evaluate(elec);
    CHECK(val/npart == Approx(vmad_ref[itest]));
  }
}

TEST_CASE() [444/537]

qmcplusplus::TEST_CASE	(	"HCN MO with cusp"	,
		""	[wavefunction]
	)

Definition at line 235 of file test_soa_cusp_corr.cpp.

References castCharToXMLChar(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), okay, Libxml2Document::parse(), XMLParticleParser::readXML(), and REQUIRE().

{
  Communicate* c = OHMMS::Controller;

  Libxml2Document doc;
  bool okay = doc.parse("hcn.structure.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& ions(*ions_ptr);
  XMLParticleParser parse_ions(ions);
  OhmmsXPathObject particleset_ion("//particleset[@name='ion0']", doc.getXPathContext());
  REQUIRE(particleset_ion.size() == 1);
  parse_ions.readXML(particleset_ion[0]);

  REQUIRE(ions.groups() == 3);
  REQUIRE(ions.R.size() == 3);
  ions.update();

  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& elec(*elec_ptr);
  XMLParticleParser parse_elec(elec);
  OhmmsXPathObject particleset_elec("//particleset[@name='e']", doc.getXPathContext());
  REQUIRE(particleset_elec.size() == 1);
  parse_elec.readXML(particleset_elec[0]);

  REQUIRE(elec.groups() == 2);
  REQUIRE(elec.R.size() == 14);

  elec.R = 0.0;

  elec.addTable(ions);
  elec.update();

  Libxml2Document doc2;
  okay = doc2.parse("hcn.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root2 = doc2.getRoot();

  WaveFunctionComponentBuilder::PSetMap particle_set_map;
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

  SPOSetBuilderFactory bf(c, elec, particle_set_map);

  OhmmsXPathObject MO_base("//determinantset", doc2.getXPathContext());
  REQUIRE(MO_base.size() == 1);

  xmlSetProp(MO_base[0], castCharToXMLChar("cuspCorrection"), castCharToXMLChar("yes"));

  const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
  auto& bb(*bb_ptr);

  OhmmsXPathObject slater_base("//determinant", doc2.getXPathContext());
  auto sposet = bb.createSPOSet(slater_base[0]);

  SPOSet::ValueVector values;
  SPOSet::GradVector dpsi;
  SPOSet::ValueVector d2psi;
  values.resize(7);
  dpsi.resize(7);
  d2psi.resize(7);

  elec.R = 0.0;
  elec.update();
  ParticleSet::SingleParticlePos newpos;
  elec.makeMove(0, newpos);

  sposet->evaluateValue(elec, 0, values);

  // Values from gen_cusp_corr.py
  CHECK(values[0] == Approx(0.00945227));
  CHECK(values[1] == Approx(0.0200836));
  CHECK(values[2] == Approx(0.416375));
  CHECK(values[3] == Approx(-0.0885443));
  CHECK(values[4] == Approx(0.273159));
  CHECK(values[5] == Approx(0));
  CHECK(values[6] == Approx(0));

  // Put electron near N atom
  elec.R[0][0] = -1.09;
  elec.update();
  elec.makeMove(0, newpos);

  values = 0.0;
  sposet->evaluateValue(elec, 0, values);
  //std::cout << "values = " << values << std::endl;
  // Values from gen_cusp_corr.py
  CHECK(values[0] == Approx(9.5150713253));
  CHECK(values[1] == Approx(-0.0086731542));
  CHECK(values[2] == Approx(-1.6426151116));
  CHECK(values[3] == Approx(0.6569242017));
  CHECK(values[4] == Approx(0.9775522176));
  CHECK(values[5] == Approx(0.0000000000));
  CHECK(values[6] == Approx(0.0000000000));


  values = 0.0;
  sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);

  //std::cout << "values = " << values << std::endl;
  //std::cout << "dpsi = " << dpsi << std::endl;
  //std::cout << "d2psi = " << d2psi << std::endl;

  // Values from gen_cusp_corr.py
  CHECK(values[0] == Approx(9.5150713253));
  CHECK(values[1] == Approx(-0.0086731542));
  CHECK(values[2] == Approx(-1.6426151116));
  CHECK(values[3] == Approx(0.6569242017));
  CHECK(values[4] == Approx(0.9775522176));
  CHECK(values[5] == Approx(0.0000000000));
  CHECK(values[6] == Approx(0.0000000000));

  CHECK(dpsi[0][0] == Approx(-66.5007223213));
  CHECK(dpsi[0][1] == Approx(0.0000000000));
  CHECK(dpsi[0][2] == Approx(0.0000000000));
  CHECK(d2psi[0] == Approx(-21540.9990552510));

  CHECK(values[1] == Approx(-0.0086731542));
  CHECK(dpsi[1][0] == Approx(0.0616909346));
  CHECK(dpsi[1][1] == Approx(0.0000000000));
  CHECK(dpsi[1][2] == Approx(0.0000000000));
  CHECK(d2psi[1] == Approx(19.8720529007));


  SPOSet::ValueMatrix all_values;
  SPOSet::GradMatrix all_grad;
  SPOSet::ValueMatrix all_lap;
  all_values.resize(7, 7);
  all_grad.resize(7, 7);
  all_lap.resize(7, 7);


  sposet->evaluate_notranspose(elec, 0, 7, all_values, all_grad, all_lap);

  // Values from gen_cusp_corr.py
  CHECK(values[0] == Approx(9.5150713253));

  CHECK(all_values[0][0] == Approx(9.5150713253));
  CHECK(all_grad[0][0][0] == Approx(-66.5007223213));
  CHECK(all_grad[0][0][1] == Approx(0.0000000000));
  CHECK(all_grad[0][0][2] == Approx(0.0000000000));
  CHECK(all_lap[0][0] == Approx(-21540.9990552510));

  CHECK(all_values[0][1] == Approx(-0.0086731542));
  CHECK(all_grad[0][1][0] == Approx(0.0616909346));
  CHECK(all_grad[0][1][1] == Approx(0.0000000000));
  CHECK(all_grad[0][1][2] == Approx(0.0000000000));
  CHECK(all_lap[0][1] == Approx(19.8720529007));


  // Test the makeClone method
  std::unique_ptr<SPOSet> sposet_clone(sposet->makeClone());

  sposet_clone->evaluate_notranspose(elec, 0, 7, all_values, all_grad, all_lap);

  // Values from gen_cusp_corr.py
  CHECK(values[0] == Approx(9.5150713253));

  CHECK(all_values[0][0] == Approx(9.5150713253));
  CHECK(all_grad[0][0][0] == Approx(-66.5007223213));
  CHECK(all_grad[0][0][1] == Approx(0.0000000000));
  CHECK(all_grad[0][0][2] == Approx(0.0000000000));
  CHECK(all_lap[0][0] == Approx(-21540.9990552510));

  CHECK(all_values[0][1] == Approx(-0.0086731542));
  CHECK(all_grad[0][1][0] == Approx(0.0616909346));
  CHECK(all_grad[0][1][1] == Approx(0.0000000000));
  CHECK(all_grad[0][1][2] == Approx(0.0000000000));
  CHECK(all_lap[0][1] == Approx(19.8720529007));
}

TEST_CASE() [445/537]

qmcplusplus::TEST_CASE	(	"OneBodyDensityMatrices::OneBodyDensityMatrices"	,
		""	[estimators]
	)

Definition at line 238 of file test_OneBodyDensityMatrices.cpp.

References ProjectData::BATCH, comm, OHMMS::Controller, doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), lattice, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), qmcplusplus::testing::makeSpeciesSet(), qmcplusplus::testing::makeTestLattice(), node, obdmi, oeba, okay, Libxml2Document::parseFromString(), particle_pool, pset_target, species_set, test_project, OneBodyDensityMatricesTests< T >::testCopyConstructor(), and wavefunction_pool.

{
  using Input        = testing::ValidOneBodyDensityMatricesInput;
  using SpeciesCases = testing::SpeciesCases;
  Libxml2Document doc;
  bool okay = doc.parseFromString(Input::xml[Input::valid::VANILLA]);
  if (!okay)
    throw std::runtime_error("cannot parse OneBodyDensitMatricesInput section");
  xmlNodePtr node = doc.getRoot();
  OneBodyDensityMatricesInput obdmi(node);
  auto lattice     = testing::makeTestLattice();
  auto species_set = testing::makeSpeciesSet(SpeciesCases::GOOD);

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm;
  comm = OHMMS::Controller;

  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset_target = *(particle_pool.getParticleSet("e"));
  auto& spo_map     = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap();

  // Good constructor
  OneBodyDensityMatrices obdm(std::move(obdmi), lattice, species_set, spo_map, pset_target);
  // make sure there is something in obdm's data
  testing::OEBAccessor oeba(obdm);
  oeba[0] = 1.0;
  testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
  obdmt.testCopyConstructor(obdm);

  species_set = testing::makeSpeciesSet(SpeciesCases::NO_MEMBERSIZE);
  CHECK_THROWS_AS(OneBodyDensityMatrices(std::move(obdmi), lattice, species_set, spo_map, pset_target),
                  UniformCommunicateError);
}

TEST_CASE() [446/537]

qmcplusplus::TEST_CASE	(	"SPO input spline from xml LiH_msd arbitrary species"	,
		""	[wavefunction]
	)

Definition at line 253 of file test_spo_collection_input_MSD_LCAO_h5.cpp.

References app_log(), and test_LiH_msd_xml_input_with_positron().

{
  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd with positron xml input style" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1 = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no" href="LiH.orbs.h5">
      <sposet basisset="LCAOBSet" name="spo-up" size="5">
        <occupation mode="ground"/>
        <coefficient size="5" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-dn" size="5">
        <occupation mode="ground"/>
        <coefficient size="5" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-ps" size="5">
        <occupation mode="ground"/>
        <coefficient size="5" spindataset="0"/>
      </sposet>
    </sposet_collection>
    <determinantset>
      <multideterminant optimize="yes" spo_0="spo-up" spo_1="spo-dn" spo_2="spo-ps">
        <detlist size="2" type="DETS" nc0="0" nc1="0" nc2="0" ne0="2" ne1="2" ne2="1" nstates="5" cutoff="1e-20">
          <ci id="CIcoeff_0" coeff="0.7071" qchem_coeff="0.7071" occ0="11000" occ1="11000" occ2="10000"/>
          <ci id="CIcoeff_1" coeff="-0.7071" qchem_coeff="-0.7071" occ0="10100" occ1="11000" occ2="00100" />
        </detlist>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd_xml_input_with_positron(spo_xml_string1, "spo-ps", 5, 105);
}

TEST_CASE() [447/537]

qmcplusplus::TEST_CASE	(	"PolynomialFunctor3D Jastrow"	,
		""	[wavefunction]
	)

Definition at line 254 of file test_polynomial_eeI_jastrow.cpp.

References DC_POS, DC_POS_OFFLOAD, and test_J3_polynomial3D().

{
  test_J3_polynomial3D(DynamicCoordinateKind::DC_POS);
  test_J3_polynomial3D(DynamicCoordinateKind::DC_POS_OFFLOAD);
}

TEST_CASE() [448/537]

qmcplusplus::TEST_CASE	(	"Ceperley Force"	,
		""	[hamiltonian]
	)

From the 'Force.ipynb' Jupyter notebook

Definition at line 255 of file test_force.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ForceCeperley::c, CHECK(), ParticleSet::create(), qmcplusplus::Units::charge::e, ForceCeperley::evaluate(), ForceBase::getForces(), ForceBase::getForcesIonIon(), ParticleSet::getSpeciesSet(), ForceCeperley::InitMatrix(), ForceCeperley::N_basis, ParticleSet::R, ForceCeperley::Rcut, ParticleSet::resetGroups(), ForceBase::setAddIonIon(), ParticleSet::setName(), and ParticleSet::update().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({2});
  ions.R[0] = {0.0, 0.0, 0.0};
  ions.R[1] = {2.0, 0.0, 0.0};
  elec.setName("elec");
  elec.create({2});
  elec.R[0]                   = {0.0, 1.0, 0.0};
  elec.R[1]                   = {0.2, 0.3, 0.0};
  SpeciesSet& tspecies        = elec.getSpeciesSet();
  int upIdx                   = tspecies.addSpecies("u");
  int massIdx                 = tspecies.addAttribute("mass");
  int eChargeIdx              = tspecies.addAttribute("charge");
  tspecies(eChargeIdx, upIdx) = -1.0;
  tspecies(massIdx, upIdx)    = 1.0;
  //elec.createSK();

  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;
  //ions.createSK();
  ions.resetGroups();

  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();

  ForceCeperley force(ions, elec);
  force.InitMatrix();

  /// From the 'Force.ipynb' Jupyter notebook
  // for m_exp=2, N_basis=4, Rcut=0.4
  double coeff[4] = {4375, -44296.9, 147656, -161133};
  for (int i = 0; i < 4; i++)
  {
    CHECK(force.c[i] == Approx(coeff[i]));
  }

  ions.update();
  elec.update();

  force.setAddIonIon(true); // is true by default
  force.evaluate(elec);
  std::cout << " Force ionion = " << force.getForcesIonIon() << std::endl;
  std::cout << " Force = " << force.getForces() << std::endl;
  CHECK(force.getForces()[0][0] == Approx(8.99061106).epsilon(1e-4));
  CHECK(force.getForces()[0][1] == Approx(14.86091659).epsilon(1e-4));
  CHECK(force.getForces()[0][2] == Approx(0.0));
  CHECK(force.getForces()[1][0] == Approx(-0.2250998297).epsilon(1e-4));
  CHECK(force.getForces()[1][1] == Approx(0.1388117844).epsilon(1e-4));
  CHECK(force.getForces()[1][2] == Approx(0.0));

  force.N_basis = 6;
  force.Rcut    = 0.8;
  force.InitMatrix();
  // for m_exp=2, N_basis=6, Rcut=0.800000
  double coeff2[6] = {3281.25, -33837.9, 135352, -261841, 245476, -89496.4};
  for (int i = 0; i < 6; i++)
  {
    CHECK(force.c[i] == Approx(coeff2[i]));
  }
}

TEST_CASE() [449/537]

qmcplusplus::TEST_CASE	(	"Einspline SPO from HDF diamond_2x1x1 5 electrons"	,
		""	[wavefunction]
	)

Definition at line 261 of file test_einset.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), EinsplineSetBuilder::createSPOSetFromXML(), Vector< T, Alloc >::device_data(), QMCTraits::DIM_VGL, doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), imag(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), Array< T, D, ALLOC >::resize(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and Vector< T, Alloc >::updateTo().

{
  Communicate* c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  // diamondC_2x1x1
  lattice.R = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({4});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};
  ions_.R[2] = {3.37316115, 3.37316115, 0.0};
  ions_.R[3] = {5.05974173, 5.05974173, 1.68658058};


  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({5});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 0.0};
  elec_.R[2] = {0.0, 1.1, 0.0};
  elec_.R[3] = {0.0, 1.2, 0.0};
  elec_.R[4] = {0.0, 1.3, 0.0};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  //diamondC_2x1x1
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="float" size="5"/>
</tmp>
)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr ein1 = xmlFirstElementChild(root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  // for vgl
  SPOSet::ValueMatrix psiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::GradMatrix dpsiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), spo->getOrbitalSetSize());
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

  // real part
  // due to the different ordering of bands skip the tests on CUDA+Real builds
  // checking evaluations, reference values are not independently generated.
  // value
  CHECK(std::real(psiM[1][0]) == Approx(0.9008999467));
  CHECK(std::real(psiM[1][1]) == Approx(1.2383049726));
  // grad
  CHECK(std::real(dpsiM[1][0][0]) == Approx(0.0025820041));
  CHECK(std::real(dpsiM[1][0][1]) == Approx(-0.1880052537));
  CHECK(std::real(dpsiM[1][0][2]) == Approx(-0.0025404284));
  CHECK(std::real(dpsiM[1][1][0]) == Approx(0.1069662273));
  CHECK(std::real(dpsiM[1][1][1]) == Approx(-0.4364597797));
  CHECK(std::real(dpsiM[1][1][2]) == Approx(-0.106951952));
  // lapl
  CHECK(std::real(d2psiM[1][0]) == Approx(-1.3757134676));
  CHECK(std::real(d2psiM[1][1]) == Approx(-2.4803137779));

#if defined(QMC_COMPLEX)
  // imaginary part
  // value
  CHECK(std::imag(psiM[1][0]) == Approx(0.9008999467));
  CHECK(std::imag(psiM[1][1]) == Approx(1.2383049726));
  // grad
  CHECK(std::imag(dpsiM[1][0][0]) == Approx(0.0025820041));
  CHECK(std::imag(dpsiM[1][0][1]) == Approx(-0.1880052537));
  CHECK(std::imag(dpsiM[1][0][2]) == Approx(-0.0025404284));
  CHECK(std::imag(dpsiM[1][1][0]) == Approx(0.1069453433));
  CHECK(std::imag(dpsiM[1][1][1]) == Approx(-0.43649593));
  CHECK(std::imag(dpsiM[1][1][2]) == Approx(-0.1069145575));
  // lapl
  CHECK(std::imag(d2psiM[1][0]) == Approx(-1.3757134676));
  CHECK(std::imag(d2psiM[1][1]) == Approx(-2.4919104576));
#endif

  // test batched interfaces
  ParticleSet elec_2(elec_);
  // interchange positions
  elec_2.R[0] = elec_.R[1];
  elec_2.R[1] = elec_.R[0];
  RefVectorWithLeader<ParticleSet> p_list(elec_);
  p_list.push_back(elec_);
  p_list.push_back(elec_2);

  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo);
  spo_list.push_back(*spo);
  spo_list.push_back(*spo_2);

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec_.createResource(pset_res);
  spo->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

  SPOSet::ValueVector psi(spo->getOrbitalSetSize());
  SPOSet::GradVector dpsi(spo->getOrbitalSetSize());
  SPOSet::ValueVector d2psi(spo->getOrbitalSetSize());
  SPOSet::ValueVector psi_2(spo->getOrbitalSetSize());
  SPOSet::GradVector dpsi_2(spo->getOrbitalSetSize());
  SPOSet::ValueVector d2psi_2(spo->getOrbitalSetSize());

  RefVector<SPOSet::ValueVector> psi_v_list;
  RefVector<SPOSet::GradVector> dpsi_v_list;
  RefVector<SPOSet::ValueVector> d2psi_v_list;

  psi_v_list.push_back(psi);
  psi_v_list.push_back(psi_2);
  dpsi_v_list.push_back(dpsi);
  dpsi_v_list.push_back(dpsi_2);
  d2psi_v_list.push_back(d2psi);
  d2psi_v_list.push_back(d2psi_2);

  spo->mw_evaluateVGL(spo_list, p_list, 0, psi_v_list, dpsi_v_list, d2psi_v_list);
  // real part
  // due to the different ordering of bands skip the tests on CUDA+Real builds
  // checking evaluations, reference values are not independently generated.
  // value
  CHECK(std::real(psi_v_list[1].get()[0]) == Approx(0.9008999467));
  CHECK(std::real(psi_v_list[1].get()[1]) == Approx(1.2383049726));
  // grad
  CHECK(std::real(dpsi_v_list[1].get()[0][0]) == Approx(0.0025820041));
  CHECK(std::real(dpsi_v_list[1].get()[0][1]) == Approx(-0.1880052537));
  CHECK(std::real(dpsi_v_list[1].get()[0][2]) == Approx(-0.0025404284));
  CHECK(std::real(dpsi_v_list[1].get()[1][0]) == Approx(0.1069662273));
  CHECK(std::real(dpsi_v_list[1].get()[1][1]) == Approx(-0.4364597797));
  CHECK(std::real(dpsi_v_list[1].get()[1][2]) == Approx(-0.106951952));
  // lapl
  CHECK(std::real(d2psi_v_list[1].get()[0]) == Approx(-1.3757134676));
  CHECK(std::real(d2psi_v_list[1].get()[1]) == Approx(-2.4803137779));

#if defined(QMC_COMPLEX)
  // imaginary part
  // value
  CHECK(std::imag(psi_v_list[1].get()[0]) == Approx(0.9008999467));
  CHECK(std::imag(psi_v_list[1].get()[1]) == Approx(1.2383049726));
  // grad
  CHECK(std::imag(dpsi_v_list[1].get()[0][0]) == Approx(0.0025820041));
  CHECK(std::imag(dpsi_v_list[1].get()[0][1]) == Approx(-0.1880052537));
  CHECK(std::imag(dpsi_v_list[1].get()[0][2]) == Approx(-0.0025404284));
  CHECK(std::imag(dpsi_v_list[1].get()[1][0]) == Approx(0.1069453433));
  CHECK(std::imag(dpsi_v_list[1].get()[1][1]) == Approx(-0.43649593));
  CHECK(std::imag(dpsi_v_list[1].get()[1][2]) == Approx(-0.1069145575));
  // lapl
  CHECK(std::imag(d2psi_v_list[1].get()[0]) == Approx(-1.3757134676));
  CHECK(std::imag(d2psi_v_list[1].get()[1]) == Approx(-2.4919104576));
#endif

  const size_t nw = 2;
  std::vector<SPOSet::ValueType> ratio_v(nw);
  std::vector<SPOSet::GradType> grads_v(nw);

  Vector<SPOSet::ValueType, OffloadPinnedAllocator<SPOSet::ValueType>> inv_row(5);
  inv_row = {0.1, 0.2, 0.3, 0.4, 0.5};
  inv_row.updateTo();

  std::vector<const SPOSet::ValueType*> inv_row_ptr(nw, inv_row.device_data());

  SPOSet::OffloadMWVGLArray phi_vgl_v;
  phi_vgl_v.resize(QMCTraits::DIM_VGL, nw, 5);
  spo->mw_evaluateVGLandDetRatioGrads(spo_list, p_list, 0, inv_row_ptr, phi_vgl_v, ratio_v, grads_v);
#if !defined(QMC_COMPLEX)
  CHECK(std::real(ratio_v[0]) == Approx(0.2365307168));
  CHECK(std::real(grads_v[0][0]) == Approx(-5.4095164399));
  CHECK(std::real(grads_v[0][1]) == Approx(14.37990087));
  CHECK(std::real(grads_v[0][2]) == Approx(16.9374788259));
  CHECK(std::real(ratio_v[1]) == Approx(1.0560744941));
  CHECK(std::real(grads_v[1][0]) == Approx(-0.0863436466));
  CHECK(std::real(grads_v[1][1]) == Approx(-0.7499371447));
  CHECK(std::real(grads_v[1][2]) == Approx(0.8570534314));
#endif
}

TEST_CASE() [450/537]

qmcplusplus::TEST_CASE	(	"DiracDeterminantBatched_second"	,
		""	[wavefunction][fermion]
	)

Definition at line 263 of file test_DiracDeterminantBatched.cpp.

{
#if defined(ENABLE_OFFLOAD) && defined(ENABLE_CUDA)
  test_DiracDeterminantBatched_second<PlatformKind::CUDA>();
#endif
#if defined(ENABLE_OFFLOAD) && defined(ENABLE_SYCL)
  test_DiracDeterminantBatched_second<PlatformKind::SYCL>();
#endif
  test_DiracDeterminantBatched_second<PlatformKind::OMPTARGET>();
}

TEST_CASE() [451/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A BCC 3 particles"	,
		""	[hamiltonian]
	)

Definition at line 267 of file test_coulomb_pbcAA.cpp.

References DC_POS, DC_POS_OFFLOAD, and test_CoulombPBCAA_3p().

{
  test_CoulombPBCAA_3p(DynamicCoordinateKind::DC_POS);
  test_CoulombPBCAA_3p(DynamicCoordinateKind::DC_POS_OFFLOAD);
}

TEST_CASE() [452/537]

qmcplusplus::TEST_CASE	(	"InputSection::InvalidElement"	,
		""	[estimators]
	)

Definition at line 273 of file test_InputSection.cpp.

References doc, Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), InputSection::readXML(), and REQUIRE().

{
  std::string invalid_element{R"(<test> &lt; </test>)"};
  Libxml2Document doc;
  bool okay = doc.parseFromString(invalid_element);
  REQUIRE(okay);
  xmlNodePtr cur = doc.getRoot();
  TestInputSection ti;
  CHECK_THROWS_AS(ti.readXML(cur), UniformCommunicateError);
}

TEST_CASE() [453/537]

qmcplusplus::TEST_CASE	(	"OneBodyDensityMatrices::generateSamples"	,
		""	[estimators]
	)

Definition at line 274 of file test_OneBodyDensityMatrices.cpp.

References ProjectData::BATCH, comm, OHMMS::Controller, doc, Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), node, obdmi, okay, Libxml2Document::parseFromString(), particle_pool, pset_target, species_set, test_project, and wavefunction_pool.

{
  using Input = testing::ValidOneBodyDensityMatricesInput;

  using MCPWalker = OperatorEstBase::MCPWalker;

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;

  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& pset_target = *(particle_pool.getParticleSet("e"));
  auto& species_set = pset_target.getSpeciesSet();
  auto& spo_map     = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap();

  auto samplingCaseRunner = [&pset_target, &species_set, &spo_map](Input::valid test_case) {
    Libxml2Document doc;

    bool okay = doc.parseFromString(Input::xml[test_case]);
    if (!okay)
      throw std::runtime_error("cannot parse OneBodyDensitMatricesInput section");
    xmlNodePtr node = doc.getRoot();
    OneBodyDensityMatricesInput obdmi(node);

    OneBodyDensityMatrices obDenMat(std::move(obdmi), pset_target.getLattice(), species_set, spo_map, pset_target);

    testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
    //Get control over which rng is used.
    //we don't want FakeRandom.
    StdRandom<OneBodyDensityMatrices::FullPrecRealType> rng;
    obdmt.testGenerateSamples(test_case, obDenMat, pset_target, rng);
  };

  samplingCaseRunner(Input::valid::VANILLA);
  samplingCaseRunner(Input::valid::SCALE);
  samplingCaseRunner(Input::valid::GRID);
}

TEST_CASE() [454/537]

qmcplusplus::TEST_CASE	(	"CoulombAA::mw_evaluatePerParticle"	,
		""	[hamiltonian]
	)

Definition at line 274 of file test_coulomb_pbcAA.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), Matrix< T, Alloc >::begin(), CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), CoulombPBCAA::createResource(), ParticleSet::createResource(), ParticleSet::createSK(), DC_POS, DC_POS_OFFLOAD, qmcplusplus::testing::getParticularListener(), ParticleSet::getSpeciesSet(), OperatorBase::getValue(), CoulombPBCAA::informOfPerParticleListener(), lattice, CoulombPBCAA::mw_evaluatePerParticle(), ParticleSet::mw_update(), CoulombPBCAA::myConst, ParticleSet::R, ParticleSet::setName(), and ParticleSet::update().

{
  using testing::getParticularListener;
  LRCoulombSingleton::CoulombHandler = 0;

  // Constructing a mock "golden" set of walker elements
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R.diagonal(1.0);
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);

  elec.setName("elec");
  elec.create({2});
  elec.R[0]                  = {0.0, 0.5, 0.0};
  elec.R[1]                  = {0.0, 0.0, 0.0};
  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  // The XMLParticleParser always calls createSK on particle sets it creates.
  // Since most code assumes a valid particle set is as created by XMLParticleParser,
  // we must call createSK().
  elec.createSK();
  elec.update();
  // golden particle set valid (enough for this test)

  DynamicCoordinateKind kind = DynamicCoordinateKind::DC_POS;
  // golden CoulombPBCAA
  CoulombPBCAA caa(elec, true, false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD);

  // mock golden wavefunction, only needed to satisfy APIs
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);

  // informOfPerParticleListener should be called on the golden instance of this operator if there
  // are listeners present for it.  This would normally be done by QMCHamiltonian but this is a unit test.
  caa.informOfPerParticleListener();

  // Now we can make a clone of the mock walker
  ParticleSet elec2(elec);

  elec2.R[0] = {0.0, 0.5, 0.1};
  elec2.R[1] = {0.6, 0.05, -0.1};
  elec2.update();

  CoulombPBCAA caa2(elec2, true, false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD);
  RefVector<OperatorBase> caas{caa, caa2};
  RefVectorWithLeader<OperatorBase> o_list(caa, caas);

  TrialWaveFunction psi_clone(runtime_options);
  RefVectorWithLeader<TrialWaveFunction> twf_list(psi, {psi, psi_clone});

  // Self-energy correction, no background charge for e-e interaction
  double consts = caa.myConst;
  CHECK(consts == Approx(-6.3314780332));
  RefVector<ParticleSet> ptcls{elec, elec2};
  RefVectorWithLeader<ParticleSet> p_list(elec, ptcls);

  ResourceCollection caa_res("test_caa_res");
  caa.createResource(caa_res);
  ResourceCollectionTeamLock<OperatorBase> caa_lock(caa_res, o_list);

  ResourceCollection pset_res("test_pset_res");
  elec.createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> pset_lock(pset_res, p_list);

  // The test Listener emitted by getParticularListener binds a Matrix
  // it will write the reported data into it with each walker's particle values
  // in a row.
  Matrix<Real> local_pots(2);
  Matrix<Real> local_pots2(2);

  std::vector<ListenerVector<Real>> listeners;
  listeners.emplace_back("localenergy", getParticularListener(local_pots));
  listeners.emplace_back("localenergy", getParticularListener(local_pots2));
  std::vector<ListenerVector<Real>> ion_listeners;

  ParticleSet::mw_update(p_list);

  caa.mw_evaluatePerParticle(o_list, twf_list, p_list, listeners, ion_listeners);
  CHECK(caa.getValue() == Approx(-2.9332312765));
  CHECK(caa2.getValue() == Approx(-3.4537460926));
  // Check that the sum of the particle energies == the total
  CHECK(std::accumulate(local_pots.begin(), local_pots.begin() + local_pots.cols(), 0.0) == Approx(-2.9332312765));
  CHECK(std::accumulate(local_pots[1], local_pots[1] + local_pots.cols(), 0.0) == Approx(-3.4537460926));
  // Check that the second listener received the same data
  auto check_matrix_result = checkMatrix(local_pots, local_pots2);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [455/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs SplineR2R hcpBe values"	,
		""	[wavefunction]
	)

Definition at line 274 of file test_RotatedSPOs_NLPP.cpp.

References test_hcpBe_rotation().

{
  SECTION("nlpp non-batched")
  {
    bool use_single_det   = GENERATE(true, false);
    bool use_nlpp_batched = false;
    test_hcpBe_rotation(use_single_det, use_nlpp_batched);
  }

  SECTION("nlpp batched")
  {
    bool use_single_det   = true;
    bool use_nlpp_batched = true;
    test_hcpBe_rotation(use_single_det, use_nlpp_batched);
  }
}

TEST_CASE() [456/537]

qmcplusplus::TEST_CASE	(	"test_timer_nested_profile_collate"	,
		""	[utilities]
	)

Definition at line 280 of file test_timer.cpp.

References TimerManager< TIMER >::collate_stack_profile(), convert_to_ns(), TimerManager< TIMER >::createTimer(), doc, Libxml2Document::dump(), Libxml2Document::getRoot(), TimerManager< TIMER >::StackProfileData::names, Libxml2Document::newDoc(), TimerManager< TIMER >::output_timing(), REQUIRE(), qmcplusplus::Units::time::s, TimerManager< TIMER >::set_timer_threshold(), TimerType< CLOCK >::start(), TimerType< CLOCK >::stop(), and timer_level_fine.

{
  FakeTimerManager tm;
  tm.set_timer_threshold(timer_level_fine);
  FakeTimer* t1  = tm.createTimer("timer1");
  FakeTimer* t2  = tm.createTimer("timer2");
  FakeTimer* t2b = tm.createTimer("timer2");
  FakeTimer* t3  = tm.createTimer("timer3");


  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.1s);
  t1->start();
  t2->start();
  t3->start();
  t3->stop();
  t2->stop();
  t2b->start();
  t3->start();
  t3->stop();
  t2b->stop();
  t2->start();
  t3->start();
  t3->stop();
  t2->stop();
  t2b->start();
  t3->start();
  t3->stop();
  t2b->stop();
  t1->stop();


  FakeTimerManager::StackProfileData p2;
  tm.collate_stack_profile(NULL, p2);
  //tm.print_stack(NULL);
#ifdef ENABLE_TIMERS
  REQUIRE(p2.names.size() == 3);
  REQUIRE(p2.names[0] == "timer1");
  REQUIRE(p2.names[1] == "timer1/timer2");
  REQUIRE(p2.names[2] == "timer1/timer2/timer3");
#endif

  Libxml2Document doc;
  doc.newDoc("resources");
  tm.output_timing(NULL, doc, doc.getRoot());
  doc.dump("tmp3.xml");
}

TEST_CASE() [457/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs createRotationIndices"	,
		""	[wavefunction]
	)

Definition at line 282 of file test_RotatedSPOs.cpp.

References CHECK(), RotatedSPOs::createRotationIndices(), and RotatedSPOs::createRotationIndicesFull().

{
  // No active-active or virtual-virtual rotations
  // Only active-virtual
  RotatedSPOs::RotationIndices rot_ind;
  int nel = 1;
  int nmo = 3;
  RotatedSPOs::createRotationIndices(nel, nmo, rot_ind);
  CHECK(rot_ind.size() == 2);

  // Full rotation contains all rotations
  // Size should be number of pairs of orbitals: nmo*(nmo-1)/2
  RotatedSPOs::RotationIndices full_rot_ind;
  RotatedSPOs::createRotationIndicesFull(nel, nmo, full_rot_ind);
  CHECK(full_rot_ind.size() == 3);

  nel = 2;
  RotatedSPOs::RotationIndices rot_ind2;
  RotatedSPOs::createRotationIndices(nel, nmo, rot_ind2);
  CHECK(rot_ind2.size() == 2);

  RotatedSPOs::RotationIndices full_rot_ind2;
  RotatedSPOs::createRotationIndicesFull(nel, nmo, full_rot_ind2);
  CHECK(full_rot_ind2.size() == 3);

  nmo = 4;
  RotatedSPOs::RotationIndices rot_ind3;
  RotatedSPOs::createRotationIndices(nel, nmo, rot_ind3);
  CHECK(rot_ind3.size() == 4);

  RotatedSPOs::RotationIndices full_rot_ind3;
  RotatedSPOs::createRotationIndicesFull(nel, nmo, full_rot_ind3);
  CHECK(full_rot_ind3.size() == 6);
}

TEST_CASE() [458/537]

qmcplusplus::TEST_CASE	(	"mw_evaluate Numerical He"	,
		""	[wavefunction]
	)

Definition at line 283 of file test_MO.cpp.

References test_He_mw().

{ test_He_mw(true); }

TEST_CASE() [459/537]

qmcplusplus::TEST_CASE	(	"InputSection::init"	,
		""	[estimators]
	)

Definition at line 284 of file test_InputSection.cpp.

References InputSection::init().

{
  SECTION("bad type handling")
  {
    TestInputSection ti;
    CHECK_THROWS_AS(ti.init({{"full", bool(false)}, {"count", int(15)}, {"width", int(10)}}), UniformCommunicateError);
  }
  SECTION("minimum required attributes and parameters")
  {
    // initialize
    TestInputSection ti;
    ti.init({{"full", bool(false)}, {"count", int(15)}});

    ti.report(std::cout);

    // assigned from initializer-list
    CHECK(ti.has("full"));
    CHECK(ti.has("count"));
    // assigned from defaults
    CHECK(ti.has("name"));
    CHECK(ti.has("samples"));
    CHECK(ti.has("width"));
    CHECK(ti.has("rational"));
    // unassigned
    CHECK(!ti.has("kmax"));
    CHECK(!ti.has("label"));
    // check value correctness
    CHECK(ti.get<bool>("full") == false);
    CHECK(ti.get<int>("count") == 15);
    CHECK(ti.get<std::string>("name") == "demo");
    CHECK(ti.get<int>("samples") == 20);
    CHECK(ti.get<Real>("width") == Approx(1.0));
    CHECK(ti.get<bool>("rational") == false);
  }


  SECTION("complete attributes and parameters")
  {
    // initialize
    TestInputSection ti;
    ti.init({{"name", std::string("alice")},
             {"samples", int(10)},
             {"kmax", Real(3.0)},
             {"full", bool(false)},
             {"label", std::string("relative")},
             {"count", int(15)},
             {"width", Real(2.5)},
             {"rational", bool(true)},
             {"sposets", std::vector<std::string>{"spo1", "spo2"}},
             {"center", InputSection::Position(0.0, 0.0, 0.1)}});

    ti.report(std::cout);
    // assigned from initializer-list
    CHECK(ti.has("name"));
    CHECK(ti.has("samples"));
    CHECK(ti.has("kmax"));
    CHECK(ti.has("full"));
    CHECK(ti.has("label"));
    CHECK(ti.has("count"));
    CHECK(ti.has("width"));
    CHECK(ti.has("rational"));
    // check value correctness
    CHECK(ti.get<std::string>("name") == "alice");
    CHECK(ti.get<int>("samples") == 10);
    CHECK(ti.get<Real>("kmax") == Approx(3.0));
    CHECK(ti.get<bool>("full") == false);
    CHECK(ti.get<std::string>("label") == "relative");
    CHECK(ti.get<int>("count") == 15);
    CHECK(ti.get<Real>("width") == Approx(2.5));
    CHECK(ti.get<bool>("rational") == true);
    CHECK(ti.get<std::vector<std::string>>("sposets") == std::vector<std::string>{"spo1", "spo2"});
    CHECK(ti.get<InputSection::Position>("center") == InputSection::Position(0.0, 0.0, 0.1));
  }


  SECTION("invalid type assignment")
  {
    TestInputSection ti;
    CHECK_THROWS_AS(ti.init({{"full", bool(false)}, {"count", Real(15.)}}), UniformCommunicateError);
  }
}

TEST_CASE() [460/537]

qmcplusplus::TEST_CASE	(	"DiracDeterminant_second"	,
		""	[wavefunction][fermion]
	)

Definition at line 285 of file test_DiracDeterminant.cpp.

References ACCEL, and HOST.

{
  test_DiracDeterminant_second<DiracDeterminant<>>(DetMatInvertor::HOST);
  test_DiracDeterminant_second<DiracDeterminant<>>(DetMatInvertor::ACCEL);
#if defined(ENABLE_CUDA)
  test_DiracDeterminant_second<DiracDeterminant<DelayedUpdateCUDA<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::HOST);
  test_DiracDeterminant_second<DiracDeterminant<DelayedUpdateCUDA<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::ACCEL);
#elif defined(ENABLE_SYCL)
  test_DiracDeterminant_second<DiracDeterminant<DelayedUpdateSYCL<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::HOST);
#endif
}

TEST_CASE() [461/537]

qmcplusplus::TEST_CASE	(	"SOECPotential"	,
		""	[hamiltonian]
	)

Definition at line 285 of file test_SOECPotential.cpp.

References doSOECPotentialTest().

{
  //do test using VPs. This uses mw_ APIs for TWF in the mw_ SOECP APIs
  doSOECPotentialTest(true);
  //do test without VPs. This uses legacy APIs for TWF in the mw_ SOECP APIs
  doSOECPotentialTest(false);
}

TEST_CASE() [462/537]

qmcplusplus::TEST_CASE	(	"SPO input spline from h5 LiH_msd arbitrary species"	,
		""	[wavefunction]
	)

Definition at line 285 of file test_spo_collection_input_MSD_LCAO_h5.cpp.

References app_log(), and test_LiH_msd_xml_input_with_positron().

{
  app_log() << "-------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd with positron h5 input style" << std::endl;
  app_log() << "-------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1 = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="no" href="LiH.orbs.h5">
      <sposet basisset="LCAOBSet" name="spo-up" size="5">
        <occupation mode="ground"/>
        <coefficient size="5" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-dn" size="5">
        <occupation mode="ground"/>
        <coefficient size="5" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-ps" size="5">
        <occupation mode="ground"/>
        <coefficient size="5" spindataset="0"/>
      </sposet>
    </sposet_collection>
    <determinantset>
      <multideterminant optimize="yes" spo_0="spo-up" spo_1="spo-dn" spo_2="spo-ps">
        <detlist size="2" type="DETS" cutoff="1e-20" href="LiH.Multidet.h5"/>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd_xml_input_with_positron(spo_xml_string1, "spo-ps", 5, 105);
}

TEST_CASE() [463/537]

qmcplusplus::TEST_CASE	(	"Cartesian Tensor evaluateWithThirdDeriv subset"	,
		""	[numerics]
	)

Definition at line 287 of file test_cartesian_tensor.cpp.

References CHECK(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::evaluateWithThirdDeriv(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getGGGYlm(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getGradYlm(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getHessYlm(), and CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getYlm().

{
  CartesianTensor<double, TinyVector<double, 3>> ct(6);

  TinyVector<double, 3> pt(1.3, 1.2, -0.5);
  ct.evaluateWithThirdDeriv(pt);

  //for (int i = 0; i < 35; i++) {
  //  std::cout << "XYZ = " << i << " " << ct.getYlm(i) << " " << ct.getGGGYlm(i) <<  std::endl;
  //}


  CHECK(ct.getYlm(0) == Approx(0.282094791774));


  CHECK(ct.getYlm(27) == Approx(-0.363846924275));
  CHECK(ct.getGradYlm(27)[0] == Approx(-0.279882249443));
  CHECK(ct.getGradYlm(27)[1] == Approx(0));
  CHECK(ct.getGradYlm(27)[2] == Approx(2.18308154565));

  CHECK(ct.getHessYlm(27)(0, 0) == Approx(0));
  CHECK(ct.getHessYlm(27)(0, 1) == Approx(0));
  CHECK(ct.getHessYlm(27)(0, 2) == Approx(1.67929349666));
  CHECK(ct.getHessYlm(27)(1, 0) == Approx(0));
  CHECK(ct.getHessYlm(27)(1, 1) == Approx(0));
  CHECK(ct.getHessYlm(27)(1, 2) == Approx(0));
  CHECK(ct.getHessYlm(27)(2, 0) == Approx(1.67929349666));
  CHECK(ct.getHessYlm(27)(2, 1) == Approx(0));
  CHECK(ct.getHessYlm(27)(2, 2) == Approx(-8.73232618261));


  CHECK(ct.getGGGYlm(27)[0](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[0](2, 2) == Approx(-6.71717398662));
  CHECK(ct.getGGGYlm(27)[1](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[1](2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(27)[2](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[2](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[2](0, 2) == Approx(-6.71717398662));
  CHECK(ct.getGGGYlm(27)[2](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(27)[2](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[2](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(27)[2](2, 0) == Approx(-6.71717398662));
  CHECK(ct.getGGGYlm(27)[2](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(27)[2](2, 2) == Approx(17.4646523652));


  CHECK(ct.getYlm(62) == Approx(-4.19700340252));
  CHECK(ct.getGradYlm(62)[0] == Approx(0));
  CHECK(ct.getGradYlm(62)[1] == Approx(-17.4875141772));
  CHECK(ct.getGradYlm(62)[2] == Approx(8.39400680505));

  CHECK(ct.getHessYlm(62)(0, 0) == Approx(0));
  CHECK(ct.getHessYlm(62)(0, 1) == Approx(0));
  CHECK(ct.getHessYlm(62)(0, 2) == Approx(0));
  CHECK(ct.getHessYlm(62)(1, 0) == Approx(0));
  CHECK(ct.getHessYlm(62)(1, 1) == Approx(-58.291713924));
  CHECK(ct.getHessYlm(62)(1, 2) == Approx(34.9750283544));
  CHECK(ct.getHessYlm(62)(2, 0) == Approx(0));
  CHECK(ct.getHessYlm(62)(2, 1) == Approx(34.9750283544));
  CHECK(ct.getHessYlm(62)(2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(62)[0](2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[1](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[1](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(62)[1](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[1](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[1](1, 1) == Approx(-145.72928481));
  CHECK(ct.getGGGYlm(62)[1](1, 2) == Approx(116.583427848));
  CHECK(ct.getGGGYlm(62)[1](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[1](2, 1) == Approx(116.583427848));
  CHECK(ct.getGGGYlm(62)[1](2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](1, 1) == Approx(116.583427848));
  CHECK(ct.getGGGYlm(62)[2](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(62)[2](2, 2) == Approx(0));
}

TEST_CASE() [464/537]

qmcplusplus::TEST_CASE	(	"Coulomb PBC A-A Ewald Quasi2D staggered triangle 2x2"	,
		""	[hamiltonian]
	)

Definition at line 287 of file test_ewald_quasi2d.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), ParticleSet::createSK(), dot(), CoulombPBCAA::evaluate(), for(), ParticleSet::getSpeciesSet(), lattice, LRCoulombSingleton::QUASI2D, ParticleSet::R, ParticleSet::setName(), sqrt(), LRCoulombSingleton::this_lr_type, and ParticleSet::update().

{
  LRCoulombSingleton::CoulombHandler = 0; // !!!! crucial if not first test
  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true;
  lattice.BoxBConds[2] = false; // ppn
  lattice.ndim = 2;
  const double rs = 10;
  const double alat = rs*2*std::sqrt(2.0*M_PI/std::sqrt(3));
  lattice.R = 0.0;
  lattice.R(0, 0) = alat;
  lattice.R(1, 0) = -1.0/2*alat;
  lattice.R(1, 1) = std::sqrt(3)/2*alat;
  lattice.R(2, 2) = 2*alat;
  lattice.LR_dim_cutoff = 30.0;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell);
  int npart = 8;
  elec.setName("e");
  elec.create({npart});
  // initialize fractional coordinates
  TinyVector<double, 3> r0 = {0.0, 0.0, 0.0};
  TinyVector<double, 3> r1 = {2./3, 1./3, 0.0};
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {0.5, 0.0, 0.0};
  elec.R[2] = {0.0, 0.5, 0.0};
  elec.R[3] = {0.5, 0.5, 0.0};
  elec.R[4] = {0.0, 0.0, 0.0};
  elec.R[5] = {0.5, 0.0, 0.0};
  elec.R[6] = {0.0, 0.5, 0.0};
  elec.R[7] = {0.5, 0.5, 0.0};
  for (int i=0;i<npart/2;i++)
    elec.R[i] += r0/2;
  for (int i=npart/2;i<npart;i++)
    elec.R[i] += r1/2;
  // convert to Cartesian coordinates
  for (int i=0;i<npart;i++)
  {
    elec.R[i] = dot(elec.R[i], lattice.R);
  }

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;

  elec.createSK();
  elec.addTable(elec); // !!!! crucial to compute distance table

  CoulombPBCAA caa(elec, true, false, false);

  const int ntest = 4;
  TinyVector<double, ntest> zheight = {0, 0.1, 0.5, 3.0};
  zheight *= rs;
  const double vmad_hon = -1.510964233;
  const double vmad_tri = -1.106102587;
  TinyVector<double, ntest> vmad_ref = {vmad_hon, -1.4193042644, -1.2005504968, vmad_tri};
  vmad_ref /= rs;
  double val;
  for (int itest=0; itest<ntest; itest++)
  {
    for (int i=npart/2;i<npart;i++)
      elec.R[i][2] = zheight[itest];
    elec.update();
    val = caa.evaluate(elec);
    CHECK(val/npart == Approx(vmad_ref[itest]));
  }
}

TEST_CASE() [465/537]

qmcplusplus::TEST_CASE	(	"TwoBodyJastrow Jastrow three particles of three types"	,
		""	[wavefunction]
	)

Definition at line 288 of file test_J2_derivatives.cpp.

References TwoBodyJastrow< FT >::addFunc(), CHECK(), ParticleSet::create(), TwoBodyJastrow< FT >::getPairFunctions(), ParticleSet::R, and ParticleSet::setName().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  elec.create({1, 1, 1});
  elec.R[0] = {-0.28, 0.0225, -2.709};
  elec.R[1] = {-1.08389, 1.9679, -0.0128914};
  elec.R[2] = {-2.08389, 0.9679, 0.0128914};
  TwoBodyJastrow<FakeJasFunctor> jorb("J2_fake", elec, false);

  // 0 uu  (0,0)
  // 1 ud  (0,1)
  // 2 up  (0,2)
  // 3 du  (1,0)
  // 4 dd  (1,1)
  // 5 dp  (1,2)
  // 6 pu  (2,0)
  // 7 pd  (2,1)
  // 8 pp  (2,2)

  auto j2a_uptr = std::make_unique<FakeJasFunctor>("test_fake_a");
  auto& j2a     = *j2a_uptr;
  j2a.myVars.insert("opt1", 1.0);
  // update num_active_vars
  j2a.myVars.resetIndex();
  jorb.addFunc(0, 1, std::move(j2a_uptr));

  auto j2b_uptr = std::make_unique<FakeJasFunctor>("test_fake_b");
  auto j2b      = *j2b_uptr;
  j2b.myVars.insert("opt2", 2.0);
  // update num_active_vars
  j2b.myVars.resetIndex();
  jorb.addFunc(0, 2, std::make_unique<FakeJasFunctor>(*j2b_uptr));

  // currently opposite spins won't be set to be equivalent
  // setting u,p doesn't set d,p
  jorb.addFunc(1, 2, std::move(j2b_uptr));

  auto& F = jorb.getPairFunctions();
  for (size_t i = 0; i < F.size(); ++i)
    CHECK(F[i] != nullptr);
}

TEST_CASE() [466/537]

qmcplusplus::TEST_CASE	(	"cuBLAS_LU::getrf_batched_complex"	,
		""	[wavefunction][CUDA]
	)

Definition at line 295 of file test_cuBLAS_LU.cpp.

References qmcplusplus::Units::distance::A, B(), batch_size, CHECK(), check_matrix_result, checkArray, CHECKED_ELSE(), checkMatrix(), qmcplusplus::cuBLAS_LU::computeGetrf_batched(), cudaErrorCheck(), cudaMemcpyAsync, cudaMemcpyDeviceToHost, cudaMemcpyHostToDevice, cudaStreamSynchronize, dev_infos(), dev_pivots(), devMs(), hstream, infos(), lda, lu, lu_mat(), M_mat(), Ms, n, pivots, and real_pivot.

{
  auto cuda_handles = std::make_unique<testing::CUDAHandles>();
  int n             = 4;
  int lda           = 4;
  int batch_size = 1;
  auto& hstream     = cuda_handles->hstream;

  using StdComp = std::complex<double>;
  // clang-format off
  std::vector<StdComp, CUDAHostAllocator<StdComp>> M = {{2.0, 0.1}, {5.0, 0.1},  {8.0, 0.5},  {7.0, 1.0},
                                                        {5.0, 0.1}, {2.0, 0.2},  {2.0, 0.1},  {8.0, 0.5},
                                                        {7.0, 0.2}, {5.0, 1.0},  {6.0, -0.2}, {6.0, -0.2},
                                                        {5.0, 0.0}, {4.0, -0.1}, {4.0, -0.6}, {8.0, -2.0}};
  // clang-format on    
  std::vector<StdComp, CUDAAllocator<StdComp>> devM(M.size());
  std::vector<StdComp*, CUDAHostAllocator<StdComp*>> Ms(batch_size);
  std::vector<StdComp*, CUDAAllocator<StdComp*>> devMs(batch_size);
  Ms[0] = devM.data();

  std::vector<int, CUDAHostAllocator<int>> pivots = {1, 1, 1, 1};
  std::vector<int, CUDAAllocator<int>> dev_pivots(pivots.size());
  
  std::vector<int, CUDAHostAllocator<int>> infos = {1, 1, 1, 1};
  std::vector<int, CUDAAllocator<int>> dev_infos(infos.size());
  
  cudaErrorCheck(cudaMemcpyAsync(devM.data(), M.data(), sizeof(decltype(devM)::value_type) * devM.size(), cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying M to device");
  cudaErrorCheck(cudaMemcpyAsync(devMs.data(), Ms.data(), sizeof(decltype(devMs)::value_type) * devMs.size(), cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying Ms to device");

  cuBLAS_LU::computeGetrf_batched(cuda_handles->h_cublas, cuda_handles->hstream,  n, lda, devMs.data(), dev_pivots.data(), infos.data(), dev_infos.data(), batch_size);

  cudaErrorCheck(cudaMemcpyAsync(M.data(), devM.data(), sizeof(decltype(devM)::value_type) * devM.size(), cudaMemcpyDeviceToHost, hstream),
                 "cudaMemcpyAsync failed copying invM from device");
  cudaErrorCheck(cudaMemcpyAsync(pivots.data(), dev_pivots.data(), sizeof(int) * pivots.size(), cudaMemcpyDeviceToHost, hstream),
                 "cudaMemcpyAsync failed copying pivots from device");

  cudaErrorCheck(cudaStreamSynchronize(hstream), "cudaStreamSynchronize failed!");

  std::vector<int> real_pivot = {3, 4, 3, 4};

  auto checkArray = [](auto A, auto B, int n) {
    for (int i = 0; i < n; ++i)
    {
      CHECK(A[i] == B[i]);
    }
  };
  checkArray(real_pivot.begin(), pivots.begin(), 4);
  // clang-format off
  std::vector<StdComp> lu{{8.0,                      0.5},
                          {0.8793774319066148,       0.07003891050583658},
                          {0.24980544747081712,      -0.0031128404669260694},
                          {0.6233463035019455,       -0.026459143968871595},
                          {2.0,                      0.1},
                          {6.248249027237354,        0.2719844357976654},
                          {0.7194170575332381,       -0.01831314754114669},
                          {0.1212375092639108,       0.02522449751055713},
                          {6.0,                      -0.2},
                          {0.7097276264591441,       -0.4443579766536965},
                          {4.999337315778741,        0.6013141870887196},
                          {0.26158183940834034,      0.23245112532996867},
                          {4.0,                      -0.6},
                          {4.440466926070039,        -1.7525291828793774},
                          {0.840192589866152,        1.5044529443071093},
                          {1.0698651110730424,       -0.10853319738453365}};
  // clang-format on
  // This could actually be any container that supported the concept of
  // access via operator()(i, j) and had <T, ALLOCT> template signature
  testing::MatrixAccessor<std::complex<double>> lu_mat(lu.data(), 4, 4);
  testing::MatrixAccessor<std::complex<double>> M_mat(M.data(), 4, 4);
  auto check_matrix_result = checkMatrix(lu_mat, M_mat);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [467/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO WF1"	,
		""	[qmcapp]
	)

Definition at line 298 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), ParticleSet::G, TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), identity_coeff, ParticleSet::L, okay, Libxml2Document::parseFromString(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPool(), setupRotationXML(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);


  std::string wf_input = setupRotationXML("0.1", "0.2", identity_coeff, identity_coeff);

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();


  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-9.26625670653773));

  CHECK(elec->G[0][0] == ValueApprox(-0.2758747113720909));
  CHECK(elec->L[0] == ValueApprox(-0.316459652026054));
  CHECK(elec->L[1] == ValueApprox(-0.6035591598540904));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(2);
  Vector<ValueType> dhpsioverpsi(2);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);


  CHECK(dlogpsi[0] == ValueApprox(7.58753078998516));
  CHECK(dlogpsi[1] == ValueApprox(2.58896036829191));
  CHECK(dhpsioverpsi[0] == ValueApprox(2.59551625714144));
  CHECK(dhpsioverpsi[1] == ValueApprox(1.70071425070404));
}

TEST_CASE() [468/537]

qmcplusplus::TEST_CASE	(	"SpaceGrid::Accumulate::outside"	,
		""	[estimators]
	)

Definition at line 314 of file test_NESpaceGrid.cpp.

References ParticleSet::addTable(), ParticleSet::applyMinimumImage(), CHECK(), comm, OHMMS::Controller, ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), OHMMS_DIM, SpaceGridEnv< VALID >::pset_elec_, SpaceGridEnv< VALID >::pset_ions_, ParticleSet::R, SpaceGridEnv< VALID >::ref_points_, Matrix< T, Alloc >::resize(), SpaceGridEnv< VALID >::sgi_, and ParticleSet::update().

{
  using Input = testing::ValidSpaceGridInput;
  Communicate* comm;
  comm = OHMMS::Controller;
  testing::SpaceGridEnv<Input::valid::CYLINDRICAL> sge(comm);
  int num_values = 3;
  NESpaceGrid<Real> space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, false);
  using NES         = testing::NESpaceGridTests<double>;
  auto buffer_start = NES::getBufferStart(space_grid);
  auto buffer_end   = NES::getBufferEnd(space_grid);
  space_grid.write_description(std::cout, std::string(""));
  auto& sgi = *(sge.sgi_);
  auto& agr = sgi.get_axis_grids();
  for (int id = 0; id < OHMMS_DIM; ++id)
    CHECK(NES::getOdu(space_grid)[id] == agr[id].odu);

  CHECK(space_grid.nDomains() == 2000);
  CHECK(space_grid.getDataVector().size() == 6000);

  Matrix<Real> values;
  values.resize(sge.pset_elec_.getTotalNum(), num_values);

  for (int ip = 0; ip < sge.pset_elec_.getTotalNum(); ++ip)
    for (int iv = 0; iv < num_values; ++iv)
      values(ip, iv) = ip + 0.1 * iv;

  const int ei_tid = sge.pset_elec_.addTable(sge.pset_ions_);
  sge.pset_elec_.update();
  sge.pset_ions_.update();

  std::vector<bool> p_outside(8, false);
  space_grid.accumulate(sge.pset_elec_.R, values, p_outside, sge.pset_elec_.getDistTableAB(ei_tid));

  // new pset R's
  // check again
  auto min_R =
    ParticleSet::ParticlePos{{1.883366346, 2.136350632, 3.188981533},   {0.09710352868, -0.76751858, -1.89306891}};
  sge.pset_elec_.applyMinimumImage(min_R);
  sge.pset_elec_.R = min_R;

  sge.pset_elec_.update();
  std::cout << NativePrint(p_outside) << '\n';
  
  std::vector<bool> p_outside_2(8, false);
  space_grid.accumulate(sge.pset_elec_.R, values, p_outside_2, sge.pset_elec_.getDistTableAB(ei_tid));

  std::cout << NativePrint(p_outside_2) << '\n';

}

TEST_CASE() [469/537]

qmcplusplus::TEST_CASE	(	"DiracMatrix_update_row"	,
		""	[wavefunction][fermion]
	)

Definition at line 315 of file test_DiracMatrix.cpp.

References DelayedUpdate< T, T_FP >::acceptRow(), CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), Matrix< T, Alloc >::data(), Vector< T, Alloc >::data(), qmcplusplus::simd::dot(), DelayedUpdate< T, T_FP >::getInvRow(), DiracMatrix< T_FP >::invert_transpose(), DelayedUpdate< T, T_FP >::resize(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), Vector< T, Alloc >::size(), and qmcplusplus::simd::transpose().

{
  DiracMatrix<ValueType> dm;
  DelayedUpdate<ValueType, QMCTraits::QTFull::ValueType> updateEng;
  updateEng.resize(3, 1);

  Matrix<ValueType> a, a_T, a_inv;
  LogValue log_value;
  a.resize(3, 3);
  a_T.resize(3, 3);
  a_inv.resize(3, 3);

  a(0, 0) = 2.3;
  a(0, 1) = 4.5;
  a(0, 2) = 2.6;
  a(1, 0) = 0.5;
  a(1, 1) = 8.5;
  a(1, 2) = 3.3;
  a(2, 0) = 1.8;
  a(2, 1) = 4.4;
  a(2, 2) = 4.9;

  simd::transpose(a.data(), a.rows(), a.cols(), a_T.data(), a_T.rows(), a_T.cols());
  dm.invert_transpose(a_T, a_inv, log_value);

  // new row
  Vector<ValueType> v(3), invRow(3);
  v[0] = 1.9;
  v[1] = 2.0;
  v[2] = 3.1;

  updateEng.getInvRow(a_inv, 0, invRow);
  ValueType det_ratio1 = simd::dot(v.data(), invRow.data(), invRow.size());

  ValueType det_ratio = 0.178276269185;
  CHECK(det_ratio1 == ValueApprox(det_ratio));
  updateEng.acceptRow(a_inv, 0, v, det_ratio1);

  Matrix<ValueType> b;
  b.resize(3, 3);

  b(0, 0) = 3.455170657;
  b(0, 1) = -1.35124809;
  b(0, 2) = -0.9233316353;
  b(1, 0) = 0.05476311768;
  b(1, 1) = 0.1591951095;
  b(1, 2) = -0.1362710138;
  b(2, 0) = -2.235099338;
  b(2, 1) = 0.7119205298;
  b(2, 2) = 0.9105960265;

  auto check_matrix_result = checkMatrix(a_inv, b);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [470/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs constructAntiSymmetricMatrix"	,
		""	[wavefunction]
	)

Definition at line 317 of file test_RotatedSPOs.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), RotatedSPOs::constructAntiSymmetricMatrix(), RotatedSPOs::createRotationIndices(), and RotatedSPOs::extractParamsFromAntiSymmetricMatrix().

{
  using ValueType   = SPOSet::ValueType;
  using ValueMatrix = SPOSet::ValueMatrix;

  RotatedSPOs::RotationIndices rot_ind;
  int nel = 1;
  int nmo = 3;
  RotatedSPOs::createRotationIndices(nel, nmo, rot_ind);

  ValueMatrix m3(nmo, nmo);
  m3                            = ValueType(0);
  std::vector<ValueType> params = {0.1, 0.2};

  RotatedSPOs::constructAntiSymmetricMatrix(rot_ind, params, m3);

  // clang-format off
  std::vector<ValueType> expected_data = { 0.0,  -0.1, -0.2,
                                           0.1,   0.0,  0.0,
                                           0.2,   0.0,  0.0 };
  // clang-format on

  ValueMatrix expected_m3(expected_data.data(), 3, 3);

  CheckMatrixResult check_matrix_result = checkMatrix(m3, expected_m3, true);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  std::vector<ValueType> params_out(2);
  RotatedSPOs::extractParamsFromAntiSymmetricMatrix(rot_ind, m3, params_out);
  //Using ComplexApprox handles real or complex builds.  In any case, no imaginary component expected.
  CHECK(std::real(params_out[0]) == Approx(0.1));
  CHECK(std::real(params_out[1]) == Approx(0.2));
}

TEST_CASE() [471/537]

qmcplusplus::TEST_CASE	(	"Ion-ion Force"	,
		""	[hamiltonian]
	)

Definition at line 325 of file test_force.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), ParticleSet::create(), ForceBase::getForces(), ParticleSet::getSpeciesSet(), ParticleSet::R, ParticleSet::resetGroups(), and ParticleSet::setName().

{
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ions");
  ions.create({3});
  ions.R[0] = {0.0, 0.0, 0.0};
  ions.R[1] = {2.0, 0.0, 0.0};
  ions.R[2] = {1.0, 1.0, 0.0};
  elec.setName("elec");
  elec.create({3});
  elec.R[0]                    = {0.0, 1.0, 0.0};
  elec.R[1]                    = {2.0, 1.0, 0.0};
  elec.R[2]                    = {1.0, 0.0, 0.0};
  SpeciesSet& ionSpecies       = ions.getSpeciesSet();
  int HIdx                     = ionSpecies.addSpecies("H");
  int HChargeIdx               = ionSpecies.addAttribute("charge");
  ionSpecies(HChargeIdx, HIdx) = 1;
  ions.resetGroups();

  SpeciesSet& elecSpecies        = elec.getSpeciesSet();
  int upIdx                      = elecSpecies.addSpecies("u");
  int massIdx                    = elecSpecies.addAttribute("mass");
  int eChargeIdx                 = elecSpecies.addAttribute("charge");
  elecSpecies(eChargeIdx, upIdx) = -1.0;
  elecSpecies(massIdx, upIdx)    = 1.0;
  elec.resetGroups();

  CoulombPotential<OperatorBase::Return_t> ionForce(ions, false, true);
  CoulombPotential<OperatorBase::Return_t> elecIonForce(elec, ions, true); // Should be zero
  CoulombPotential<OperatorBase::Return_t> elecForce(elec, true, true);    // Should be zero

  double coeff0[3] = {-0.60355339059, -0.35355339059, 0.0};
  double coeff1[3] = {0.60355339059, -0.35355339059, 0.0};
  double coeff2[3] = {0.00000000000, 0.70710678119, 0.0};
  for (int i = 0; i < 3; i++)
  {
    CHECK(ionForce.getForces()[0][i] == Approx(coeff0[i]));
    CHECK(ionForce.getForces()[1][i] == Approx(coeff1[i]));
    CHECK(ionForce.getForces()[2][i] == Approx(coeff2[i]));
    CHECK(elecIonForce.getForces()[0][i] == Approx(0.0));
    CHECK(elecIonForce.getForces()[1][i] == Approx(0.0));
    CHECK(elecIonForce.getForces()[2][i] == Approx(0.0));
    CHECK(elecForce.getForces()[0][i] == Approx(0.0));
    CHECK(elecForce.getForces()[1][i] == Approx(0.0));
    CHECK(elecForce.getForces()[2][i] == Approx(0.0));
  }
}

TEST_CASE() [472/537]

qmcplusplus::TEST_CASE	(	"OmpBLAS ger"	,
		""	[SYCL]
	)

Definition at line 332 of file test_syclBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M           = 137;
  const int N           = 79;
  const int batch_count = 23;

  // Batched Test
  std::cout << "Testing ger_batched" << std::endl;
  test_ger_batched<float>(M, N, batch_count);
  test_ger_batched<double>(M, N, batch_count);
#if defined(QMC_COMPLEX)
  test_ger_batched<std::complex<float>>(N, M, batch_count);
  test_ger_batched<std::complex<double>>(N, M, batch_count);
#endif
}

TEST_CASE() [473/537]

qmcplusplus::TEST_CASE	(	"Eloc_Derivatives:slater_wj"	,
		""	[hamiltonian]
	)

Definition at line 332 of file test_ion_derivs.cpp.

References app_log(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, convertToReal(), create_CN_Hamiltonian(), create_CN_particlesets(), dot(), qmcplusplus::Units::charge::e, TrialWaveFunction::evalGradSource(), QMCHamiltonian::evaluateDeterministic(), QMCHamiltonian::evaluateIonDerivs(), QMCHamiltonian::evaluateIonDerivsDeterministic(), TrialWaveFunction::evaluateLog(), QMCHamiltonian::getHamiltonian(), QMCHamiltonian::getObservable(), QMCHamiltonian::getObservableName(), Libxml2Document::getRoot(), ham, Libxml2Document::parse(), REQUIRE(), Vector< T, Alloc >::resize(), QMCHamiltonian::setRandomGenerator(), and QMCHamiltonian::sizeOfObservables().

                           :slater_wj", "[hamiltonian]")
{
  app_log() << "====Ion Derivative Test: Single Slater+Jastrow====\n";
  using RealType = QMCTraits::RealType;

  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);

  create_CN_particlesets(elec, ions);

  int Nions = ions.getTotalNum();
  int Nelec = elec.getTotalNum();

  HamiltonianFactory::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(elec_ptr));
  particle_set_map.emplace("ion0", std::move(ions_ptr));

  WaveFunctionFactory wff(elec, particle_set_map, c);

  Libxml2Document wfdoc;
  bool wfokay = wfdoc.parse("cn.wfj.xml");
  REQUIRE(wfokay);

  RuntimeOptions runtime_options;
  xmlNodePtr wfroot = wfdoc.getRoot();
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));

  TrialWaveFunction* psi = psi_map["psi0"].get();
  REQUIRE(psi != nullptr);

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  //Output of WFTester Eloc test for this ion/electron configuration.
  //  Logpsi: (-8.945509461103977600e+00,0.000000000000000000e+00)
  //  HamTest   Total -1.779268125690864721e+01
  //  HamTest Kinetic 7.673240415372170276e+00
  //  HamTest ElecElec 1.901556057075800865e+01
  //  HamTest IonIon 9.621404531608845900e+00
  //  HamTest LocalECP -6.783942829945100073e+01
  //  HamTest NonLocalECP 1.373654152480333224e+01

  RealType logpsi = psi->evaluateLog(elec);
  CHECK(logpsi == Approx(-8.9455094611e+00));

  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);

  RealType eloc = ham.evaluateDeterministic(elec);
  enum observ_id
  {
    KINETIC = 0,
    LOCALECP,
    NONLOCALECP,
    ELECELEC,
    IONION
  };
  CHECK(eloc == Approx(-1.77926812569e+01));
  CHECK(ham.getObservable(ELECELEC) == Approx(1.9015560571e+01));
  CHECK(ham.getObservable(IONION) == Approx(9.6214045316e+00));
  CHECK(ham.getObservable(LOCALECP) == Approx(-6.7839428299e+01));
  CHECK(ham.getObservable(KINETIC) == Approx(7.6732404154e+00));
  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.37365415248e+01));

  for (int i = 0; i < ham.sizeOfObservables(); i++)
    app_log() << "  HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;

  //Now for the derivative tests
  ParticleSet::ParticleGradient wfgradraw;
  ParticleSet::ParticlePos hf_term;
  ParticleSet::ParticlePos pulay_term;
  ParticleSet::ParticlePos wf_grad;

  wfgradraw.resize(Nions);
  wf_grad.resize(Nions);
  hf_term.resize(Nions);
  pulay_term.resize(Nions);

  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.

  convertToReal(wfgradraw[0], wf_grad[0]);
  convertToReal(wfgradraw[1], wf_grad[1]);

  //Reference from finite differences on this configuration.
  CHECK(wf_grad[0][0] == Approx(-1.8996878390353797));
  CHECK(wf_grad[0][1] == Approx(2.3247646590007776));
  CHECK(wf_grad[0][2] == Approx(7.9587196049502031));
  CHECK(wf_grad[1][0] == Approx(1.8093817104158914));
  CHECK(wf_grad[1][1] == Approx(-0.0966225639942308));
  CHECK(wf_grad[1][2] == Approx(-1.5197874544625731));

  //Kinetic Force
  hf_term    = 0.0;
  pulay_term = 0.0;
  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
#if defined(MIXED_PRECISION)
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(-3.3359153349010735).epsilon(1e-4));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(30.0487085581835309).epsilon(1e-4));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(126.5885230360197369).epsilon(1e-4));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.7271604366774223).epsilon(1e-4));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.5321234918228579).epsilon(1e-4));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(5.8844148870917925).epsilon(1e-4));
#else
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(-3.3359153349010735));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(30.0487085581835309));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(126.5885230360197369));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.7271604366774223));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(-3.5321234918228579));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(5.8844148870917925));
#endif
  //NLPP Force
  hf_term    = 0.0;
  pulay_term = 0.0;
  double val =
      (ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
//MP fails the first REQUIRE with 27.15313.  Just bypass the checks in those builds.
#if defined(MIXED_PRECISION)
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(27.1517161490208956).epsilon(2e-4));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-42.8268964286715459).epsilon(2e-4));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-101.5046844660360961).epsilon(2e-4));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.2255825024686260).epsilon(2e-4));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1362118534918864).epsilon(2e-4));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-4.5825638607333019).epsilon(2e-4));
#else
  CHECK(hf_term[0][0] + pulay_term[0][0] == Approx(27.1517161490208956));
  CHECK(hf_term[0][1] + pulay_term[0][1] == Approx(-42.8268964286715459));
  CHECK(hf_term[0][2] + pulay_term[0][2] == Approx(-101.5046844660360961));
  CHECK(hf_term[1][0] + pulay_term[1][0] == Approx(2.2255825024686260));
  CHECK(hf_term[1][1] + pulay_term[1][1] == Approx(1.1362118534918864));
  CHECK(hf_term[1][2] + pulay_term[1][2] == Approx(-4.5825638607333019));
#endif

  //End of deterministic tests.  Let's call evaluateIonDerivs and evaluateIonDerivsDeterministic at the
  //QMCHamiltonian level to make sure there are no crashes.

  hf_term    = 0.0;
  pulay_term = 0.0;
  wf_grad    = 0.0;
  ham.evaluateIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term, wf_grad);

  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));

  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));

  hf_term    = 0.0;
  pulay_term = 0.0;
  wf_grad    = 0.0;
  RandomGenerator myrng;
  ham.setRandomGenerator(&myrng);
  ham.evaluateIonDerivs(elec, ions, *psi, hf_term, pulay_term, wf_grad);

  CHECK(dot(hf_term[0], hf_term[0]) != Approx(0));
  CHECK(dot(pulay_term[0], pulay_term[0]) != Approx(0));
  CHECK(dot(wf_grad[0], wf_grad[0]) != Approx(0));

  CHECK(dot(hf_term[1], hf_term[1]) != Approx(0));
  CHECK(dot(pulay_term[1], pulay_term[1]) != Approx(0));
  CHECK(dot(wf_grad[1], wf_grad[1]) != Approx(0));
}

TEST_CASE() [474/537]

qmcplusplus::TEST_CASE	(	"LiH multi Slater dets table_method"	,
		""	[wavefunction]
	)

Definition at line 340 of file test_multi_slater_determinant.cpp.

References app_log(), and test_LiH_msd().

{
  app_log() << "-----------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd using the table method no precomputation" << std::endl;
  app_log() << "-----------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1 = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" cuspCorrection="no" href="LiH.orbs.h5">
      <basisset name="LCAOBSet" key="GTO" transform="yes">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
      </basisset>
      <sposet basisset="LCAOBSet" name="spo-up" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-dn" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
    </sposet_collection>
    <determinantset>
      <multideterminant optimize="yes" spo_up="spo-up" spo_dn="spo-dn" algorithm="table_method">
        <detlist size="1487" type="DETS" cutoff="1e-20" href="LiH.orbs.h5"/>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd(spo_xml_string1, "spo-up", 85, 105, true, true);
}

TEST_CASE() [475/537]

qmcplusplus::TEST_CASE	(	"ReferencePoints::HDF5"	,
		""	[estimators]
	)

Definition at line 343 of file test_ReferencePoints.cpp.

References approxEquality(), CHECK(), hdf_archive::close(), hdf_archive::create(), expectedReferencePoints(), makePsets(), makeTestRPI(), okay, hdf_archive::open(), hdf_archive::push(), hdf_archive::readEntry(), REQUIRE(), and NEReferencePoints::write().

{
  auto rpi = makeTestRPI();
  auto ppr = makePsets();
  NEReferencePoints ref_points(rpi, ppr.pset, ppr.ref_psets);

  hdf_archive hd;
  std::string test_file{"reference_points_test.hdf"};
  bool okay = hd.create(test_file);
  REQUIRE(okay);

  ref_points.write(hd);

  hd.close();

  hdf_archive hd_read;
  bool okay_read = hd.open(test_file);

  hd.push("reference_points");

  typename NEReferencePoints::Points expected_reference_points;
  expected_reference_points = expectedReferencePoints();

  for (auto& map_entry : expected_reference_points)
  {
    std::string key{map_entry.first};
    NEReferencePoints::Point point;
    hd.readEntry(point, key);
    CHECK(approxEquality(point, map_entry.second));
  }
  hd.close();
}

TEST_CASE() [476/537]

qmcplusplus::TEST_CASE	(	"ompBLAS gemv"	,
		""	[OMP]
	)

Definition at line 344 of file test_ompBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M           = 137;
  const int N           = 79;
  const int batch_count = 23;

  // Non-batched test
  std::cout << "Testing TRANS gemv" << std::endl;
  test_gemv<float>(M, N, 'T');
  test_gemv<double>(M, N, 'T');
#if defined(QMC_COMPLEX)
  test_gemv<std::complex<float>>(N, M, 'T');
  test_gemv<std::complex<double>>(N, M, 'T');
#endif
  // Batched Test
  std::cout << "Testing TRANS gemv_batched" << std::endl;
  test_gemv_batched<float>(M, N, 'T', batch_count);
  test_gemv_batched<double>(M, N, 'T', batch_count);
#if defined(QMC_COMPLEX)
  test_gemv_batched<std::complex<float>>(N, M, 'T', batch_count);
  test_gemv_batched<std::complex<double>>(N, M, 'T', batch_count);
#endif
}

TEST_CASE() [477/537]

qmcplusplus::TEST_CASE	(	"BareKineticEnergyListener"	,
		""	[hamiltonian]
	)

Definition at line 351 of file test_bare_kinetic.cpp.

References getTestCaseForWeights(), outputManager, OutputManagerClass::pause(), OutputManagerClass::resume(), and testElecCase().

{
  outputManager.pause();
  testElecCase(1.0, 1.0, getTestCaseForWeights(-0.5, -1.5, -0.5));
  testElecCase(0.5, 1.0, getTestCaseForWeights(-1.0, -2.5, -1.0));
  outputManager.resume();
}

TEST_CASE() [478/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs exponentiate matrix"	,
		""	[wavefunction]
	)

Definition at line 352 of file test_RotatedSPOs.cpp.

References CHECK(), CHECKED_ELSE(), checkMatrix(), RotatedSPOs::exponentiate_antisym_matrix(), CheckMatrixResult::result, and CheckMatrixResult::result_message.

{
  using ValueType   = SPOSet::ValueType;
  using RealType    = SPOSet::RealType;
  using ValueMatrix = SPOSet::ValueMatrix;

  std::vector<SPOSet::ValueType> mat1_data = {0.0};
  SPOSet::ValueMatrix m1(mat1_data.data(), 1, 1);
  RotatedSPOs::exponentiate_antisym_matrix(m1);
  // Always return 1.0 (the only possible anti-symmetric 1x1 matrix is 0)
  CHECK(m1(0, 0) == ValueApprox(1.0));

  // clang-format off
  std::vector<SPOSet::ValueType> mat2_data = { 0.0, -0.1,
                                               0.1,  0.0 };
  // clang-format on

  SPOSet::ValueMatrix m2(mat2_data.data(), 2, 2);
  RotatedSPOs::exponentiate_antisym_matrix(m2);

  // clang-format off
  std::vector<ValueType> expected_rot2 = {  0.995004165278026,  -0.0998334166468282,
                                            0.0998334166468282,  0.995004165278026 };
  // clang-format on

  ValueMatrix expected_m2(expected_rot2.data(), 2, 2);
  CheckMatrixResult check_matrix_result2 = checkMatrix(m2, expected_m2, true);
  CHECKED_ELSE(check_matrix_result2.result) { FAIL(check_matrix_result2.result_message); }


  // clang-format off
  std::vector<ValueType> m3_input_data = { 0.0,  -0.3, -0.1,
                                           0.3,   0.0, -0.2,
                                           0.1,   0.2,  0.0 };


  std::vector<ValueType> expected_rot3 = {  0.950580617906092, -0.302932713402637, -0.0680313164049401,
                                            0.283164960565074,  0.935754803277919, -0.210191705950743,
                                            0.127334574917630,  0.180540076694398,  0.975290308953046 };

  // clang-format on

  ValueMatrix m3(m3_input_data.data(), 3, 3);
  ValueMatrix expected_m3(expected_rot3.data(), 3, 3);

  RotatedSPOs::exponentiate_antisym_matrix(m3);

  CheckMatrixResult check_matrix_result3 = checkMatrix(m3, expected_m3, true);
  CHECKED_ELSE(check_matrix_result3.result) { FAIL(check_matrix_result3.result_message); }
#ifdef QMC_COMPLEX
  //Going to test exponentiating a complex antihermitian matrix.
  using cmplx_t                           = std::complex<RealType>;
  std::vector<cmplx_t> m3_input_data_cplx = {cmplx_t(0, 0),       cmplx_t(0.3, 0.1),   cmplx_t(0.1, -0.3),
                                             cmplx_t(-0.3, 0.1),  cmplx_t(0, 0),       cmplx_t(0.2, 0.01),
                                             cmplx_t(-0.1, -0.3), cmplx_t(-0.2, 0.01), cmplx_t(0, 0)};

  std::vector<cmplx_t> expected_rot_cmplx = {cmplx_t(0.90198269, -0.00652118),  cmplx_t(0.27999104, 0.12545423),
                                             cmplx_t(0.12447606, -0.27704993),  cmplx_t(-0.29632557, 0.06664911),
                                             cmplx_t(0.93133822, -0.00654092),  cmplx_t(0.19214149, 0.05828413),
                                             cmplx_t(-0.06763124, -0.29926537), cmplx_t(-0.19210869, -0.03907491),
                                             cmplx_t(0.93133822, -0.00654092)};

  Matrix<std::complex<RealType>> m3_cmplx(m3_input_data_cplx.data(), 3, 3);
  Matrix<std::complex<RealType>> m3_cmplx_expected(expected_rot_cmplx.data(), 3, 3);

  RotatedSPOs::exponentiate_antisym_matrix(m3_cmplx);

  CheckMatrixResult check_matrix_result4 = checkMatrix(m3_cmplx, m3_cmplx_expected, true);
  CHECKED_ELSE(check_matrix_result4.result) { FAIL(check_matrix_result4.result_message); }
#endif
}

TEST_CASE() [479/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO WF2 with jastrow"	,
		""	[qmcapp]
	)

Definition at line 355 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), ParticleSet::G, TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::L, okay, Libxml2Document::parseFromString(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPool(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);


  const char* wf_input = R"(<wavefunction target='e'>

     <sposet_collection type="MolecularOrbital">
      <!-- Use a single Slater Type Orbital (STO) for the basis. Cusp condition is correct. -->
      <basisset keyword="STO" transform="no">
        <atomicBasisSet type="STO" elementType="He" normalized="no">
          <basisGroup rid="R0" l="0" m="0" type="Slater">
             <radfunc n="1" exponent="2.0"/>
          </basisGroup>
          <basisGroup rid="R1" l="0" m="0" type="Slater">
             <radfunc n="2" exponent="1.0"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
      <rotated_sposet name="rot-spo-up">
        <sposet basisset="LCAOBSet" name="spo-up" method="history">
          <coefficient id="updetC" type="Array" size="2">
            1.0 0.0
            0.0 1.0
          </coefficient>
        </sposet>
      </rotated_sposet>
      <rotated_sposet name="rot-spo-down">
        <sposet basisset="LCAOBSet" name="spo-down" method="history">
          <coefficient id="updetC" type="Array" size="2">
            1.0 0.0
            0.0 1.0
          </coefficient>
        </sposet>
      </rotated_sposet>
    </sposet_collection>
    <determinantset type="MO" key="STO" transform="no" source="ion0">
      <slaterdeterminant>
        <determinant sposet="rot-spo-up"/>
        <determinant sposet="rot-spo-down"/>
      </slaterdeterminant>
    </determinantset>
    <jastrow name="Jee" type="Two-Body" function="pade">
      <correlation speciesA="u" speciesB="d">
        <var id="jud_b" name="B">0.1</var>
      </correlation>
    </jastrow>
   </wavefunction>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 2);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();


  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-15.791249652199634));

  CHECK(elec->G[0][0] == ValueApprox(-0.2956989647881321));
  CHECK(elec->L[0] == ValueApprox(-0.6560429678274734));
  CHECK(elec->L[1] == ValueApprox(-1.2132292565412577));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(3);
  Vector<ValueType> dhpsioverpsi(3);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);

  CHECK(dlogpsi[0] == ValueApprox(32.206205017987166));
  CHECK(dlogpsi[1] == ValueApprox(5.874829251874641));
  CHECK(dlogpsi[2] == ValueApprox(49.08414605622605));
  CHECK(dhpsioverpsi[0] == ValueApprox(32.462519534916666));
  CHECK(dhpsioverpsi[1] == ValueApprox(10.047601212881027));
  CHECK(dhpsioverpsi[2] == ValueApprox(2.0820644399551895));

  // Check for out-of-bounds array access when a variable is disabled.
  // When a variable is disabled, myVars.where() returns -1.
  opt_vars.insert("rot-spo-up_orb_rot_0000_0001", 0.0, false);
  psi->checkOutVariables(opt_vars);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);
}

TEST_CASE() [480/537]

qmcplusplus::TEST_CASE	(	"SpaceGrid::BadPeriodic"	,
		""	[estimators]
	)

Definition at line 365 of file test_NESpaceGrid.cpp.

References ParticleSet::addTable(), CHECK(), comm, OHMMS::Controller, ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), OHMMS_DIM, SpaceGridEnv< VALID >::pset_elec_, SpaceGridEnv< VALID >::pset_ions_, ParticleSet::R, SpaceGridEnv< VALID >::ref_points_, Matrix< T, Alloc >::resize(), SpaceGridEnv< VALID >::sgi_, and ParticleSet::update().

{
  using Input = testing::ValidSpaceGridInput;
  Communicate* comm;
  comm = OHMMS::Controller;
  testing::SpaceGridEnv<Input::valid::ORIGIN> sge(comm);
  int num_values = 3;
  NESpaceGrid<Real> space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, false);

  using NES         = testing::NESpaceGridTests<double>;
  auto buffer_start = NES::getBufferStart(space_grid);
  auto buffer_end   = NES::getBufferEnd(space_grid);
  space_grid.write_description(std::cout, std::string(""));
  auto& sgi = *(sge.sgi_);
  auto& agr = sgi.get_axis_grids();
  for (int id = 0; id < OHMMS_DIM; ++id)
    CHECK(NES::getOdu(space_grid)[id] == agr[id].odu);
  // CHECK(buffer_start == Approx(0));
  // CHECK(buffer_end == Approx(23999));

  Matrix<Real> values;
  values.resize(sge.pset_elec_.getTotalNum(), num_values);

  for (int ip = 0; ip < sge.pset_elec_.getTotalNum(); ++ip)
    for (int iv = 0; iv < num_values; ++iv)
      values(ip, iv) = ip + 0.1 * iv;

  const int ei_tid = sge.pset_elec_.addTable(sge.pset_ions_);
  sge.pset_elec_.update();
  sge.pset_ions_.update();

  // set a position outside of the cell
  sge.pset_elec_.R[2] = {1.451870349, 4.381521229, 1.165202269};

  std::vector<bool> p_outside(8, false);

  CHECK_THROWS_AS(space_grid.accumulate(sge.pset_elec_.R, values, p_outside, sge.pset_elec_.getDistTableAB(ei_tid)),
                  std::runtime_error);
}

TEST_CASE() [481/537]

qmcplusplus::TEST_CASE	(	"InputSection::get"	,
		""	[estimators]
	)

Definition at line 366 of file test_InputSection.cpp.

References InputSection::get(), and InputSection::init().

{
  TestInputSection ti;
  ti.init({{"name", std::string("alice")},
           {"samples", int(10)},
           {"kmax", Real(3.0)},
           {"full", bool(false)},
           {"label", std::string("relative")},
           {"count", int(15)},
           {"width", Real(2.5)},
           {"rational", bool(true)},
           {"sposets", std::vector<std::string>{"spo1", "spo2"}},
           {"center", InputSection::Position(0.0, 0.0, 0.1)}});

  // invalid type access results in thrown exception
  CHECK_THROWS_AS(ti.get<int>("name"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<Real>("samples"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<bool>("kmax"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<std::string>("full"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<Real>("label"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<bool>("count"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<std::string>("width"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<int>("rational"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<std::string>("sposets"), UniformCommunicateError);
  CHECK_THROWS_AS(ti.get<Real>("center"), UniformCommunicateError);
}

TEST_CASE() [482/537]

qmcplusplus::TEST_CASE	(	"ompBLAS gemv notrans"	,
		""	[OMP]
	)

Definition at line 368 of file test_ompBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M           = 137;
  const int N           = 79;
  const int batch_count = 23;

  // Non-batched test
  std::cout << "Testing NOTRANS gemv" << std::endl;
  test_gemv<float>(M, N, 'N');
  test_gemv<double>(M, N, 'N');
#if defined(QMC_COMPLEX)
  test_gemv<std::complex<float>>(N, M, 'N');
  test_gemv<std::complex<double>>(N, M, 'N');
#endif
  // Batched Test
  std::cout << "Testing NOTRANS gemv_batched" << std::endl;
  test_gemv_batched<float>(M, N, 'N', batch_count);
  test_gemv_batched<double>(M, N, 'N', batch_count);
#if defined(QMC_COMPLEX)
  test_gemv_batched<std::complex<float>>(N, M, 'N', batch_count);
  test_gemv_batched<std::complex<double>>(N, M, 'N', batch_count);
#endif
}

TEST_CASE() [483/537]

qmcplusplus::TEST_CASE	(	"LiH multi Slater dets precomputed_table_method"	,
		""	[wavefunction]
	)

Definition at line 369 of file test_multi_slater_determinant.cpp.

References app_log(), and test_LiH_msd().

{
  app_log() << "-----------------------------------------------------------------" << std::endl;
  app_log() << "LiH_msd using the table method with new optimization" << std::endl;
  app_log() << "-----------------------------------------------------------------" << std::endl;
  const char* spo_xml_string1_new = R"(<wavefunction name="psi0" target="e">
    <sposet_collection type="MolecularOrbital" name="LCAOBSet" source="ion0" cuspCorrection="no" href="LiH.orbs.h5">
      <basisset name="LCAOBSet" key="GTO" transform="yes">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
      </basisset>
      <sposet basisset="LCAOBSet" name="spo-up" size="85"> 
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
      <sposet basisset="LCAOBSet" name="spo-dn" size="85">
        <occupation mode="ground"/>
        <coefficient size="85" spindataset="0"/>
      </sposet>
    </sposet_collection>
    <determinantset>
      <multideterminant optimize="yes" spo_up="spo-up" spo_dn="spo-dn" algorithm="precomputed_table_method">
        <detlist size="1487" type="DETS" cutoff="1e-20" href="LiH.orbs.h5"/>
      </multideterminant>
    </determinantset>
</wavefunction>
)";
  test_LiH_msd(spo_xml_string1_new, "spo-up", 85, 105, true, true);
}

TEST_CASE() [484/537]

qmcplusplus::TEST_CASE	(	"Spline applyRotation two rotations"	,
		""	[wavefunction]
	)

Definition at line 375 of file test_spline_applyrotation.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), CHECKED_ELSE(), checkMatrix(), OHMMS::Controller, ParticleSet::create(), EinsplineSetBuilder::createSPOSetFromXML(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, norm(), okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), Vector< T, Alloc >::size(), and sqrt().

{
  // How to get rid of all this annoying boilerplate?
  Communicate* c = OHMMS::Controller;

  // diamondC_1x1x1
  ParticleSet::ParticleLayout lattice;
  lattice.R = {3.37316115, 3.37316115, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 0.0};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  // Load diamondC_1x1x1 wfn and explicitly construct a SplineC2C object with 7 orbitals
  // This results in padding of the spline coefs table and thus is a more stringent test.
  const char* particles = R"(<tmp>
<determinantset type="einspline" href="diamondC_1x1x1.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" gpu="no" precision="double" size="7"/>
</tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();
  xmlNodePtr ein1 = xmlFirstElementChild(root);
  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo);

  const auto orbitalsetsize = spo->getOrbitalSetSize();
  REQUIRE(orbitalsetsize == 7);
  SPOSet::ValueMatrix psiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_bare(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_bare(elec_.R.size(), orbitalsetsize);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_bare, dpsiM_bare, d2psiM_bare);

  // Check before rotation is applied. From 'test_einset.cpp'
  CHECK(std::real(psiM_bare[1][0]) == Approx(-0.8886948824));
  CHECK(std::real(psiM_bare[1][1]) == Approx(1.4194120169));
  // grad
  CHECK(std::real(dpsiM_bare[1][0][0]) == Approx(-0.0000183403));
  CHECK(std::real(dpsiM_bare[1][0][1]) == Approx(0.1655139178));
  CHECK(std::real(dpsiM_bare[1][0][2]) == Approx(-0.0000193077));
  CHECK(std::real(dpsiM_bare[1][1][0]) == Approx(-1.3131694794));
  CHECK(std::real(dpsiM_bare[1][1][1]) == Approx(-1.1174004078));
  CHECK(std::real(dpsiM_bare[1][1][2]) == Approx(-0.8462534547));
  // lapl
  CHECK(std::real(d2psiM_bare[1][0]) == Approx(1.3313053846));
  CHECK(std::real(d2psiM_bare[1][1]) == Approx(-4.712583065));

  /* Apply a rotation, U = exp(-K) as shown below, to the splines.
     Because K = -K.T, U is unitary.
     K=
      0.00000000e+00  -2.33449314e-01   5.21735139e-01   1.67744276e-01  -1.68565994e-01   1.26632312e-02   2.29272040e-01
      2.33449314e-01   0.00000000e+00  -3.81982621e-01  -6.76995896e-01   7.15727948e-02   9.10926961e-01  -6.94864205e-01
     -5.21735139e-01   3.81982621e-01   0.00000000e+00   2.37433139e-01  -7.09878105e-01  -6.33841289e-01  -7.49009582e-01
     -1.67744276e-01   6.76995896e-01  -2.37433139e-01   0.00000000e+00  -6.72002172e-01   4.27152921e-01  -4.82983743e-03
      1.68565994e-01  -7.15727948e-02   7.09878105e-01   6.72002172e-01   0.00000000e+00  -7.93860012e-01  -7.76624731e-01
     -1.26632312e-02  -9.10926961e-01   6.33841289e-01  -4.27152921e-01   7.93860012e-01   0.00000000e+00  -2.74931052e-01
     -2.29272040e-01   6.94864205e-01   7.49009582e-01   4.82983743e-03   7.76624731e-01   2.74931052e-01   0.00000000e+00
     U=
      8.06061880e-01   3.54921598e-01  -3.40706426e-01  -5.90163619e-02   1.11650454e-01  -1.99768450e-01  -2.28818375e-01
      1.58069821e-02   2.10363421e-01   2.74922448e-01   2.12581764e-01   2.64602356e-01  -6.34971914e-01   6.01265560e-01
      4.43696646e-01  -6.06912539e-02   2.61413193e-01  -1.98368802e-01  -6.43234645e-02   5.75880430e-01   5.96646495e-01
      1.45865363e-01  -5.16577220e-01  -2.09866367e-01   5.55699395e-01   5.73062990e-01   1.74778224e-01   8.77170506e-03
     -3.24609748e-01   2.89664179e-01  -7.50613752e-01  -1.63060005e-01   1.70803377e-01   1.63784167e-01   4.05850414e-01
      1.32570771e-03   3.80299846e-01  -5.08439810e-02   7.59141791e-01  -4.77844928e-01   2.12149087e-01   5.60882349e-02
      1.62781208e-01  -5.75073150e-01  -3.60485665e-01  -1.70070331e-02  -5.72251258e-01  -3.50549638e-01   2.49394158e-01
     UU.T=
      1.00000000e+00  -2.77555756e-17   5.55111512e-17  -8.67361738e-18  -1.11022302e-16  -6.07153217e-17   6.93889390e-17
     -2.77555756e-17   1.00000000e+00   5.55111512e-17  -1.84748050e-16   5.55111512e-17  -6.93889390e-18   8.32667268e-17
      5.55111512e-17   5.55111512e-17   1.00000000e+00   1.45716772e-16  -5.55111512e-17   1.38777878e-16   5.55111512e-17
     -8.67361738e-18  -1.84748050e-16   1.45716772e-16   1.00000000e+00  -1.95156391e-17   1.80411242e-16   8.02309608e-17
     -1.11022302e-16   5.55111512e-17  -5.55111512e-17  -1.95156391e-17   1.00000000e+00   7.28583860e-17   1.11022302e-16
     -6.07153217e-17  -6.93889390e-18   1.38777878e-16   1.80411242e-16   7.28583860e-17   1.00000000e+00  -1.12757026e-16
      6.93889390e-17   8.32667268e-17   5.55111512e-17   8.02309608e-17   1.11022302e-16  -1.12757026e-16   1.00000000e+00

      NB: There's nothing special about this rotation. I purposefully made something 'ugly' to make a worst case scenario...
    */
  SPOSet::ValueMatrix rot_mat1(orbitalsetsize, orbitalsetsize);
  rot_mat1[0][0] = 8.06061880e-01;
  rot_mat1[0][1] = 3.54921598e-01;
  rot_mat1[0][2] = -3.40706426e-01;
  rot_mat1[0][3] = -5.90163619e-02;
  rot_mat1[0][4] = 1.11650454e-01;
  rot_mat1[0][5] = -1.99768450e-01;
  rot_mat1[0][6] = -2.28818375e-01;
  rot_mat1[1][0] = 1.58069821e-02;
  rot_mat1[1][1] = 2.10363421e-01;
  rot_mat1[1][2] = 2.74922448e-01;
  rot_mat1[1][3] = 2.12581764e-01;
  rot_mat1[1][4] = 2.64602356e-01;
  rot_mat1[1][5] = -6.34971914e-01;
  rot_mat1[1][6] = 6.01265560e-01;
  rot_mat1[2][0] = 4.43696646e-01;
  rot_mat1[2][1] = -6.06912539e-02;
  rot_mat1[2][2] = 2.61413193e-01;
  rot_mat1[2][3] = -1.98368802e-01;
  rot_mat1[2][4] = -6.43234645e-02;
  rot_mat1[2][5] = 5.75880430e-01;
  rot_mat1[2][6] = 5.96646495e-01;
  rot_mat1[3][0] = 1.45865363e-01;
  rot_mat1[3][1] = -5.16577220e-01;
  rot_mat1[3][2] = -2.09866367e-01;
  rot_mat1[3][3] = 5.55699395e-01;
  rot_mat1[3][4] = 5.73062990e-01;
  rot_mat1[3][5] = 1.74778224e-01;
  rot_mat1[3][6] = 8.77170506e-03;
  rot_mat1[4][0] = -3.24609748e-01;
  rot_mat1[4][1] = 2.89664179e-01;
  rot_mat1[4][2] = -7.50613752e-01;
  rot_mat1[4][3] = -1.63060005e-01;
  rot_mat1[4][4] = 1.70803377e-01;
  rot_mat1[4][5] = 1.63784167e-01;
  rot_mat1[4][6] = 4.05850414e-01;
  rot_mat1[5][0] = 1.32570771e-03;
  rot_mat1[5][1] = 3.80299846e-01;
  rot_mat1[5][2] = -5.08439810e-02;
  rot_mat1[5][3] = 7.59141791e-01;
  rot_mat1[5][4] = -4.77844928e-01;
  rot_mat1[5][5] = 2.12149087e-01;
  rot_mat1[5][6] = 5.60882349e-02;
  rot_mat1[6][0] = 1.62781208e-01;
  rot_mat1[6][1] = -5.75073150e-01;
  rot_mat1[6][2] = -3.60485665e-01;
  rot_mat1[6][3] = -1.70070331e-02;
  rot_mat1[6][4] = -5.72251258e-01;
  rot_mat1[6][5] = -3.50549638e-01;
  rot_mat1[6][6] = 2.49394158e-01;
  spo->storeParamsBeforeRotation();    // avoids coefs_copy_ nullptr segfault
  spo->applyRotation(rot_mat1, false); // Apply rotation 1


  /* Apply another rotation, U = exp(-K) as shown below, to the splines.
     Because K = -K.T, U is unitary.
     K=
      0.00000000e+00   3.08898211e-01   9.70811450e-01   9.96582440e-01   2.59290113e-01   9.08544511e-01   7.47970513e-01
     -3.08898211e-01   0.00000000e+00   4.90958419e-01   7.98394113e-01   9.02926177e-01   3.24156332e-01   1.83039207e-01
     -9.70811450e-01  -4.90958419e-01   0.00000000e+00   7.73447329e-01   2.71156433e-01   2.18009012e-01   1.75304629e-01
     -9.96582440e-01  -7.98394113e-01  -7.73447329e-01   0.00000000e+00   9.27679516e-01   8.09853231e-01   7.71485500e-01
     -2.59290113e-01  -9.02926177e-01  -2.71156433e-01  -9.27679516e-01   0.00000000e+00   6.19032776e-01   6.05979744e-02
     -9.08544511e-01  -3.24156332e-01  -2.18009012e-01  -8.09853231e-01  -6.19032776e-01   0.00000000e+00   7.91708106e-01
     -7.47970513e-01  -1.83039207e-01  -1.75304629e-01  -7.71485500e-01  -6.05979744e-02  -7.91708106e-01   0.00000000e+00

     U=
     -2.98194829e-02  -6.14346084e-01  -6.43923495e-01  -1.18552217e-01   3.77244445e-01  -2.06047353e-01   9.07122365e-02
     -3.48818370e-01   4.38506143e-01  -5.57140467e-01  -3.70956624e-01  -2.23467853e-01   3.80270838e-01   2.08518583e-01
      1.87644050e-01  -1.34182635e-01   3.74618322e-01  -8.74132032e-01   1.57504581e-01   4.78555353e-02   1.23455215e-01
     -7.68247448e-02  -2.48006571e-01  -7.30866440e-02  -2.06817660e-01  -7.99320897e-01  -4.53458397e-01  -1.99842648e-01
      2.59360916e-02   5.64417889e-01  -1.05874452e-01  -1.09701962e-01   2.76429977e-01  -7.59899812e-01   6.04531910e-02
      3.50608068e-01   1.58922313e-01  -2.49914906e-01  -1.49783413e-01   1.03865829e-01   1.56180926e-01  -8.55420691e-01
      8.44230723e-01   8.33975900e-02  -2.35816939e-01   8.35859456e-02  -2.38381031e-01   5.64243083e-02   3.97132056e-01

     UU.T=
      1.00000000e+00   1.97376302e-16   2.32170398e-16   8.48209595e-17   1.52095225e-16   1.20549468e-16  -6.20012223e-17
      1.97376302e-16   1.00000000e+00   2.49491048e-16  -1.32824448e-16  -2.95131454e-17   1.89706297e-17  -9.33948863e-17
      2.32170398e-16   2.49491048e-16   1.00000000e+00  -1.53719614e-16  -1.07440039e-16   1.11845140e-17   1.25992152e-16
      8.48209595e-17  -1.32824448e-16  -1.53719614e-16   1.00000000e+00   3.98945291e-17   8.97184517e-17  -1.23231760e-16
      1.52095225e-16  -2.95131454e-17  -1.07440039e-16   3.98945291e-17   1.00000000e+00   2.40723889e-17   3.26140430e-17
      1.20549468e-16   1.89706297e-17   1.11845140e-17   8.97184517e-17   2.40723889e-17   1.00000000e+00   2.75131978e-17
     -6.20012223e-17  -9.33948863e-17   1.25992152e-16  -1.23231760e-16   3.26140430e-17   2.75131978e-17   1.00000000e+00

      NB: There's nothing special about this rotation. I purposefully made something 'ugly' to make a worst case scenario...
    */
  SPOSet::ValueMatrix rot_mat2(orbitalsetsize, orbitalsetsize);
  rot_mat2[0][0] = -2.98194829e-02;
  rot_mat2[0][1] = -6.14346084e-01;
  rot_mat2[0][2] = -6.43923495e-01;
  rot_mat2[0][3] = -1.18552217e-01;
  rot_mat2[0][4] = 3.77244445e-01;
  rot_mat2[0][5] = -2.06047353e-01;
  rot_mat2[0][6] = 9.07122365e-02;
  rot_mat2[1][0] = -3.48818370e-01;
  rot_mat2[1][1] = 4.38506143e-01;
  rot_mat2[1][2] = -5.57140467e-01;
  rot_mat2[1][3] = -3.70956624e-01;
  rot_mat2[1][4] = -2.23467853e-01;
  rot_mat2[1][5] = 3.80270838e-01;
  rot_mat2[1][6] = 2.08518583e-01;
  rot_mat2[2][0] = 1.87644050e-01;
  rot_mat2[2][1] = -1.34182635e-01;
  rot_mat2[2][2] = 3.74618322e-01;
  rot_mat2[2][3] = -8.74132032e-01;
  rot_mat2[2][4] = 1.57504581e-01;
  rot_mat2[2][5] = 4.78555353e-02;
  rot_mat2[2][6] = 1.23455215e-01;
  rot_mat2[3][0] = -7.68247448e-02;
  rot_mat2[3][1] = -2.48006571e-01;
  rot_mat2[3][2] = -7.30866440e-02;
  rot_mat2[3][3] = -2.06817660e-01;
  rot_mat2[3][4] = -7.99320897e-01;
  rot_mat2[3][5] = -4.53458397e-01;
  rot_mat2[3][6] = -1.99842648e-01;
  rot_mat2[4][0] = 2.59360916e-02;
  rot_mat2[4][1] = 5.64417889e-01;
  rot_mat2[4][2] = -1.05874452e-01;
  rot_mat2[4][3] = -1.09701962e-01;
  rot_mat2[4][4] = 2.76429977e-01;
  rot_mat2[4][5] = -7.59899812e-01;
  rot_mat2[4][6] = 6.04531910e-02;
  rot_mat2[5][0] = 3.50608068e-01;
  rot_mat2[5][1] = 1.58922313e-01;
  rot_mat2[5][2] = -2.49914906e-01;
  rot_mat2[5][3] = -1.49783413e-01;
  rot_mat2[5][4] = 1.03865829e-01;
  rot_mat2[5][5] = 1.56180926e-01;
  rot_mat2[5][6] = -8.55420691e-01;
  rot_mat2[6][0] = 8.44230723e-01;
  rot_mat2[6][1] = 8.33975900e-02;
  rot_mat2[6][2] = -2.35816939e-01;
  rot_mat2[6][3] = 8.35859456e-02;
  rot_mat2[6][4] = -2.38381031e-01;
  rot_mat2[6][5] = 5.64243083e-02;
  rot_mat2[6][6] = 3.97132056e-01;
  spo->storeParamsBeforeRotation();    // avoids coefs_copy_ nullptr segfault
  spo->applyRotation(rot_mat2, false); // Apply rotation2

  // Total rotation is product of rot_mat1 and rot_mat2
  SPOSet::ValueMatrix rot_mat_tot(orbitalsetsize, orbitalsetsize);
  for (int i = 0; i < orbitalsetsize; i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      rot_mat_tot[i][j] = 0;
      for (int k = 0; k < orbitalsetsize; k++)
        rot_mat_tot[i][j] += rot_mat1[i][k] * rot_mat2[k][j];
    }

  // Get the data for rotated orbitals
  SPOSet::ValueMatrix psiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_rot(elec_.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_rot(elec_.R.size(), orbitalsetsize);
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM_rot, dpsiM_rot, d2psiM_rot);

  // Compute the expected value, gradient, and laplacian by hand using the transformation above
  // Check value
  SPOSet::ValueMatrix psiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      psiM_rot_manual[i][j] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        psiM_rot_manual[i][j] += psiM_bare[i][k] * rot_mat_tot[k][j];
    }
  auto check = checkMatrix(psiM_rot_manual, psiM_rot, true);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  // Check grad
  SPOSet::GradMatrix dpsiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      dpsiM_rot_manual[i][j][0] = 0.;
      dpsiM_rot_manual[i][j][1] = 0.;
      dpsiM_rot_manual[i][j][2] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        for (int l = 0; l < 3; l++)
          dpsiM_rot_manual[i][j][l] += dpsiM_bare[i][k][l] * rot_mat_tot[k][j];
    }

  // No checkMatrix for tensors? Gotta do it by hand...
  double res = 0.;
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
      for (int k = 0; k < 3; k++)
        res += std::sqrt(std::norm(dpsiM_rot_manual[i][j][k] - dpsiM_rot[i][j][k]));

  CHECK(res == Approx(0.).epsilon(2e-4)); // increase threshold to accomodate mixed precision.

  // Check laplacian
  SPOSet::ValueMatrix d2psiM_rot_manual(elec_.R.size(), orbitalsetsize);
  for (int i = 0; i < elec_.R.size(); i++)
    for (int j = 0; j < orbitalsetsize; j++)
    {
      d2psiM_rot_manual[i][j] = 0.;
      for (int k = 0; k < orbitalsetsize; k++)
        d2psiM_rot_manual[i][j] += d2psiM_bare[i][k] * rot_mat_tot[k][j];
    }
  check = checkMatrix(d2psiM_rot_manual, d2psiM_rot, true, 2e-4);
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

} // TEST_CASE

TEST_CASE() [485/537]

qmcplusplus::TEST_CASE	(	"AC Force"	,
		""	[hamiltonian]
	)

Definition at line 376 of file test_force.cpp.

References ACForce::add2Hamiltonian(), SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), CHECK(), clone, ACForce::compute_regularizer_f(), ParticleSet::create(), ACForce::evaluate(), ACForce::get(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ACForce::makeClone(), Libxml2Document::parseFromString(), ACForce::put(), ParticleSet::R, REQUIRE(), ParticleSet::resetGroups(), ACForce::resetTargetParticleSet(), ParticleSet::setName(), sqrt(), and ParticleSet::update().

{
  using Real = QMCTraits::RealType;
  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell);
  ParticleSet elec(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  elec.setName("elec");
  elec.create({2});
  elec.R[0]            = {0.0, 1.0, 0.0};
  elec.R[1]            = {0.4, 0.3, 0.0};
  SpeciesSet& tspecies = elec.getSpeciesSet();
  int upIdx            = tspecies.addSpecies("u");
  //int chargeIdx = tspecies.addAttribute("charge");
  int massIdx                 = tspecies.addAttribute("mass");
  int eChargeIdx              = tspecies.addAttribute("charge");
  tspecies(eChargeIdx, upIdx) = -1.0;
  tspecies(massIdx, upIdx)    = 1.0;


  // The call to resetGroups is needed transfer the SpeciesSet
  // settings to the ParticleSet
  elec.resetGroups();

  SpeciesSet& ion_species       = ions.getSpeciesSet();
  int pIdx                      = ion_species.addSpecies("H");
  int pChargeIdx                = ion_species.addAttribute("charge");
  ion_species(pChargeIdx, pIdx) = 1;

  ions.resetGroups();
  // Must update ions first in SoA so ions.coordinates_ is valid
  ions.update();

  elec.addTable(ions);
  elec.update();

  // defaults
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  QMCHamiltonian qmcHamiltonian;

  //This is redundant code, but necessary to avoid adding API's to
  //modify internal state.  Avoid constructor+put() complexities for now.
  //Revisit in future.
  //
  //Old algorithm is the legacy force path, new is the fast force derivative path.
  ACForce force_old(ions, elec, psi, qmcHamiltonian);
  ACForce force_new(ions, elec, psi, qmcHamiltonian);
  const std::string acforceXMLold = R"(<tmp> 
  <acforce spacewarp="no" swpow="2." delta="1.e-3">  
  </acforce> 
  </tmp> 
  )";

  const std::string acforceXMLnew = R"(<tmp> 
  <acforce spacewarp="no" swpow="2." delta="1.e-3" fast_derivatives="yes">  
  </acforce> 
  </tmp> 
  )";

  ParticleSet::ParticleGradient g(elec.getTotalNum());
  //Let magnitude be 1
  g[0][0] = std::sqrt(1.0 / 2.0);
  g[1][2] = std::sqrt(1.0 / 2.0);

  //Epsilon = 2 places this within the regularizer threshold of x < 1.
  Real regval = ACForce::compute_regularizer_f(g, 2);
  CHECK(regval == Approx(1.421875));
  //Epsilon = 0.001 places this way outside of regularizer threshold.
  //Should return 1.
  regval = ACForce::compute_regularizer_f(g, 0.001);
  CHECK(regval == Approx(1.0));
  //Epsilon = 0.0 indicates the regularizer is not used.  Return 1.
  regval = ACForce::compute_regularizer_f(g, 0.0);
  CHECK(regval == Approx(1.0));

  Libxml2Document olddoc;
  Libxml2Document newdoc;
  bool oldokay = olddoc.parseFromString(acforceXMLold);
  REQUIRE(oldokay);
  bool newokay = newdoc.parseFromString(acforceXMLnew);
  REQUIRE(newokay);

  xmlNodePtr oldroot = olddoc.getRoot();
  xmlNodePtr oldh1   = xmlFirstElementChild(oldroot);
  xmlNodePtr newroot = newdoc.getRoot();
  xmlNodePtr newh1   = xmlFirstElementChild(newroot);

  force_old.put(oldh1);
  force_new.put(newh1);
  const auto vold = force_old.evaluate(elec);
  const auto vnew = force_new.evaluate(elec);
  force_old.resetTargetParticleSet(elec); // does nothing?

  CHECK(vold == Approx(0));
  CHECK(vnew == Approx(0));
  REQUIRE(force_old.get(std::cout) == true);

  force_old.add2Hamiltonian(elec, psi, qmcHamiltonian);

  auto clone = force_old.makeClone(elec, psi, qmcHamiltonian);
  REQUIRE(clone);
}

TEST_CASE() [486/537]

qmcplusplus::TEST_CASE	(	"OneBodyDensityMatrices::accumulate"	,
		""	[estimators]
	)

Definition at line 382 of file test_OneBodyDensityMatrices.cpp.

References ProjectData::BATCH, comm, OHMMS::Controller, convertUPtrToRefVector(), doc, dump_obdm, OneBodyDensityMatricesTests< T >::dumpData(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), StdRandom< T >::init(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), node, obdmi, okay, Libxml2Document::parseFromString(), particle_pool, pset_target, species_set, spomap, test_project, OneBodyDensityMatricesTests< T >::testAccumulate(), walker, qmcplusplus::hdf::walkers, and wavefunction_pool.

{
  using Input     = testing::ValidOneBodyDensityMatricesInput;
  using MCPWalker = OperatorEstBase::MCPWalker;

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;

  Libxml2Document doc;
  bool okay = doc.parseFromString(Input::xml[Input::valid::VANILLA]);
  if (!okay)
    throw std::runtime_error("cannot parse OneBodyDensitMatricesInput section");
  xmlNodePtr node = doc.getRoot();
  OneBodyDensityMatricesInput obdmi(node);
  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& spomap      = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap();
  auto& pset_target = *(particle_pool.getParticleSet("e"));
  auto& pset_source = *(particle_pool.getParticleSet("ion"));
  auto& species_set = pset_target.getSpeciesSet();
  OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getLattice(), species_set, spomap, pset_target);

  std::vector<MCPWalker> walkers;
  int nwalkers = 3;
  for (int iw = 0; iw < nwalkers; ++iw)
    walkers.emplace_back(8);

  std::vector<ParticleSet::ParticlePos> deterministic_rs = {{
                                                                {-0.6759092808, 0.835668385, 1.985307097},
                                                                {0.09710352868, -0.76751858, -1.89306891},
                                                                {-0.5605484247, -0.9578875303, 1.476860642},
                                                                {2.585144997, 1.862680197, 3.282609463},
                                                                {-0.1961335093, 1.111888766, -0.578481257},
                                                                {1.794641614, 1.6000278, -0.9474347234},
                                                                {2.157717228, 0.9254754186, 2.263158321},
                                                                {1.883366346, 2.136350632, 3.188981533},
                                                            },
                                                            {
                                                                {-0.2079261839, -0.2796236873, 0.5512072444},
                                                                {-0.2823159397, 0.7537326217, 0.01526880637},
                                                                {3.533515453, 2.433290243, 0.9281452894},
                                                                {2.051767349, 2.312927485, 0.7089259624},
                                                                {-1.043096781, 0.8190526962, -0.1958218962},
                                                                {0.9210210443, 0.7726522088, 0.3962054551},
                                                                {2.043324947, 0.3482068777, 3.39059639},
                                                                {0.9103830457, 2.167978764, 2.341906071},
                                                            },
                                                            {
                                                                {-0.466550231, 0.09173964709, -0.3779250085},
                                                                {-0.4211375415, -2.017466068, -1.691870451},
                                                                {2.090800285, 1.88529861, 2.152359247},
                                                                {2.973145723, 1.718174577, 3.822324753},
                                                                {-0.8552014828, -0.3484517336, -0.2870049179},
                                                                {0.2349359095, -0.5025780797, 0.2305756211},
                                                                {-0.03547382355, 2.279159069, 3.057915211},
                                                                {2.535993099, 1.637133598, 3.689830303},
                                                            }};
  std::vector<ParticleSet> psets =
      testing::generateRandomParticleSets<generate_test_data>(pset_target, pset_source, deterministic_rs, nwalkers);

  auto& trial_wavefunction = *(wavefunction_pool.getPrimary());
  std::vector<UPtr<TrialWaveFunction>> twfcs(nwalkers);
  for (int iw = 0; iw < nwalkers; ++iw)
    twfcs[iw] = trial_wavefunction.makeClone(psets[iw]);

  StdRandom<OneBodyDensityMatrices::FullPrecRealType> rng;
  rng.init(101);

  auto updateWalker = [](auto& walker, auto& pset_target, auto& trial_wavefunction) {
    pset_target.update(true);
    pset_target.donePbyP();
    trial_wavefunction.evaluateLog(pset_target);
    pset_target.saveWalker(walker);
  };

  for (int iw = 0; iw < nwalkers; ++iw)
    updateWalker(walkers[iw], psets[iw], *(twfcs[iw]));

  auto ref_walkers(makeRefVector<MCPWalker>(walkers));
  auto ref_psets(makeRefVector<ParticleSet>(psets));
  auto ref_twfcs(convertUPtrToRefVector(twfcs));

  testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
  obdmt.testAccumulate(obdm, ref_walkers, ref_psets, ref_twfcs, rng);

  if constexpr (dump_obdm)
    obdmt.dumpData(obdm);
}

TEST_CASE() [487/537]

qmcplusplus::TEST_CASE	(	"Cartesian Tensor evaluateThirdDerivOnly subset"	,
		""	[numerics]
	)

Definition at line 391 of file test_cartesian_tensor.cpp.

References CHECK(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::evaluateThirdDerivOnly(), and CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getGGGYlm().

{
  CartesianTensor<double, TinyVector<double, 3>> ct(6);

  TinyVector<double, 3> pt(1.3, 1.2, -0.5);
  ct.evaluateThirdDerivOnly(pt);

  CHECK(ct.getGGGYlm(14)[0](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(14)[0](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[0](0, 2) == Approx(3.33779058906));
  CHECK(ct.getGGGYlm(14)[0](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(14)[0](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[0](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(14)[0](2, 0) == Approx(3.33779058906));
  CHECK(ct.getGGGYlm(14)[0](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[0](2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[1](2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](0, 0) == Approx(3.33779058906));
  CHECK(ct.getGGGYlm(14)[2](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(14)[2](2, 2) == Approx(0));


  CHECK(ct.getGGGYlm(33)[0](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(33)[0](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(33)[0](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(33)[0](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(33)[0](1, 1) == Approx(-5.00668588359));
  CHECK(ct.getGGGYlm(33)[0](1, 2) == Approx(12.0160461206));
  CHECK(ct.getGGGYlm(33)[0](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(33)[0](2, 1) == Approx(12.0160461206));
  CHECK(ct.getGGGYlm(33)[0](2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(33)[1](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(33)[1](0, 1) == Approx(-5.00668588359));
  CHECK(ct.getGGGYlm(33)[1](0, 2) == Approx(12.0160461206));
  CHECK(ct.getGGGYlm(33)[1](1, 0) == Approx(-5.00668588359));
  CHECK(ct.getGGGYlm(33)[1](1, 1) == Approx(0));
  CHECK(ct.getGGGYlm(33)[1](1, 2) == Approx(13.0173832973));
  CHECK(ct.getGGGYlm(33)[1](2, 0) == Approx(12.0160461206));
  CHECK(ct.getGGGYlm(33)[1](2, 1) == Approx(13.0173832973));
  CHECK(ct.getGGGYlm(33)[1](2, 2) == Approx(0));
  CHECK(ct.getGGGYlm(33)[2](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(33)[2](0, 1) == Approx(12.0160461206));
  CHECK(ct.getGGGYlm(33)[2](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(33)[2](1, 0) == Approx(12.0160461206));
  CHECK(ct.getGGGYlm(33)[2](1, 1) == Approx(13.0173832973));
  CHECK(ct.getGGGYlm(33)[2](1, 2) == Approx(0));
  CHECK(ct.getGGGYlm(33)[2](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(33)[2](2, 1) == Approx(0));
  CHECK(ct.getGGGYlm(33)[2](2, 2) == Approx(0));


  CHECK(ct.getGGGYlm(80)[0](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(80)[0](0, 1) == Approx(0));
  CHECK(ct.getGGGYlm(80)[0](0, 2) == Approx(0));
  CHECK(ct.getGGGYlm(80)[0](1, 0) == Approx(0));
  CHECK(ct.getGGGYlm(80)[0](1, 1) == Approx(27.8256449422));
  CHECK(ct.getGGGYlm(80)[0](1, 2) == Approx(-66.7815478613));
  CHECK(ct.getGGGYlm(80)[0](2, 0) == Approx(0));
  CHECK(ct.getGGGYlm(80)[0](2, 1) == Approx(-66.7815478613));
  CHECK(ct.getGGGYlm(80)[0](2, 2) == Approx(53.425238289));
  CHECK(ct.getGGGYlm(80)[1](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(80)[1](0, 1) == Approx(27.8256449422));
  CHECK(ct.getGGGYlm(80)[1](0, 2) == Approx(-66.7815478613));
  CHECK(ct.getGGGYlm(80)[1](1, 0) == Approx(27.8256449422));
  CHECK(ct.getGGGYlm(80)[1](1, 1) == Approx(30.1444486874));
  CHECK(ct.getGGGYlm(80)[1](1, 2) == Approx(-144.6933537));
  CHECK(ct.getGGGYlm(80)[1](2, 0) == Approx(-66.7815478613));
  CHECK(ct.getGGGYlm(80)[1](2, 1) == Approx(-144.6933537));
  CHECK(ct.getGGGYlm(80)[1](2, 2) == Approx(173.632024439));
  CHECK(ct.getGGGYlm(80)[2](0, 0) == Approx(0));
  CHECK(ct.getGGGYlm(80)[2](0, 1) == Approx(-66.7815478613));
  CHECK(ct.getGGGYlm(80)[2](0, 2) == Approx(53.425238289));
  CHECK(ct.getGGGYlm(80)[2](1, 0) == Approx(-66.7815478613));
  CHECK(ct.getGGGYlm(80)[2](1, 1) == Approx(-144.6933537));
  CHECK(ct.getGGGYlm(80)[2](1, 2) == Approx(173.632024439));
  CHECK(ct.getGGGYlm(80)[2](2, 0) == Approx(53.425238289));
  CHECK(ct.getGGGYlm(80)[2](2, 1) == Approx(173.632024439));
  CHECK(ct.getGGGYlm(80)[2](2, 2) == Approx(0));
}

TEST_CASE() [488/537]

qmcplusplus::TEST_CASE	(	"test setup timers"	,
		""	[utilities]
	)

Definition at line 399 of file test_timer.cpp.

References CHECK(), convert_to_ns(), MyTimer1, REQUIRE(), qmcplusplus::Units::time::s, TestTimerNames, and timer_level_coarse.

{
  FakeTimerManager tm;
  // Create  a list of timers and initialize it
  TimerList Timers(tm, TestTimerNames, timer_level_coarse);

  FakeChronoClock::fake_chrono_clock_increment = convert_to_ns(1.0s);
  Timers[MyTimer1].get().start();
  Timers[MyTimer1].get().stop();

#ifdef ENABLE_TIMERS
  CHECK(Timers[MyTimer1].get().get_total() == Approx(1.0));
  REQUIRE(Timers[MyTimer1].get().get_num_calls() == 1);
#endif
}

TEST_CASE() [489/537]

qmcplusplus::TEST_CASE	(	"SpaceGrid::hdf5"	,
		""	[estimators]
	)

Todo:

add additional hdf5 output checks

Definition at line 405 of file test_NESpaceGrid.cpp.

References ParticleSet::addTable(), CHECK(), hdf_archive::close(), comm, OHMMS::Controller, hdf_archive::create(), ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), OHMMS_DIM, okay, hdf_archive::open(), SpaceGridEnv< VALID >::pset_elec_, SpaceGridEnv< VALID >::pset_ions_, hdf_archive::push(), ParticleSet::R, hdf_archive::readEntry(), SpaceGridEnv< VALID >::ref_points_, REQUIRE(), Matrix< T, Alloc >::resize(), SpaceGridEnv< VALID >::sgi_, and ParticleSet::update().

{
  using Input = testing::ValidSpaceGridInput;
  Communicate* comm;
  comm = OHMMS::Controller;
  testing::SpaceGridEnv<Input::valid::ORIGIN> sge(comm);
  int num_values = 3;
  NESpaceGrid<Real> space_grid(*(sge.sgi_), sge.ref_points_->get_points(), num_values, false);
  using NES         = testing::NESpaceGridTests<double>;
  auto buffer_start = NES::getBufferStart(space_grid);
  auto buffer_end   = NES::getBufferEnd(space_grid);
  space_grid.write_description(std::cout, std::string(""));
  auto& sgi = *(sge.sgi_);
  auto& agr = sgi.get_axis_grids();
  for (int id = 0; id < OHMMS_DIM; ++id)
    CHECK(NES::getOdu(space_grid)[id] == agr[id].odu);
  //CHECK(buffer_start == 0);
  //CHECK(buffer_end == 23999);

  Matrix<Real> values;
  values.resize(sge.pset_elec_.getTotalNum(), num_values);

  for (int ip = 0; ip < sge.pset_elec_.getTotalNum(); ++ip)
    for (int iv = 0; iv < num_values; ++iv)
      values(ip, iv) = ip + 0.1 * iv;

  const int ei_tid = sge.pset_elec_.addTable(sge.pset_ions_);
  sge.pset_elec_.update();
  sge.pset_ions_.update();

  std::vector<bool> p_outside(8, false);
  space_grid.accumulate(sge.pset_elec_.R, values, p_outside, sge.pset_elec_.getDistTableAB(ei_tid));

  hdf_archive hd;
  std::string test_file{"spacegrid_test.hdf"};
  bool okay = hd.create(test_file);
  REQUIRE(okay);

  std::vector<ObservableHelper> h5desc;
  space_grid.registerGrid(hd, 0);

  space_grid.write(hd);

  hd.close();

  hdf_archive hd_read;
  bool okay_read = hd.open(test_file);
  hd.push("spacegrid1");
  //hdf5 values always end up as doubles
  Matrix<double> read_values(1, 24000);
  hd.readEntry(read_values, "value");

  auto tensorAccessor = [](const auto& grid_data, int i, int j, int k, int iv) -> double {
    return grid_data.data()[1200 * i + 60 * j + 3 * k + iv];
  };

  auto value = tensorAccessor(read_values, 10, 17, 9, 0);

  CHECK(tensorAccessor(read_values, 10, 17, 9, 0) == Approx(2.0));
  CHECK(tensorAccessor(read_values, 10, 17, 9, 1) == Approx(2.1));
  CHECK(tensorAccessor(read_values, 10, 17, 9, 2) == Approx(2.2));
  CHECK(tensorAccessor(read_values, 12, 15, 7, 0) == Approx(4.0));
  CHECK(tensorAccessor(read_values, 12, 15, 7, 1) == Approx(4.1));
  CHECK(tensorAccessor(read_values, 12, 15, 7, 2) == Approx(4.2));
  CHECK(tensorAccessor(read_values, 12, 16, 11, 0) == Approx(3.0));
  CHECK(tensorAccessor(read_values, 12, 16, 11, 1) == Approx(3.1));
  CHECK(tensorAccessor(read_values, 12, 16, 11, 2) == Approx(3.2));
  CHECK(tensorAccessor(read_values, 13, 11, 15, 0) == Approx(6.0));
  CHECK(tensorAccessor(read_values, 13, 11, 15, 1) == Approx(6.1));
  CHECK(tensorAccessor(read_values, 13, 11, 15, 2) == Approx(6.2));
  CHECK(tensorAccessor(read_values, 14, 13, 13, 0) == Approx(1.0));
  CHECK(tensorAccessor(read_values, 14, 13, 13, 1) == Approx(1.2));
  CHECK(tensorAccessor(read_values, 14, 13, 13, 2) == Approx(1.4));
  CHECK(tensorAccessor(read_values, 15, 11, 10, 0) == Approx(7.0));
  CHECK(tensorAccessor(read_values, 15, 11, 10, 1) == Approx(7.1));
  CHECK(tensorAccessor(read_values, 15, 11, 10, 2) == Approx(7.2));
  CHECK(tensorAccessor(read_values, 17, 12, 9, 0) == Approx(5.0));
  CHECK(tensorAccessor(read_values, 17, 12, 9, 1) == Approx(5.1));
  CHECK(tensorAccessor(read_values, 17, 12, 9, 2) == Approx(5.2));

  /// \todo add additional hdf5 output checks
}

TEST_CASE() [490/537]

qmcplusplus::TEST_CASE	(	"Ethanol MO with cusp"	,
		""	[wavefunction]
	)

Definition at line 410 of file test_soa_cusp_corr.cpp.

References castCharToXMLChar(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), okay, Libxml2Document::parse(), XMLParticleParser::readXML(), and REQUIRE().

{
  Communicate* c = OHMMS::Controller;

  Libxml2Document doc;
  bool okay = doc.parse("ethanol.structure.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& ions(*ions_ptr);
  XMLParticleParser parse_ions(ions);
  OhmmsXPathObject particleset_ion("//particleset[@name='ion0']", doc.getXPathContext());
  REQUIRE(particleset_ion.size() == 1);
  parse_ions.readXML(particleset_ion[0]);

  REQUIRE(ions.groups() == 3);
  REQUIRE(ions.R.size() == 9);
  ions.update();

  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& elec(*elec_ptr);
  XMLParticleParser parse_elec(elec);
  OhmmsXPathObject particleset_elec("//particleset[@name='e']", doc.getXPathContext());
  REQUIRE(particleset_elec.size() == 1);
  parse_elec.readXML(particleset_elec[0]);

  REQUIRE(elec.groups() == 2);
  REQUIRE(elec.R.size() == 26);

  elec.R = 0.0;

  elec.addTable(ions);
  elec.update();

  Libxml2Document doc2;
  okay = doc2.parse("ethanol.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root2 = doc2.getRoot();

  WaveFunctionComponentBuilder::PSetMap particle_set_map;
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

  SPOSetBuilderFactory bf(c, elec, particle_set_map);

  OhmmsXPathObject MO_base("//determinantset", doc2.getXPathContext());
  REQUIRE(MO_base.size() == 1);

  xmlSetProp(MO_base[0], castCharToXMLChar("cuspCorrection"), castCharToXMLChar("yes"));

  const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
  auto& bb(*bb_ptr);

  OhmmsXPathObject slater_base("//determinant", doc2.getXPathContext());
  auto sposet = bb.createSPOSet(slater_base[0]);

  SPOSet::ValueVector values;
  SPOSet::GradVector dpsi;
  SPOSet::ValueVector d2psi;
  values.resize(13);
  dpsi.resize(13);
  d2psi.resize(13);

  elec.R = 0.0;
  // Put electron near O atom
  elec.R[0][0] = -2.10;
  elec.R[0][1] = 0.50;

  elec.update();
  ParticleSet::SingleParticlePos newpos;
  elec.makeMove(0, newpos);

  sposet->evaluateValue(elec, 0, values);

  // Values from gen_cusp_corr.py
  CHECK(values[0] == Approx(4.3617329704));
  CHECK(values[1] == Approx(0.0014119853));
  CHECK(values[2] == Approx(0.0001156461));
  CHECK(values[3] == Approx(-0.6722670611));
  CHECK(values[4] == Approx(0.2762949842));
  CHECK(values[5] == Approx(0.2198735778));
  CHECK(values[6] == Approx(0.0659454461));
  CHECK(values[7] == Approx(0.2952071056));
  CHECK(values[8] == Approx(0.0322071389));
  CHECK(values[9] == Approx(0.0877981239));
  CHECK(values[10] == Approx(-0.2151873873));
  CHECK(values[11] == Approx(0.4250074750));
  CHECK(values[12] == Approx(0.0767950823));

  sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);

  CHECK(values[0] == Approx(4.3617329704));
  CHECK(values[1] == Approx(0.0014119853));
  CHECK(values[2] == Approx(0.0001156461));
  CHECK(values[3] == Approx(-0.6722670611));
  CHECK(values[4] == Approx(0.2762949842));
  CHECK(values[5] == Approx(0.2198735778));
  CHECK(values[6] == Approx(0.0659454461));
  CHECK(values[7] == Approx(0.2952071056));
  CHECK(values[8] == Approx(0.0322071389));
  CHECK(values[9] == Approx(0.0877981239));
  CHECK(values[10] == Approx(-0.2151873873));
  CHECK(values[11] == Approx(0.4250074750));
  CHECK(values[12] == Approx(0.0767950823));

  CHECK(dpsi[0][0] == Approx(-27.2844138432));
  CHECK(dpsi[0][1] == Approx(15.9958208598));
  CHECK(dpsi[0][2] == Approx(0.0195317131));
  CHECK(d2psi[0] == Approx(-293.2869628790));

  CHECK(dpsi[12][0] == Approx(1.7548511775));
  CHECK(dpsi[12][1] == Approx(2.2759333828));
  CHECK(dpsi[12][2] == Approx(-1.4878277937));
  CHECK(d2psi[12] == Approx(-4.3399821309));


  SPOSet::ValueMatrix all_values;
  SPOSet::GradMatrix all_grad;
  SPOSet::ValueMatrix all_lap;
  all_values.resize(10, 13);
  all_grad.resize(10, 13);
  all_lap.resize(10, 13);

  sposet->evaluate_notranspose(elec, 0, 7, all_values, all_grad, all_lap);

  CHECK(all_values[0][0] == Approx(4.3617329704));
  CHECK(all_grad[0][0][0] == Approx(-27.2844138432));
  CHECK(all_grad[0][0][1] == Approx(15.9958208598));
  CHECK(all_grad[0][0][2] == Approx(0.0195317131));
  CHECK(all_lap[0][0] == Approx(-293.2869628790));

  CHECK(all_values[0][11] == Approx(0.4250074750));
  CHECK(all_grad[0][11][0] == Approx(-0.3947036210));
  CHECK(all_grad[0][11][1] == Approx(0.9883840215));
  CHECK(all_grad[0][11][2] == Approx(1.7863218842));
  CHECK(all_lap[0][11] == Approx(-33.5202249813));
}

TEST_CASE() [491/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs log matrix"	,
		""	[wavefunction]
	)

Definition at line 424 of file test_RotatedSPOs.cpp.

References CHECK(), CHECKED_ELSE(), checkMatrix(), RotatedSPOs::log_antisym_matrix(), CheckMatrixResult::result, and CheckMatrixResult::result_message.

{
  using ValueType   = SPOSet::ValueType;
  using ValueMatrix = SPOSet::ValueMatrix;
  using RealType    = SPOSet::RealType;

  std::vector<SPOSet::ValueType> mat1_data = {1.0};
  SPOSet::ValueMatrix m1(mat1_data.data(), 1, 1);
  SPOSet::ValueMatrix out_m1(1, 1);
  RotatedSPOs::log_antisym_matrix(m1, out_m1);
  // Should always be 1.0 (the only possible anti-symmetric 1x1 matrix is 0)
  CHECK(out_m1(0, 0) == ValueApprox(0.0));

  // clang-format off
  std::vector<ValueType> start_rot2 = {  0.995004165278026,  -0.0998334166468282,
                                         0.0998334166468282,  0.995004165278026 };

  std::vector<SPOSet::ValueType> mat2_data = { 0.0, -0.1,
                                               0.1,  0.0 };
  // clang-format on

  ValueMatrix rot_m2(start_rot2.data(), 2, 2);
  ValueMatrix out_m2(2, 2);
  RotatedSPOs::log_antisym_matrix(rot_m2, out_m2);

  SPOSet::ValueMatrix m2(mat2_data.data(), 2, 2);
  CheckMatrixResult check_matrix_result2 = checkMatrix(m2, out_m2, true);
  CHECKED_ELSE(check_matrix_result2.result) { FAIL(check_matrix_result2.result_message); }

  // clang-format off
  std::vector<ValueType> start_rot3 = {  0.950580617906092, -0.302932713402637, -0.0680313164049401,
                                         0.283164960565074,  0.935754803277919, -0.210191705950743,
                                         0.127334574917630,  0.180540076694398,  0.975290308953046 };

  std::vector<ValueType> m3_input_data = { 0.0,  -0.3, -0.1,
                                           0.3,   0.0, -0.2,
                                           0.1,   0.2,  0.0 };
  // clang-format on
  ValueMatrix rot_m3(start_rot3.data(), 3, 3);
  ValueMatrix out_m3(3, 3);
  RotatedSPOs::log_antisym_matrix(rot_m3, out_m3);

  SPOSet::ValueMatrix m3(m3_input_data.data(), 3, 3);
  CheckMatrixResult check_matrix_result3 = checkMatrix(m3, out_m3, true);
  CHECKED_ELSE(check_matrix_result3.result) { FAIL(check_matrix_result3.result_message); }

#ifdef QMC_COMPLEX
  using cmplx_t                           = std::complex<RealType>;
  std::vector<cmplx_t> m3_input_data_cplx = {cmplx_t(0, 0),       cmplx_t(0.3, 0.1),   cmplx_t(0.1, -0.3),
                                             cmplx_t(-0.3, 0.1),  cmplx_t(0, 0),       cmplx_t(0.2, 0.01),
                                             cmplx_t(-0.1, -0.3), cmplx_t(-0.2, 0.01), cmplx_t(0, 0)};

  std::vector<cmplx_t> start_rot_cmplx = {cmplx_t(0.90198269, -0.00652118),  cmplx_t(0.27999104, 0.12545423),
                                          cmplx_t(0.12447606, -0.27704993),  cmplx_t(-0.29632557, 0.06664911),
                                          cmplx_t(0.93133822, -0.00654092),  cmplx_t(0.19214149, 0.05828413),
                                          cmplx_t(-0.06763124, -0.29926537), cmplx_t(-0.19210869, -0.03907491),
                                          cmplx_t(0.93133822, -0.00654092)};

  //packing vector data into matrix form.
  Matrix<std::complex<RealType>> m3_cmplx_rot(start_rot_cmplx.data(), 3, 3);
  Matrix<std::complex<RealType>> m3_cmplx_ref_data(m3_input_data_cplx.data(), 3, 3);
  Matrix<std::complex<RealType>> result_matrix(3, 3);
  RotatedSPOs::log_antisym_matrix(m3_cmplx_rot, result_matrix);

  CheckMatrixResult check_matrix_result4 = checkMatrix(result_matrix, m3_cmplx_ref_data, true);
  CHECKED_ELSE(check_matrix_result4.result) { FAIL(check_matrix_result4.result_message); }
#endif
}

TEST_CASE() [492/537]

qmcplusplus::TEST_CASE	(	"AccelBLAS"	,
		""	[BLAS]
	)

Definition at line 434 of file test_AccelBLAS.cpp.

{
  SECTION("gemm")
  {
#if defined(ENABLE_CUDA)
    std::cout << "Testing gemm<PlatformKind::CUDA>" << std::endl;
    test_gemm_cases<PlatformKind::CUDA>();
#endif
#if defined(ENABLE_SYCL)
    std::cout << "Testing gemm<PlatformKind::SYCL>" << std::endl;
    test_gemm_cases<PlatformKind::SYCL>();
#endif
#if defined(ENABLE_OFFLOAD)
    std::cout << "Testing gemm<PlatformKind::OMPTARGET>" << std::endl;
    test_gemm_cases<PlatformKind::OMPTARGET>();
#endif
  }

  SECTION("gemv")
  {
#if defined(ENABLE_CUDA)
    std::cout << "Testing gemm<PlatformKind::CUDA>" << std::endl;
    test_gemv_cases<PlatformKind::CUDA>();
#endif
#if defined(ENABLE_SYCL)
    std::cout << "Testing gemm<PlatformKind::SYCL>" << std::endl;
    test_gemv_cases<PlatformKind::SYCL>();
#endif
#if defined(ENABLE_OFFLOAD)
    std::cout << "Testing gemm<PlatformKind::OMPTARGET>" << std::endl;
    test_gemv_cases<PlatformKind::OMPTARGET>();
#endif
  }

  SECTION("ger")
  {
#if defined(ENABLE_CUDA)
    std::cout << "Testing ger<PlatformKind::CUDA>" << std::endl;
    test_ger_cases<PlatformKind::CUDA>();
#endif
#if defined(ENABLE_SYCL)
    std::cout << "Testing ger<PlatformKind::SYCL>" << std::endl;
    test_ger_cases<PlatformKind::SYCL>();
#endif
#if defined(ENABLE_OFFLOAD)
    std::cout << "Testing ger<PlatformKind::OMPTARGET>" << std::endl;
    test_ger_cases<PlatformKind::OMPTARGET>();
#endif
  }
}

TEST_CASE() [493/537]

qmcplusplus::TEST_CASE	(	"BSpline builder Jastrow J1"	,
		""	[wavefunction]
	)

Definition at line 437 of file test_J1_bspline.cpp.

References DC_POS, DC_POS_OFFLOAD, and test_J1_spline().

{
  test_J1_spline(DynamicCoordinateKind::DC_POS);
  test_J1_spline(DynamicCoordinateKind::DC_POS_OFFLOAD);
}

TEST_CASE() [494/537]

qmcplusplus::TEST_CASE	(	"distance_pbc_z"	,
		""	[distance_table][xml]
	)

Definition at line 444 of file test_distance_table.cpp.

References ParticleSet::accept_rejectMove(), ParticleSet::acceptMove(), ParticleSet::addTable(), CHECK(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), ParticleSet::makeMove(), parse_electron_ion_pbc_z(), parse_pbc_lattice(), ParticleSet::rejectMove(), and ParticleSet::update().

{
  // test that particle distances are properly calculated under periodic boundary condition
  // There are many details in this example, but the main idea is simple: When a particle is moved by a full lattice vector, no distance should change.

  const SimulationCell simulation_cell(parse_pbc_lattice());
  ParticleSet ions(simulation_cell), electrons(simulation_cell);
  parse_electron_ion_pbc_z(ions, electrons);

  // calculate particle distances
  const int ei_tid = electrons.addTable(ions);
  electrons.update();
  ions.update();

  // get target particle set's distance table data
  const auto& ei_dtable = electrons.getDistTableAB(ei_tid);
  CHECK(ei_dtable.getName() == "ion0_e");

  CHECK(ei_dtable.sources() == ions.getTotalNum());
  CHECK(ei_dtable.targets() == electrons.getTotalNum());

  int num_src = ions.getTotalNum();
  int num_tar = electrons.getTotalNum();
  std::vector<double> expect;
  expect.resize(num_src * num_tar);
  int idx(0);
  for (int iat = 0; iat < num_src; iat++)
  {
    for (int jat = 0; jat < num_tar; jat++, idx++)
    {
      double dist = ei_dtable.getDistRow(jat)[iat];
      expect[idx] = dist;
    }
  }

  // move a particle by a lattice vector
  ParticleSet::SingleParticlePos disp(6.0, 0, 0);
  electrons.makeMove(0, disp); // temporary change written in distance table
  electrons.acceptMove(0);     // update distance table with temporary change

  // move some more
  disp[1] = -6.0;
  electrons.makeMove(1, disp);
  electrons.acceptMove(1);

  idx = 0;
  for (int iat = 0; iat < num_src; iat++)
  {
    for (int jat = 0; jat < num_tar; jat++, idx++)
    {
      double dist = ei_dtable.getDistRow(jat)[iat];
      CHECK(expect[idx] == Approx(dist));
    }
  }

  const int ee_tid = electrons.addTable(electrons);
  // get target particle set's distance table data
  const auto& ee_dtable = electrons.getDistTableAA(ee_tid);
  CHECK(ee_dtable.getName() == "e_e");
  electrons.update();

  // shift electron 0 a bit to avoid box edges.
  ParticleSet::SingleParticlePos shift(0.1, 0.2, -0.1);
  electrons.makeMove(0, shift);
  electrons.acceptMove(0);

  disp[0] = 0.2;
  disp[1] = 0.1;
  disp[2] = 0.3;

  electrons.makeMove(0, disp, false);
  CHECK(ee_dtable.getTempDists()[1] == Approx(2.7239676944));
  CHECK(ee_dtable.getTempDispls()[1][0] == Approx(2.7));
  CHECK(ee_dtable.getTempDispls()[1][1] == Approx(-0.3));
  CHECK(ee_dtable.getTempDispls()[1][2] == Approx(-0.2));
  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));
  electrons.rejectMove(0);

  electrons.makeMove(0, disp);
  CHECK(ee_dtable.getTempDists()[1] == Approx(2.7239676944));
  CHECK(ee_dtable.getTempDispls()[1][0] == Approx(2.7));
  CHECK(ee_dtable.getTempDispls()[1][1] == Approx(-0.3));
  CHECK(ee_dtable.getTempDispls()[1][2] == Approx(-0.2));
  CHECK(ee_dtable.getOldDists()[1] == Approx(2.908607914));
  CHECK(ee_dtable.getOldDispls()[1][0] == Approx(2.9));
  CHECK(ee_dtable.getOldDispls()[1][1] == Approx(-0.2));
  CHECK(ee_dtable.getOldDispls()[1][2] == Approx(0.1));
  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));
  electrons.acceptMove(0);

  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));

  // revert previous move
  electrons.makeMove(0, -disp);
  electrons.acceptMove(0);

  // test forward mode
  electrons.makeMove(0, disp);
  electrons.accept_rejectMove(0, true, true);

  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));

  electrons.makeMove(1, disp);
  electrons.accept_rejectMove(1, false, true);
  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
} // TEST_CASE distance_pbc_z

TEST_CASE() [495/537]

qmcplusplus::TEST_CASE	(	"DiracDeterminant_delayed_update"	,
		""	[wavefunction][fermion]
	)

Definition at line 444 of file test_DiracDeterminant.cpp.

References ACCEL, and HOST.

{
  test_DiracDeterminant_delayed_update<DiracDeterminant<>>(DetMatInvertor::HOST);
  test_DiracDeterminant_delayed_update<DiracDeterminant<>>(DetMatInvertor::ACCEL);
#if defined(ENABLE_CUDA)
  test_DiracDeterminant_delayed_update<DiracDeterminant<DelayedUpdateCUDA<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::HOST);
  test_DiracDeterminant_delayed_update<DiracDeterminant<DelayedUpdateCUDA<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::ACCEL);
#elif defined(ENABLE_SYCL)
  test_DiracDeterminant_delayed_update<DiracDeterminant<DelayedUpdateSYCL<ValueType, QMCTraits::QTFull::ValueType>>>(
      DetMatInvertor::HOST);
#endif
}

TEST_CASE() [496/537]

qmcplusplus::TEST_CASE	(	"EinsplineSetBuilder CheckLattice"	,
		""	[wavefunction]
	)

Definition at line 458 of file test_einset.cpp.

References EinsplineSetBuilder::CheckLattice(), OHMMS::Controller, lattice, REQUIRE(), and EinsplineSetBuilder::SuperLattice.

{
  Communicate* c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  lattice.R       = 0.0;
  lattice.R(0, 0) = 1.0;
  lattice.R(1, 1) = 1.0;
  lattice.R(2, 2) = 1.0;

  const SimulationCell simulation_cell(lattice);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& elec(*elec_ptr);

  elec.setName("elec");
  std::vector<int> agroup(2);
  agroup[0] = 1;
  agroup[1] = 1;
  elec.create(agroup);
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {0.0, 1.0, 0.0};

  EinsplineSetBuilder::PSetMap ptcl_map;
  ptcl_map.emplace(elec_ptr->getName(), std::move(elec_ptr));

  xmlNodePtr cur = NULL;
  EinsplineSetBuilder esb(elec, ptcl_map, c, cur);

  esb.SuperLattice       = 0.0;
  esb.SuperLattice(0, 0) = 1.0;
  esb.SuperLattice(1, 1) = 1.0;
  esb.SuperLattice(2, 2) = 1.0;

  REQUIRE(esb.CheckLattice());

  esb.SuperLattice(0, 0) = 1.1;
  REQUIRE_FALSE(esb.CheckLattice());
}

TEST_CASE() [497/537]

qmcplusplus::TEST_CASE	(	"cuBLAS_LU::getri_batched"	,
		""	[wavefunction][CUDA]
	)

Definition at line 460 of file test_cuBLAS_LU.cpp.

References qmcplusplus::Units::distance::A, B(), batch_size, CHECK(), check_matrix_result, checkArray, CHECKED_ELSE(), checkMatrix(), qmcplusplus::cuBLAS_LU::computeGetri_batched(), cudaErrorCheck(), cudaMemcpyAsync, cudaMemcpyDeviceToHost, cudaMemcpyHostToDevice, cudaStreamSynchronize, dev_infos(), dev_pivots(), devM_vec(), devMs(), hstream, infos(), lda, M_vec, Ms, n, and pivots.

{
  auto cuda_handles = std::make_unique<testing::CUDAHandles>();
  int n             = 4;
  int lda           = 4;
  auto& hstream     = cuda_handles->hstream;
  int batch_size    = 1;

  // clang-format off
  std::vector<double, CUDAHostAllocator<double>> M_vec{7., 0.28571429, 0.71428571, 0.71428571,
                                                       5., 3.57142857, 0.12,       -0.44,
                                                       6., 6.28571429, -1.04,      -0.46153846,
                                                       6., 5.28571429, 3.08,       7.46153846};
  std::vector<double, CUDAAllocator<double>> devM_vec(M_vec.size());

  std::vector<double*, CUDAHostAllocator<double*>> Ms{devM_vec.data()};
  std::vector<double*, CUDAAllocator<double*>> devMs(Ms.size());

  std::vector<double, CUDAHostAllocator<double>> invM_vec{1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1};
  std::vector<double, CUDAHostAllocator<double>> dev_invM_vec(invM_vec.size());

  std::vector<double*, CUDAHostAllocator<double*>> invMs{dev_invM_vec.data()};
  std::vector<double*, CUDAAllocator<double*>> dev_invMs(invMs.size());

  std::vector<int, CUDAHostAllocator<int>> pivots{3, 3, 4, 4};
  std::vector<int, CUDAAllocator<int>> dev_pivots(pivots.size());

  std::vector<int, CUDAHostAllocator<int>> infos(4, 1.0);
  std::vector<int, CUDAAllocator<int>> dev_infos(pivots.size());

  cudaErrorCheck(cudaMemcpyAsync(devM_vec.data(), M_vec.data(), sizeof(decltype(M_vec)::value_type) * M_vec.size(), cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying M to device");
  cudaErrorCheck(cudaMemcpyAsync(devMs.data(), Ms.data(), sizeof(double*), cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying Ms to device");
  cudaErrorCheck(cudaMemcpyAsync(dev_invMs.data(), invMs.data(), sizeof(double*), cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying invMs to device");
  cudaErrorCheck(cudaMemcpyAsync(dev_pivots.data(), pivots.data(), sizeof(int) * 4, cudaMemcpyHostToDevice, hstream),
                 "cudaMemcpyAsync failed copying pivots to device");
  cuBLAS_LU::computeGetri_batched(cuda_handles->h_cublas, cuda_handles->hstream, n, lda, devMs.data(), invMs.data(), dev_pivots.data(), infos.data(), dev_infos.data(), batch_size);

  cudaErrorCheck(cudaMemcpyAsync(invM_vec.data(), dev_invM_vec.data(), sizeof(double) * 16, cudaMemcpyDeviceToHost, hstream),
                 "cudaMemcpyAsync failed copying invM from device");
  cudaErrorCheck(cudaMemcpyAsync(infos.data(), dev_infos.data(), sizeof(int) * 4, cudaMemcpyDeviceToHost, hstream),
                 "cudaMemcpyAsync failed copying infos from device");
  cudaErrorCheck(cudaStreamSynchronize(hstream), "cudaStreamSynchronize failed!");

  // clang-format off
  std::vector<double> invA{-0.08247423, -0.26804124, 0.26804124,  0.05154639,
                           0.18556701,  -0.89690722, 0.39690722,  0.13402062,
                           0.24742268,  -0.19587629, 0.19587629,  -0.15463918,
                           -0.29896907, 1.27835052,  -0.77835052, 0.06185567};
  // clang-format on

  auto checkArray = [](auto A, auto B, int n) {
    for (int i = 0; i < n; ++i)
    {
      CHECK(A[i] == Approx(B[i]));
    }
  };

  testing::MatrixAccessor<double> invA_mat(invA.data(), 4, 4);
  testing::MatrixAccessor<double> invM_mat(invM_vec.data(), 4, 4);

  auto check_matrix_result = checkMatrix(invA_mat, invM_mat);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

TEST_CASE() [498/537]

qmcplusplus::TEST_CASE	(	"mw_evaluate Numerical EtOH"	,
		""	[wavefunction]
	)

Definition at line 462 of file test_MO.cpp.

References test_EtOH_mw().

{ test_EtOH_mw(true); }

TEST_CASE() [499/537]

qmcplusplus::TEST_CASE	(	"mw_evaluate GTO EtOH"	,
		""	[wavefunction]
	)

Definition at line 463 of file test_MO.cpp.

References test_EtOH_mw().

{ test_EtOH_mw(false); }

TEST_CASE() [500/537]

qmcplusplus::TEST_CASE	(	"InputSection::custom"	,
		""	[estimators]
	)

Definition at line 470 of file test_InputSection.cpp.

References CHECK(), doc, InputSection::get(), Libxml2Document::getRoot(), okay, Libxml2Document::parseFromString(), InputSection::readXML(), and CustomTestInput::report().

{
  std::string_view xml = R"XML(
<test name="alice" samples="10" kmax="3.0" full="no" custom_attribute="for the section">
  <parameter name="label"   >  relative  </parameter>
  <parameter name="count"   >  15        </parameter>
  <weird_stuff name="weird"> XQ 10 20 10 </weird_stuff>
  <Repeater> first:something </Repeater>
  <Repeater> second:else </Repeater>
  <parameter name="with_custom" custom_attribute="This is a custom attribute."/>
</test>
)XML";

  Libxml2Document doc;
  bool okay      = doc.parseFromString(xml);
  xmlNodePtr cur = doc.getRoot();
  CustomTestInput cti;
  cti.readXML(cur);

  auto ws = cti.get<decltype(cti)::WeirdStuff>("weird");
  CHECK(ws.letters == "XQ");
  std::array<int, 3> exp_numbers{10, 20, 10};
  CHECK(ws.numbers == exp_numbers);

  cti.report(std::cout);
  std::string custom_attribute = cti.get<std::string>("with_custom::custom_attribute");
  CHECK(custom_attribute == "This is a custom attribute.");
  custom_attribute = cti.get<std::string>("custom_attribute");
  CHECK(custom_attribute == "for the section");

  auto repeater = cti.get<decltype(cti)::Repeater>("repeater");
  decltype(cti)::Repeater exp_repeater{{"first", "something"}, {"second", "else"}};
  CHECK(repeater == exp_repeater);

  FailCustomTestInput fcti;
  CHECK_THROWS_AS(fcti.readXML(cur), std::runtime_error);
}

TEST_CASE() [501/537]

qmcplusplus::TEST_CASE	(	"OneBodyDensityMatrices::evaluateMatrix"	,
		""	[estimators]
	)

Definition at line 472 of file test_OneBodyDensityMatrices.cpp.

References ProjectData::BATCH, comm, OHMMS::Controller, doc, dump_obdm, OneBodyDensityMatricesTests< T >::dumpData(), OneBodyDensityMatricesInput::get_integrator(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), StdRandom< T >::init(), OneBodyDensityMatricesInput::lookup_input_enum_value, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), node, obdmi, okay, Libxml2Document::parseFromString(), particle_pool, pset_target, InputSection::reverseLookupInputEnumMap(), species_set, spomap, test_project, OneBodyDensityMatricesTests< T >::testEvaluateMatrix(), walker, and wavefunction_pool.

{
  using Input     = testing::ValidOneBodyDensityMatricesInput;
  using MCPWalker = OperatorEstBase::MCPWalker;

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;

  for (auto valid_integrator :
       std::vector<Input::valid>{Input::valid::VANILLA, Input::valid::SCALE, Input::valid::GRID})
  {
    Libxml2Document doc;
    bool okay = doc.parseFromString(Input::xml[valid_integrator]);
    if (!okay)
      throw std::runtime_error("cannot parse OneBodyDensitMatricesInput section");
    xmlNodePtr node = doc.getRoot();
    OneBodyDensityMatricesInput obdmi(node);

    std::string integrator_str =
        InputSection::reverseLookupInputEnumMap(obdmi.get_integrator(), testing::OBDMI::lookup_input_enum_value);
    std::cout << "Test evaluateMatrix for: " << integrator_str << '\n';

    auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
    auto wavefunction_pool =
        MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
    auto& spomap      = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap();
    auto& pset_target = *(particle_pool.getParticleSet("e"));
    auto& species_set = pset_target.getSpeciesSet();
    OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getLattice(), species_set, spomap, pset_target);
    auto& trial_wavefunction = *(wavefunction_pool.getPrimary());

    // Because we can't control or consistent know the global random state we must initialize particle positions to known values.
    pset_target.R = ParticleSet::ParticlePos{
        {4.120557308, 2.547962427, 2.11555481},   {2.545657158, 2.021627665, 3.17555666},
        {1.251996636, 1.867651463, 0.7268046737}, {4.749059677, 5.845647812, 3.871560574},
        {5.18129015, 4.168475151, 2.748870373},   {6.24560833, 4.087143421, 4.187825203},
        {3.173382998, 3.651777267, 2.970916748},  {1.576967478, 2.874752045, 3.687536716},
    };

    StdRandom<OneBodyDensityMatrices::FullPrecRealType> rng;
    rng.init(101);
    MCPWalker walker;
    // Now we have to bring the pset, trial_wavefunction and walker to valid state.
    //pset.loadWalker(walker, false);
    pset_target.update(true);
    pset_target.donePbyP();
    trial_wavefunction.evaluateLog(pset_target);
    pset_target.saveWalker(walker);
    testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
    obdmt.testEvaluateMatrix(obdm, pset_target, trial_wavefunction, walker, rng);
    if constexpr (dump_obdm)
      obdmt.dumpData(obdm);
  }
}

TEST_CASE() [502/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO	WF1,
		MO coeff	rotated,
		zero angle"	,
		""	[qmcapp]
	)

Definition at line 475 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), coeff_rot_by_point1, coeff_rot_by_point2, OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), ParticleSet::G, TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::L, okay, Libxml2Document::parseFromString(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPool(), setupRotationXML(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);

  std::string wf_input = setupRotationXML("", "", coeff_rot_by_point1, coeff_rot_by_point2);

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();

  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-9.26625670653773));

  CHECK(elec->G[0][0] == ValueApprox(-0.2758747113720909));
  CHECK(elec->L[0] == ValueApprox(-0.316459652026054));
  CHECK(elec->L[1] == ValueApprox(-0.6035591598540904));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(2);
  Vector<ValueType> dhpsioverpsi(2);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);


  CHECK(dlogpsi[0] == ValueApprox(7.58753078998516));
  CHECK(dlogpsi[1] == ValueApprox(2.58896036829191));
  CHECK(dhpsioverpsi[0] == ValueApprox(2.59551625714144));
  CHECK(dhpsioverpsi[1] == ValueApprox(1.70071425070404));
}

TEST_CASE() [503/537]

qmcplusplus::TEST_CASE	(	"DiracDeterminantBatched_delayed_update"	,
		""	[wavefunction][fermion]
	)

Definition at line 477 of file test_DiracDeterminantBatched.cpp.

References ACCEL, and HOST.

{
  // maximum delay 2
#if defined(ENABLE_OFFLOAD) && defined(ENABLE_CUDA)
  test_DiracDeterminantBatched_delayed_update<PlatformKind::CUDA>(2, DetMatInvertor::ACCEL);
  test_DiracDeterminantBatched_delayed_update<PlatformKind::CUDA>(2, DetMatInvertor::HOST);
#endif
#if defined(ENABLE_OFFLOAD) && defined(ENABLE_SYCL)
  //test_DiracDeterminantBatched_delayed_update<PlatformKind::SYCL>(2, DetMatInvertor::ACCEL);
  test_DiracDeterminantBatched_delayed_update<PlatformKind::SYCL>(2, DetMatInvertor::HOST);
#endif
  test_DiracDeterminantBatched_delayed_update<PlatformKind::OMPTARGET>(2, DetMatInvertor::ACCEL);
  test_DiracDeterminantBatched_delayed_update<PlatformKind::OMPTARGET>(2, DetMatInvertor::HOST);
}

TEST_CASE() [504/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs exp-log matrix"	,
		""	[wavefunction]
	)

Definition at line 497 of file test_RotatedSPOs.cpp.

References CHECK(), CHECKED_ELSE(), checkMatrix(), RotatedSPOs::constructAntiSymmetricMatrix(), RotatedSPOs::createRotationIndices(), RotatedSPOs::exponentiate_antisym_matrix(), RotatedSPOs::extractParamsFromAntiSymmetricMatrix(), RotatedSPOs::log_antisym_matrix(), CheckMatrixResult::result, and CheckMatrixResult::result_message.

{
  using ValueType   = SPOSet::ValueType;
  using ValueMatrix = SPOSet::ValueMatrix;

  RotatedSPOs::RotationIndices rot_ind;
  int nel = 2;
  int nmo = 4;
  RotatedSPOs::createRotationIndices(nel, nmo, rot_ind);

  ValueMatrix rot_m4(nmo, nmo);
  rot_m4 = ValueType(0);

  std::vector<ValueType> params4 = {-1.1, 1.5, 0.2, -0.15};

  RotatedSPOs::constructAntiSymmetricMatrix(rot_ind, params4, rot_m4);
  ValueMatrix orig_rot_m4 = rot_m4;
  ValueMatrix out_m4(nmo, nmo);

  RotatedSPOs::exponentiate_antisym_matrix(rot_m4);

  RotatedSPOs::log_antisym_matrix(rot_m4, out_m4);

  CheckMatrixResult check_matrix_result4 = checkMatrix(out_m4, orig_rot_m4, true);
  CHECKED_ELSE(check_matrix_result4.result) { FAIL(check_matrix_result4.result_message); }

  std::vector<ValueType> params4out(4);
  RotatedSPOs::extractParamsFromAntiSymmetricMatrix(rot_ind, out_m4, params4out);
  for (int i = 0; i < params4.size(); i++)
  {
    CHECK(std::real(params4[i]) == Approx(std::real(params4out[i])));
  }

#ifdef QMC_COMPLEX
  ValueMatrix rot_m4_cmplx(nmo, nmo);
  rot_m4_cmplx = ValueType(0);

  //We have to be careful with the size of the components here. Exponentiate has
  //a nice modulo 2pi property in it, and so log(A) is not uniquely defined without
  //specifying a branch in the complex plane. Verified that the exp() and log() are one-to-one
  //in this little regime.
  std::vector<ValueType> params4_cmplx = {ValueType(-1.1, 0.3), ValueType(0.5, -0.2), ValueType(0.2, 1.1),
                                          ValueType(-0.15, -.3)};

  RotatedSPOs::constructAntiSymmetricMatrix(rot_ind, params4_cmplx, rot_m4_cmplx);
  ValueMatrix orig_rot_m4_cmplx = rot_m4_cmplx;
  ValueMatrix out_m4_cmplx(nmo, nmo);

  RotatedSPOs::exponentiate_antisym_matrix(rot_m4_cmplx);
  RotatedSPOs::log_antisym_matrix(rot_m4_cmplx, out_m4_cmplx);
  CheckMatrixResult check_matrix_result5 = checkMatrix(out_m4_cmplx, orig_rot_m4_cmplx, true);
  CHECKED_ELSE(check_matrix_result5.result) { FAIL(check_matrix_result5.result_message); }

  std::vector<ValueType> params4out_cmplx(4);
  RotatedSPOs::extractParamsFromAntiSymmetricMatrix(rot_ind, out_m4_cmplx, params4out_cmplx);
  for (int i = 0; i < params4_cmplx.size(); i++)
  {
    CHECK(params4_cmplx[i] == ValueApprox(params4out_cmplx[i]));
  }


#endif
}

TEST_CASE() [505/537]

qmcplusplus::TEST_CASE	(	"Eloc_Derivatives:multislater_noj"	,
		""	[hamiltonian]
	)

Definition at line 500 of file test_ion_derivs.cpp.

References app_log(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, convertToReal(), create_CN_Hamiltonian(), create_CN_particlesets(), qmcplusplus::Units::charge::e, TrialWaveFunction::evalGradSource(), QMCHamiltonian::evaluateDeterministic(), TrialWaveFunction::evaluateLog(), QMCHamiltonian::getObservable(), QMCHamiltonian::getObservableName(), Libxml2Document::getRoot(), ham, Libxml2Document::parse(), REQUIRE(), Vector< T, Alloc >::resize(), and QMCHamiltonian::sizeOfObservables().

                           :multislater_noj", "[hamiltonian]")
{
  app_log() << "====Ion Derivative Test: Multislater No Jastrow====\n";
  using RealType = QMCTraits::RealType;

  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);

  create_CN_particlesets(elec, ions);

  int Nions = ions.getTotalNum();
  int Nelec = elec.getTotalNum();

  HamiltonianFactory::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(elec_ptr));
  particle_set_map.emplace("ion0", std::move(ions_ptr));

  WaveFunctionFactory wff(elec, particle_set_map, c);

  Libxml2Document wfdoc;
  bool wfokay = wfdoc.parse("cn.msd-wfnoj.xml");
  REQUIRE(wfokay);

  RuntimeOptions runtime_options;
  xmlNodePtr wfroot = wfdoc.getRoot();
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));

  TrialWaveFunction* psi = psi_map["psi0"].get();
  REQUIRE(psi != nullptr);

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  //Output of WFTester Eloc test for this ion/electron configuration.
  //Logpsi: (-1.411499619826623686e+01,0.000000000000000000e+00)
  //HamTest   Total -1.597690575658561407e+01
  //HamTest Kinetic 1.053500867576629574e+01
  //HamTest ElecElec 1.901556057075800865e+01
  //HamTest IonIon 9.621404531608845900e+00
  //HamTest LocalECP -6.783942829945100073e+01
  //HamTest NonLocalECP 1.269054876473223636e+01

  RealType logpsi = psi->evaluateLog(elec);
  CHECK(logpsi == Approx(-1.41149961982e+01));

  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);

  RealType eloc = ham.evaluateDeterministic(elec);
  enum observ_id
  {
    KINETIC = 0,
    LOCALECP,
    NONLOCALECP,
    ELECELEC,
    IONION
  };
  CHECK(eloc == Approx(-1.59769057565e+01));
  CHECK(ham.getObservable(ELECELEC) == Approx(1.90155605707e+01));
  CHECK(ham.getObservable(IONION) == Approx(9.62140453161e+00));
  CHECK(ham.getObservable(LOCALECP) == Approx(-6.78394282995e+01));
  CHECK(ham.getObservable(KINETIC) == Approx(1.05350086757e+01));
  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.26905487647e+01));

  for (int i = 0; i < ham.sizeOfObservables(); i++)
    app_log() << "  HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;

  //Now for the derivative tests
  ParticleSet::ParticleGradient wfgradraw;
  ParticleSet::ParticlePos hf_term;
  ParticleSet::ParticlePos pulay_term;
  ParticleSet::ParticlePos wf_grad;

  wfgradraw.resize(Nions);
  wf_grad.resize(Nions);
  hf_term.resize(Nions);
  pulay_term.resize(Nions);

  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.

  convertToReal(wfgradraw[0], wf_grad[0]);
  convertToReal(wfgradraw[1], wf_grad[1]);

  //This is not implemented yet.  Uncomment to perform check after implementation.
  //Reference from finite differences on this configuration.
  /*  CHECK( wf_grad[0][0] == Approx(-1.7045200053189544));
  CHECK( wf_grad[0][1] == Approx( 2.6980932676501368)); 
  CHECK( wf_grad[0][2] == Approx( 6.5358393587011667)); 
  CHECK( wf_grad[1][0] == Approx( 1.6322817486980055)); 
  CHECK( wf_grad[1][1] == Approx( 0.0091648450606385));
  CHECK( wf_grad[1][2] == Approx( 0.1031883398283639)); */


  //This is not implemented yet.  Uncomment to perform check after implementation.
  //Kinetic Force
  /*  hf_term=0.0;
  pulay_term=0.0;
  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
#if defined(MIXED_PRECISION) 
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 7.4631825180304636).epsilon(1e-4));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 26.0975954772035799).epsilon(1e-4));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx( 90.1646424427582218).epsilon(1e-4));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 3.8414153131327562).epsilon(1e-4));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-2.3504392874684754).epsilon(1e-4));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 4.7454048248241065) .epsilon(1e-4));
#else
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 7.4631825180304636));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 26.0975954772035799));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx( 90.1646424427582218));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 3.8414153131327562));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-2.3504392874684754));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( 4.7454048248241065)); 
#endif */
  //This is not implemented yet.  Uncomment to perform check after implementation.
  //NLPP Force
  /*  hf_term=0.0;
  pulay_term=0.0;
  double val=(ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
#if defined(MIXED_PRECISION)
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 18.9414437404167302).epsilon(2e-4));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-42.9017371899931277).epsilon(2e-4));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-78.3304792483008328).epsilon(2e-4));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 1.2122162598160457).epsilon(2e-4));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-0.6163169101291999).epsilon(2e-4));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(-3.2996553033015625).epsilon(2e-4));
#else
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 18.9414437404167302));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-42.9017371899931277));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-78.3304792483008328));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx( 1.2122162598160457));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx(-0.6163169101291999));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(-3.2996553033015625));
#endif */
}

TEST_CASE() [506/537]

qmcplusplus::TEST_CASE	(	"OneBodyDensityMatrices::registerAndWrite"	,
		""	[estimators]
	)

Definition at line 527 of file test_OneBodyDensityMatrices.cpp.

References ProjectData::BATCH, comm, OHMMS::Controller, doc, OneBodyDensityMatricesInput::get_integrator(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), OneBodyDensityMatricesInput::lookup_input_enum_value, MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_diamondC_1x1x1(), node, obdmi, okay, Libxml2Document::parseFromString(), particle_pool, pset_target, InputSection::reverseLookupInputEnumMap(), species_set, spomap, test_project, OneBodyDensityMatricesTests< T >::testRegisterAndWrite(), and wavefunction_pool.

{
  using Input     = testing::ValidOneBodyDensityMatricesInput;
  using MCPWalker = OperatorEstBase::MCPWalker;

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* comm = OHMMS::Controller;

  Libxml2Document doc;
  bool okay = doc.parseFromString(Input::xml[Input::valid::VANILLA]);
  if (!okay)
    throw std::runtime_error("cannot parse OneBodyDensitMatricesInput section");
  xmlNodePtr node = doc.getRoot();
  OneBodyDensityMatricesInput obdmi(node);

  std::string integrator_str =
      InputSection::reverseLookupInputEnumMap(obdmi.get_integrator(), testing::OBDMI::lookup_input_enum_value);
  std::cout << "Test registerAndWrite for: " << integrator_str << '\n';

  auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm);
  auto wavefunction_pool =
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool);
  auto& spomap      = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap();
  auto& pset_target = *(particle_pool.getParticleSet("e"));
  auto& species_set = pset_target.getSpeciesSet();
  OneBodyDensityMatrices obdm(std::move(obdmi), pset_target.getLattice(), species_set, spomap, pset_target);

  testing::OneBodyDensityMatricesTests<QMCTraits::FullPrecRealType> obdmt;
  obdmt.testRegisterAndWrite(obdm);
}

TEST_CASE() [507/537]

qmcplusplus::TEST_CASE	(	"ompBLAS ger"	,
		""	[OMP]
	)

Definition at line 531 of file test_ompBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M           = 137;
  const int N           = 79;
  const int batch_count = 23;

  // Non-batched test
  std::cout << "Testing ger" << std::endl;
  test_ger<float>(M, N);
  test_ger<double>(M, N);
#if defined(QMC_COMPLEX)
  test_ger<std::complex<float>>(N, M);
  test_ger<std::complex<double>>(N, M);
#endif
  // Batched Test
  std::cout << "Testing ger_batched" << std::endl;
  test_ger_batched<float>(M, N, batch_count);
  test_ger_batched<double>(M, N, batch_count);
#if defined(QMC_COMPLEX)
  test_ger_batched<std::complex<float>>(N, M, batch_count);
  test_ger_batched<std::complex<double>>(N, M, batch_count);
#endif
}

TEST_CASE() [508/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO WF1 MO coeff	rotated,
		half angle"	,
		""	[qmcapp]
	)

Definition at line 539 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), coeff_rot_by_point05, coeff_rot_by_point1, OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), ParticleSet::G, TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSet::L, okay, Libxml2Document::parseFromString(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPool(), setupRotationXML(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);

  std::string wf_input = setupRotationXML("0.05", "0.1", coeff_rot_by_point05, coeff_rot_by_point1);

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();

  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-9.26625670653773));

  CHECK(elec->G[0][0] == ValueApprox(-0.2758747113720909));
  CHECK(elec->L[0] == ValueApprox(-0.316459652026054));
  CHECK(elec->L[1] == ValueApprox(-0.6035591598540904));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(2);
  Vector<ValueType> dhpsioverpsi(2);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);


  CHECK(dlogpsi[0] == ValueApprox(7.58753078998516));
  CHECK(dlogpsi[1] == ValueApprox(2.58896036829191));
  CHECK(dhpsioverpsi[0] == ValueApprox(2.59551625714144));
  CHECK(dhpsioverpsi[1] == ValueApprox(1.70071425070404));
}

TEST_CASE() [509/537]

qmcplusplus::TEST_CASE	(	"broadcastCuspInfo"	,
		""	[wavefunction]
	)

Definition at line 551 of file test_soa_cusp_corr.cpp.

References CuspCorrectionParameters::alpha, broadcastCuspInfo(), CuspCorrectionParameters::C, CHECK(), OHMMS::Controller, Communicate::rank(), CuspCorrectionParameters::Rc, CuspCorrectionParameters::redo, REQUIRE(), and CuspCorrectionParameters::sg.

{
  Communicate* c = OHMMS::Controller;
  CuspCorrectionParameters cp;
  int root = 0;
  if (c->rank() == root)
  {
    cp.Rc       = 2.0;
    cp.C        = 3.0;
    cp.sg       = -1.0;
    cp.alpha[0] = 1.1;
    cp.alpha[1] = 1.2;
    cp.alpha[2] = 1.3;
    cp.alpha[3] = 1.4;
    cp.alpha[4] = 1.5;
    cp.redo     = 1;
  }

  broadcastCuspInfo(cp, *c, root);

  CHECK(cp.Rc == Approx(2.0));
  CHECK(cp.C == Approx(3.0));
  CHECK(cp.sg == Approx(-1.0));
  CHECK(cp.alpha[0] == Approx(1.1));
  CHECK(cp.alpha[1] == Approx(1.2));
  CHECK(cp.alpha[2] == Approx(1.3));
  CHECK(cp.alpha[3] == Approx(1.4));
  CHECK(cp.alpha[4] == Approx(1.5));
  REQUIRE(cp.redo == 1);
}

TEST_CASE() [510/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs hcpBe"	,
		""	[wavefunction]
	)

Definition at line 561 of file test_RotatedSPOs.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, ParticleSet::create(), EinsplineSetBuilder::createSPOSetFromXML(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), VariableSet::resetIndex(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), and Vector< T, Alloc >::size().

{
  //until the parameter passing issue gets worked out, we won't do this test, since ostensibly
  //theres a rotation coming from somewhere.
  using RealType = QMCTraits::RealType;
  Communicate* c = OHMMS::Controller;

  ParticleSet::ParticleLayout lattice;
  lattice.R = {4.32747284, 0.00000000, 0.00000000, -2.16373642, 3.74770142,
               0.00000000, 0.00000000, 0.00000000, 6.78114995};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions(*ions_uptr);
  ParticleSet& elec(*elec_uptr);

  ions.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};

  elec.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec.create({1});
  elec.R[0] = {0.0, 0.0, 0.0};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  // Add the attribute save_coefs="yes" to the sposet_builder tag to generate the
  // spline file for use in eval_bspline_spo.py

  const char* particles = R"(<tmp>
<sposet_builder type="bspline" href="hcpBe.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.0" precision="double" gpu="no">
      <sposet type="bspline" name="spo_ud" spindataset="0" size="2"/>
</sposet_builder>
</tmp>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr sposet_builder = xmlFirstElementChild(root);
  xmlNodePtr sposet_ptr     = xmlFirstElementChild(sposet_builder);

  EinsplineSetBuilder einSet(elec, ptcl.getPool(), c, sposet_builder);
  auto spo = einSet.createSPOSetFromXML(sposet_ptr);
  REQUIRE(spo);

  spo->storeParamsBeforeRotation();
  auto rot_spo = std::make_unique<RotatedSPOs>("one_rotated_set", std::move(spo));

  // Sanity check for orbs. Expect 1 electron, 2 orbitals
  const auto orbitalsetsize = rot_spo->getOrbitalSetSize();
  REQUIRE(orbitalsetsize == 2);

  rot_spo->buildOptVariables(elec.R.size());

  SPOSet::ValueMatrix psiM_bare(elec.R.size(), orbitalsetsize);
  SPOSet::GradMatrix dpsiM_bare(elec.R.size(), orbitalsetsize);
  SPOSet::ValueMatrix d2psiM_bare(elec.R.size(), orbitalsetsize);
  rot_spo->evaluate_notranspose(elec, 0, elec.R.size(), psiM_bare, dpsiM_bare, d2psiM_bare);

  // Values generated from eval_bspline_spo.py, the generate_point_values_hcpBe function
  CHECK(std::real(psiM_bare[0][0]) == Approx(0.210221765375514));
  CHECK(std::real(psiM_bare[0][1]) == Approx(-2.984345024542937e-06));

  CHECK(std::real(d2psiM_bare[0][0]) == Approx(5.303848362116568));

  opt_variables_type opt_vars;
  rot_spo->checkInVariablesExclusive(opt_vars);
  opt_vars.resetIndex();
  rot_spo->checkOutVariables(opt_vars);
  rot_spo->resetParametersExclusive(opt_vars);

  using ValueType = QMCTraits::ValueType;
  size_t dim      = IsComplex_t<ValueType>::value ? 2 : 1;
  Vector<ValueType> dlogpsi(dim);
  Vector<ValueType> dhpsioverpsi(dim);
  rot_spo->evaluateDerivatives(elec, opt_vars, dlogpsi, dhpsioverpsi, 0, 1);

  CHECK(std::real(dlogpsi[0]) == Approx(-1.41961753e-05));
#ifndef QMC_COMPLEX
  //This one value is off by 8e-5 (real part) with a 1e-5 imaginary component.  Not sure what's going on.
  //Maybe stretched the "take the real part" assumption past its limit.  Some testing is better than no
  //testing.
  CHECK(std::real(dhpsioverpsi[0]) == Approx(-0.00060853));
#endif

  std::vector<ValueType> params = {0.1};
  rot_spo->apply_rotation(params, false);

  rot_spo->evaluate_notranspose(elec, 0, elec.R.size(), psiM_bare, dpsiM_bare, d2psiM_bare);
  CHECK(std::real(psiM_bare[0][0]) == Approx(0.20917123424337608));
  CHECK(std::real(psiM_bare[0][1]) == Approx(-0.02099012652669549));

  CHECK(std::real(d2psiM_bare[0][0]) == Approx(5.277362065087747));

  dlogpsi[0]      = 0.0;
  dhpsioverpsi[0] = 0.0;

  rot_spo->evaluateDerivatives(elec, opt_vars, dlogpsi, dhpsioverpsi, 0, 1);
  CHECK(std::real(dlogpsi[0]) == Approx(-0.10034901119468914));
  CHECK(std::real(dhpsioverpsi[0]) == Approx(32.96939041498753));
}

TEST_CASE() [511/537]

qmcplusplus::TEST_CASE	(	"TrialWaveFunction_diamondC_2x1x1"	,
		""	[wavefunction]
	)

Definition at line 564 of file test_TrialWaveFunction_diamondC_2x1x1.cpp.

{
  using VT   = QMCTraits::ValueType;
  using FPVT = QMCTraits::QTFull::ValueType;

#if defined(ENABLE_CUDA) && defined(ENABLE_OFFLOAD)
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<CUDA>>")
  {
    using Det = DiracDeterminantBatched<PlatformKind::CUDA, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{false, false});
  }
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<CUDA>>_offload_spo")
  {
    using Det = DiracDeterminantBatched<PlatformKind::CUDA, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{true, false});
  }
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<CUDA>>_offload_jas")
  {
    using Det = DiracDeterminantBatched<PlatformKind::CUDA, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{false, true});
  }
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<CUDA>>_offload_spo_jas")
  {
    using Det = DiracDeterminantBatched<PlatformKind::CUDA, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{true, true});
  }
#endif

  // DiracDeterminantBatched<DelayedUpdateBatched<OMPTarget>>
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<OMPTarget>>")
  {
    using Det = DiracDeterminantBatched<PlatformKind::OMPTARGET, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{false, false});
  }
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<OMPTarget>>_offload_spo")
  {
    using Det = DiracDeterminantBatched<PlatformKind::OMPTARGET, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{true, false});
  }
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<OMPTarget>>_offload_jas")
  {
    using Det = DiracDeterminantBatched<PlatformKind::OMPTARGET, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{false, true});
  }
  SECTION("DiracDeterminantBatched<DelayedUpdateBatched<OMPTarget>>_offload_spo_jas")
  {
    using Det = DiracDeterminantBatched<PlatformKind::OMPTARGET, VT, FPVT>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{true, true});
  }

  // DiracDeterminant<DelayedUpdate>
  SECTION("DiracDeterminant<DelayedUpdate>")
  {
    using Det = DiracDeterminant<DelayedUpdate<VT, FPVT>>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{false, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{false, false});
  }
  SECTION("DiracDeterminant<DelayedUpdate>_offload_spo")
  {
    using Det = DiracDeterminant<DelayedUpdate<VT, FPVT>>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{true, false});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{true, false});
  }
  SECTION("DiracDeterminant<DelayedUpdate>_offload_Jas")
  {
    using Det = DiracDeterminant<DelayedUpdate<VT, FPVT>>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{false, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{false, true});
  }
  SECTION("DiracDeterminant<DelayedUpdate>_offload_spo_jas")
  {
    using Det = DiracDeterminant<DelayedUpdate<VT, FPVT>>;
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(1, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, float_tag>(2, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(1, OffloadSwitches{true, true});
    testTrialWaveFunction_diamondC_2x1x1<Det, double_tag>(2, OffloadSwitches{true, true});
  }
}

TEST_CASE() [512/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital GTO Ne"	,
		""	[wavefunction]
	)

Definition at line 589 of file test_MO.cpp.

References test_Ne().

{ test_Ne(false); }

TEST_CASE() [513/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital Numerical Ne"	,
		""	[wavefunction]
	)

Definition at line 591 of file test_MO.cpp.

References test_Ne().

{ test_Ne(true); }

TEST_CASE() [514/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital HCN"	,
		""	[wavefunction]
	)

Definition at line 593 of file test_MO.cpp.

{}

TEST_CASE() [515/537]

qmcplusplus::TEST_CASE	(	"InputSection::Delegate"	,
		""	[estimators]
	)

Definition at line 595 of file test_InputSection.cpp.

References CHECK(), doc, DelegatingInput::get(), Libxml2Document::getRoot(), DelegatingInput::has(), okay, Libxml2Document::parseFromString(), and REQUIRE().

{
  std::string_view xml = R"XML(
<delegatetest name="alice" full="no">
  <parameter name="label"   >  relative  </parameter>
  <parameter name="count"   >  15        </parameter>
  <AnotherInput name="ainput"> XQ 10 20 10 </AnotherInput>
</delegatetest>
)XML";

  Libxml2Document doc;
  bool okay = doc.parseFromString(xml);
  REQUIRE(okay);
  xmlNodePtr cur = doc.getRoot();

  DelegatingInput dti(cur);

  CHECK(dti.has("ainput"));
  AnotherInput ai(dti.get<AnotherInput>("ainput"));
  std::vector<std::string_view> ref_tokens{"XQ", "10", "20", "10"};
  CHECK(ai.getTokens() == ref_tokens);


  std::string_view xml_duplicate_delegate_name = R"XML(
<test name="alice" full="no">
  <parameter name="label"   >  relative  </parameter>
  <parameter name="count"   >  15        </parameter>
  <AnotherInput name="ainput"> XQ 10 20 10 </AnotherInput>
  <AnotherInput name="ainput"> XQ 10 20 10 </AnotherInput>
</test>
)XML";

  okay = doc.parseFromString(xml_duplicate_delegate_name);
  REQUIRE(okay);
  cur = doc.getRoot();

  CHECK_THROWS_AS(dti = DelegatingInput(cur), UniformCommunicateError);
}

TEST_CASE() [516/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO rotation consistency"	,
		""	[qmcapp]
	)

Definition at line 596 of file test_RotatedSPOs_LCAO.cpp.

References RotatedSPOs::apply_rotation(), RotatedSPOs::applyDeltaRotation(), ProjectData::BATCH, LCAOrbitalSet::C, CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), OHMMS::Controller, doc, TrialWaveFunction::getOrbitals(), SlaterDet::getPhi(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), okay, Libxml2Document::parseFromString(), RotatedSPOs::Phi_, REQUIRE(), CheckMatrixResult::result, CheckMatrixResult::result_message, setupParticleSetPool(), and test_project.

{
  using RealType    = QMCTraits::RealType;
  using ValueType   = QMCTraits::ValueType;
  using ValueMatrix = SPOSet::ValueMatrix;

  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);
  REQUIRE(wp.empty() == true);

  // Only care that this wavefunction has 3 SPOs and a 3x3 coefficient matrix
  const char* wf_input = R"(<wavefunction target='e'>

     <sposet_collection type="MolecularOrbital">
      <!-- Use a single Slater Type Orbital (STO) for the basis. Cusp condition is correct. -->
      <basisset keyword="STO" transform="no">
        <atomicBasisSet type="STO" elementType="He" normalized="no">
          <basisGroup rid="R0" l="0" m="0" type="Slater">
             <radfunc n="1" exponent="2.0"/>
          </basisGroup>
          <basisGroup rid="R1" l="0" m="0" type="Slater">
             <radfunc n="2" exponent="1.0"/>
          </basisGroup>
          <basisGroup rid="R2" l="0" m="0" type="Slater">
             <radfunc n="3" exponent="1.0"/>
          </basisGroup>
        </atomicBasisSet>
      </basisset>
      <rotated_sposet name="rot-spo-up">
        <sposet basisset="LCAOBSet" name="spo-up">
          <coefficient id="updetC" type="Array" size="3">
            1.0 0.0 0.0
            0.0 1.0 0.0
            0.0 0.0 1.0
          </coefficient>
        </sposet>
      </rotated_sposet>
      <rotated_sposet name="rot-spo-down">
        <sposet basisset="LCAOBSet" name="spo-down">
          <coefficient id="updetC" type="Array" size="3">
            1.0 0.0 0.0
            0.0 1.0 0.0
            0.0 0.0 1.0
          </coefficient>
        </sposet>
      </rotated_sposet>
    </sposet_collection>
    <determinantset type="MO" key="STO" transform="no" source="ion0">
      <slaterdeterminant>
        <determinant id="rot-spo-up"/>
        <determinant id="rot-spo-down"/>
      </slaterdeterminant>
    </determinantset>
   </wavefunction>)";

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  // Type should be pointer to SlaterDet
  auto orb1       = psi->getOrbitals()[0].get();
  SlaterDet* sdet = dynamic_cast<SlaterDet*>(orb1);
  REQUIRE(sdet != nullptr);

  // Use the SPOs from different spins to separately track rotation applied using the stored coefficients
  // versus the regular coefficients.
  // The coefficient matrices should match after the same rotations are applied to each.
  SPOSetPtr spoptr     = sdet->getPhi(0);
  RotatedSPOs* rot_spo = dynamic_cast<RotatedSPOs*>(spoptr);
  REQUIRE(rot_spo != nullptr);

  SPOSetPtr spoptr1           = sdet->getPhi(1);
  RotatedSPOs* global_rot_spo = dynamic_cast<RotatedSPOs*>(spoptr1);
  REQUIRE(global_rot_spo != nullptr);

  std::vector<RealType> params1 = {0.1, 0.2};

  // Apply against the existing coefficients
  rot_spo->apply_rotation(params1, false);

  // Apply against the stored coefficients
  global_rot_spo->apply_rotation(params1, true);

  // Value after first rotation, computed from gen_matrix_ops.py
  // clang-format off
  std::vector<ValueType> rot_data0 =
        {  0.975103993210479,   0.0991687475215628,  0.198337495043126,
          -0.0991687475215628,  0.995020798642096,  -0.00995840271580824,
          -0.198337495043126,  -0.00995840271580824, 0.980083194568384 };
  // clang-format on

  ValueMatrix new_rot_m0(rot_data0.data(), 3, 3);

  LCAOrbitalSet* lcao1       = dynamic_cast<LCAOrbitalSet*>(rot_spo->Phi_.get());
  LCAOrbitalSet* lcao_global = dynamic_cast<LCAOrbitalSet*>(global_rot_spo->Phi_.get());

  CheckMatrixResult check_matrix_result = checkMatrix(*lcao1->C, *lcao_global->C, true);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  CheckMatrixResult check_matrix_result0 = checkMatrix(*lcao_global->C, new_rot_m0, true);
  CHECKED_ELSE(check_matrix_result0.result) { FAIL(check_matrix_result0.result_message); }

  std::vector<RealType> old_params = {0.0, 0.0, 0.0};
  std::vector<RealType> new_params(3);
  global_rot_spo->applyDeltaRotation(params1, old_params, new_params);

  std::vector<RealType> params2 = {0.3, 0.15};
  rot_spo->apply_rotation(params2, false);

  std::vector<RealType> new_params2(3);
  global_rot_spo->applyDeltaRotation(params2, new_params, new_params2);
  CheckMatrixResult check_matrix_result2 = checkMatrix(*lcao1->C, *lcao_global->C, true);
  CHECKED_ELSE(check_matrix_result2.result) { FAIL(check_matrix_result2.result_message); }

  // Value after two rotations, computed from gen_matrix_ops.py
  // clang-format off
  std::vector<ValueType> rot_data3 =
    {  0.862374825309137,  0.38511734273482,   0.328624851461217,
      -0.377403929117215,  0.921689108007811, -0.0897522281988318,
      -0.337455085840952, -0.046624248032951,  0.940186281826872 };
  // clang-format on

  ValueMatrix new_rot_m3(rot_data3.data(), 3, 3);

  CheckMatrixResult check_matrix_result3 = checkMatrix(*lcao1->C, new_rot_m3, true);
  CHECKED_ELSE(check_matrix_result3.result) { FAIL(check_matrix_result3.result_message); }

  // Need to flip the sign on the first two entries to match the output from gen_matrix_ops.py
  std::vector<ValueType> expected_param = {0.3998099017676912, 0.34924318065960236, -0.02261313113492491};
  for (int i = 0; i < expected_param.size(); i++)
    CHECK(new_params2[i] == Approx(expected_param[i]));
}

TEST_CASE() [517/537]

qmcplusplus::TEST_CASE	(	"Eloc_Derivatives:multislater_wj"	,
		""	[hamiltonian]
	)

Definition at line 639 of file test_ion_derivs.cpp.

References app_log(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, convertToReal(), create_CN_Hamiltonian(), create_CN_particlesets(), qmcplusplus::Units::charge::e, TrialWaveFunction::evalGradSource(), QMCHamiltonian::evaluateDeterministic(), TrialWaveFunction::evaluateLog(), QMCHamiltonian::getObservable(), QMCHamiltonian::getObservableName(), Libxml2Document::getRoot(), ham, Libxml2Document::parse(), REQUIRE(), Vector< T, Alloc >::resize(), and QMCHamiltonian::sizeOfObservables().

                           :multislater_wj", "[hamiltonian]")
{
  app_log() << "====Ion Derivative Test: Multislater+Jastrow====\n";
  using RealType = QMCTraits::RealType;

  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);

  create_CN_particlesets(elec, ions);

  int Nions = ions.getTotalNum();
  int Nelec = elec.getTotalNum();

  HamiltonianFactory::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(elec_ptr));
  particle_set_map.emplace("ion0", std::move(ions_ptr));

  WaveFunctionFactory wff(elec, particle_set_map, c);

  Libxml2Document wfdoc;
  bool wfokay = wfdoc.parse("cn.msd-wfj.xml");
  REQUIRE(wfokay);

  RuntimeOptions runtime_options;
  xmlNodePtr wfroot = wfdoc.getRoot();
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", wff.buildTWF(wfroot, runtime_options));

  TrialWaveFunction* psi = psi_map["psi0"].get();
  REQUIRE(psi != nullptr);

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  //Output of WFTester Eloc test for this ion/electron configuration.
  //Logpsi: (-8.693299948465634586e+00,0.000000000000000000e+00)
  //HamTest   Total -1.752111246795173116e+01
  //HamTest Kinetic 9.187721666379577101e+00
  //HamTest ElecElec 1.901556057075800865e+01
  //HamTest IonIon 9.621404531608845900e+00
  //HamTest LocalECP -6.783942829945100073e+01
  //HamTest NonLocalECP 1.249362906275283969e+01


  RealType logpsi = psi->evaluateLog(elec);
  CHECK(logpsi == Approx(-8.69329994846e+00));

  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);

  RealType eloc = ham.evaluateDeterministic(elec);
  enum observ_id
  {
    KINETIC = 0,
    LOCALECP,
    NONLOCALECP,
    ELECELEC,
    IONION
  };
  CHECK(eloc == Approx(-1.75211124679e+01));
  CHECK(ham.getObservable(ELECELEC) == Approx(1.90155605707e+01));
  CHECK(ham.getObservable(IONION) == Approx(9.62140453161e+00));
  CHECK(ham.getObservable(LOCALECP) == Approx(-6.78394282995e+01));
  CHECK(ham.getObservable(KINETIC) == Approx(9.18772166638e+00));
  CHECK(ham.getObservable(NONLOCALECP) == Approx(1.24936290628e+01));

  for (int i = 0; i < ham.sizeOfObservables(); i++)
    app_log() << "  HamTest " << ham.getObservableName(i) << " " << ham.getObservable(i) << std::endl;

  //Now for the derivative tests
  ParticleSet::ParticleGradient wfgradraw;
  ParticleSet::ParticlePos hf_term;
  ParticleSet::ParticlePos pulay_term;
  ParticleSet::ParticlePos wf_grad;

  wfgradraw.resize(Nions);
  wf_grad.resize(Nions);
  hf_term.resize(Nions);
  pulay_term.resize(Nions);

  wfgradraw[0] = psi->evalGradSource(elec, ions, 0); //On the C atom.
  wfgradraw[1] = psi->evalGradSource(elec, ions, 1); //On the N atom.

  convertToReal(wfgradraw[0], wf_grad[0]);
  convertToReal(wfgradraw[1], wf_grad[1]);

  //This is not implemented yet.  Uncomment to perform check after implementation.
  //Reference from finite differences on this configuration.
  /*  CHECK( wf_grad[0][0] == Approx(-1.7052805961093040));
  CHECK( wf_grad[0][1] == Approx( 2.8914116872336133)); 
  CHECK( wf_grad[0][2] == Approx( 7.3963610874194776)); 
  CHECK( wf_grad[1][0] == Approx( 2.0450537814298286)); 
  CHECK( wf_grad[1][1] == Approx( 0.0742023428479399));
  CHECK( wf_grad[1][2] == Approx(-1.6411356565271260)); */

  //This is not implemented yet.  Uncomment to perform check after implementation.
  //Kinetic Force
  /*  hf_term=0.0;
  pulay_term=0.0;
  (ham.getHamiltonian(KINETIC))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
#if defined(MIXED_PRECISION)
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx(  4.1783687883878429).epsilon(1e-4));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 32.2193450745800192).epsilon(1e-4));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(102.0214857307521896).epsilon(1e-4));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx(  4.5063296809644271).epsilon(1e-4));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -2.3360060461996568).epsilon(1e-4));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(  2.9502526588842666).epsilon(1e-4));
#else
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx(  4.1783687883878429));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx( 32.2193450745800192));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(102.0214857307521896));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx(  4.5063296809644271));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -2.3360060461996568));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx(  2.9502526588842666)); 
#endif */
  //This is not implemented yet.  Uncomment to perform check after implementation.
  //NLPP Force
  /*  hf_term=0.0;
  pulay_term=0.0;
  double val=(ham.getHamiltonian(NONLOCALECP))->evaluateWithIonDerivsDeterministic(elec, ions, *psi, hf_term, pulay_term);
#if defined(MIXED_PRECISION)
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 21.6829856774403140).epsilon(2e-4));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-43.4432406419382673).epsilon(2e-4));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-80.1356331911584618).epsilon(2e-4));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx(  0.9915030925178313).epsilon(2e-4));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -0.6012127592214256).epsilon(2e-4));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( -2.7937129314814508).epsilon(2e-4));
#else
  CHECK( hf_term[0][0]+pulay_term[0][0] == Approx( 21.6829856774403140));
  CHECK( hf_term[0][1]+pulay_term[0][1] == Approx(-43.4432406419382673));
  CHECK( hf_term[0][2]+pulay_term[0][2] == Approx(-80.1356331911584618));
  CHECK( hf_term[1][0]+pulay_term[1][0] == Approx(  0.9915030925178313));
  CHECK( hf_term[1][1]+pulay_term[1][1] == Approx( -0.6012127592214256));
  CHECK( hf_term[1][2]+pulay_term[1][2] == Approx( -2.7937129314814508)); 
#endif */
}

TEST_CASE() [518/537]

qmcplusplus::TEST_CASE	(	"distance_pbc_z batched APIs"	,
		""	[distance_table][xml]
	)

Definition at line 658 of file test_distance_table.cpp.

References DC_POS, DC_POS_OFFLOAD, test_distance_fcc_pbc_z_batched_APIs(), and test_distance_pbc_z_batched_APIs().

{
  test_distance_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS);
  test_distance_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS_OFFLOAD);
  test_distance_fcc_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS);
  test_distance_fcc_pbc_z_batched_APIs(DynamicCoordinateKind::DC_POS_OFFLOAD);
}

TEST_CASE() [519/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs construct delta matrix"	,
		""	[wavefunction]
	)

Definition at line 674 of file test_RotatedSPOs.cpp.

References CHECK(), CHECKED_ELSE(), checkMatrix(), RotatedSPOs::constructDeltaRotation(), RotatedSPOs::createRotationIndices(), and RotatedSPOs::createRotationIndicesFull().

{
  using ValueType   = SPOSet::ValueType;
  using ValueMatrix = SPOSet::ValueMatrix;

  int nel = 2;
  int nmo = 4;
  RotatedSPOs::RotationIndices rot_ind;
  RotatedSPOs::createRotationIndices(nel, nmo, rot_ind);
  RotatedSPOs::RotationIndices full_rot_ind;
  RotatedSPOs::createRotationIndicesFull(nel, nmo, full_rot_ind);
  // rot_ind size is 4 and full rot_ind size is 6

  ValueMatrix rot_m4(nmo, nmo);
  rot_m4 = ValueType(0);

  // When comparing with gen_matrix_ops.py, be aware of the order of indices
  // in full_rot
  // rot_ind is (0,2) (0,3) (1,2) (1,3)
  // full_rot_ind is (0,2) (0,3) (1,2) (1,3) (0,1) (2,3)
  // The extra indices go at the back
  std::vector<ValueType> old_params   = {1.5, 0.2, -0.15, 0.03, -1.1, 0.05};
  std::vector<ValueType> delta_params = {0.1, 0.3, 0.2, -0.1};
  std::vector<ValueType> new_params(6);

  RotatedSPOs::constructDeltaRotation(delta_params, old_params, rot_ind, full_rot_ind, new_params, rot_m4);

  // clang-format off
  std::vector<ValueType> rot_data4 =
    { -0.371126931484737,  0.491586564957393,   -0.784780958819798,   0.0687480658200083,
      -0.373372784561548,  0.66111547793048,     0.610450337985578,   0.225542620014052,
       0.751270334458895,  0.566737323353515,   -0.0297901110611425, -0.336918744155143,
       0.398058348785074,  0.00881931472604944, -0.102867783149713,   0.911531672428406 };
  // clang-format on

  ValueMatrix new_rot_m4(rot_data4.data(), 4, 4);

  CheckMatrixResult check_matrix_result4 = checkMatrix(rot_m4, new_rot_m4, true);
  CHECKED_ELSE(check_matrix_result4.result) { FAIL(check_matrix_result4.result_message); }

  // Reminder: Ordering!
  std::vector<ValueType> expected_new_param = {1.6813965019790489,   0.3623564254653294,  -0.05486544454559908,
                                               -0.20574472941408453, -0.9542513302873077, 0.27497788909911774};
  for (int i = 0; i < new_params.size(); i++)
    CHECK(new_params[i] == ValueApprox(expected_new_param[i]));


  // Rotated back to original position

  std::vector<ValueType> new_params2(6);
  std::vector<ValueType> reverse_delta_params = {-0.1, -0.3, -0.2, 0.1};
  RotatedSPOs::constructDeltaRotation(reverse_delta_params, new_params, rot_ind, full_rot_ind, new_params2, rot_m4);
  for (int i = 0; i < new_params2.size(); i++)
    CHECK(new_params2[i] == ValueApprox(old_params[i]));
}

TEST_CASE() [520/537]

qmcplusplus::TEST_CASE	(	"distance_pbc_z batched APIs ee NEED_TEMP_DATA_ON_HOST"	,
		""	[distance_table][xml]
	)

Definition at line 728 of file test_distance_table.cpp.

References DC_POS, DC_POS_OFFLOAD, and test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST().

{
  test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(DynamicCoordinateKind::DC_POS);
  test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(DynamicCoordinateKind::DC_POS_OFFLOAD);
}

TEST_CASE() [521/537]

qmcplusplus::TEST_CASE	(	"test_distance_pbc_diamond"	,
		""	[distance_table][xml]
	)

Definition at line 734 of file test_distance_table.cpp.

References OHMMS::Controller, and MinimalParticlePool::make_diamondC_1x1x1().

{
  auto pset_pool = MinimalParticlePool::make_diamondC_1x1x1(OHMMS::Controller);

  auto& ions  = *pset_pool.getParticleSet("ion");
  auto& elecs = *pset_pool.getParticleSet("e");

  ions.addTable(ions);
  ions.update();
  elecs.addTable(ions);
  elecs.addTable(elecs);
  elecs.update();
}

TEST_CASE() [522/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs read and write parameters"	,
		""	[wavefunction]
	)

Definition at line 738 of file test_RotatedSPOs.cpp.

References RotatedSPOs::buildOptVariables(), CHECK(), RotatedSPOs::checkInVariablesExclusive(), qmcplusplus::testing::getMyVars(), qmcplusplus::testing::getMyVarsFull(), VariableSet::readFromHDF(), RotatedSPOs::readVariationalParameters(), RotatedSPOs::resetParametersExclusive(), VariableSet::size(), VariableSet::writeToHDF(), and RotatedSPOs::writeVariationalParameters().

{
  //There is an issue with the real<->complex parameter parsing to h5 in QMC_COMPLEX.
  //This needs to be fixed in a future PR.
  auto fake_spo = std::make_unique<FakeSPO>();
  fake_spo->setOrbitalSetSize(4);
  RotatedSPOs rot("fake_rot", std::move(fake_spo));
  int nel = 2;
  rot.buildOptVariables(nel);

  std::vector<SPOSet::ValueType> vs_values{0.1, 0.15, 0.2, 0.25};

  optimize::VariableSet vs;
  rot.checkInVariablesExclusive(vs);
  auto* vs_values_data_real = (SPOSet::RealType*)vs_values.data();
  for (size_t i = 0; i < vs.size(); i++)
    vs[i] = vs_values_data_real[i];
  rot.resetParametersExclusive(vs);

  {
    hdf_archive hout;
    vs.writeToHDF("rot_vp.h5", hout);

    rot.writeVariationalParameters(hout);
  }

  auto fake_spo2 = std::make_unique<FakeSPO>();
  fake_spo2->setOrbitalSetSize(4);

  RotatedSPOs rot2("fake_rot", std::move(fake_spo2));
  rot2.buildOptVariables(nel);

  optimize::VariableSet vs2;
  rot2.checkInVariablesExclusive(vs2);

  hdf_archive hin;
  vs2.readFromHDF("rot_vp.h5", hin);
  rot2.readVariationalParameters(hin);

  opt_variables_type& var = testing::getMyVars(rot2);
  for (size_t i = 0; i < vs.size(); i++)
    CHECK(var[i] == Approx(vs[i]));

  //add extra parameters for full set
  vs_values.push_back(0.0);
  vs_values.push_back(0.0);
  std::vector<SPOSet::ValueType>& full_var = testing::getMyVarsFull(rot2);
  for (size_t i = 0; i < full_var.size(); i++)
    CHECK(full_var[i] == ValueApprox(vs_values[i]));
}

TEST_CASE() [523/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO Be single determinant"	,
		""	[qmcapp]
	)

Definition at line 745 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), okay, Libxml2Document::parse(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPoolBe(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPoolBe(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);

  Libxml2Document doc;
  bool okay = doc.parse("rot_Be_STO.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  wp.put(xmlFirstElementChild(root));


  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();


  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-17.768474132175342));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(10);
  Vector<ValueType> dhpsioverpsi(10);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);

  CHECK(dlogpsi[0] == ValueApprox(0.24797938203759148));
  CHECK(dlogpsi[1] == ValueApprox(0.41454059122930453));
  CHECK(dlogpsi[2] == ValueApprox(0.7539626161586822));
  CHECK(dlogpsi[3] == ValueApprox(3.13489394217799));
  CHECK(dlogpsi[4] == ValueApprox(8.47176722646749));
  CHECK(dlogpsi[5] == ValueApprox(-0.48182453464906033));
  CHECK(dlogpsi[6] == ValueApprox(2.269206401396164));
  CHECK(dlogpsi[7] == ValueApprox(-1.883221269688377));
  CHECK(dlogpsi[8] == ValueApprox(-19.450964163527598));
  CHECK(dlogpsi[9] == ValueApprox(-47.28198556252034));

  CHECK(dhpsioverpsi[0] == ValueApprox(0.3662586398420111));
  CHECK(dhpsioverpsi[1] == ValueApprox(-5.544323554018982));
  CHECK(dhpsioverpsi[2] == ValueApprox(-0.7790656028274846));
  CHECK(dhpsioverpsi[3] == ValueApprox(24.930187483208087));
  CHECK(dhpsioverpsi[4] == ValueApprox(71.30301022344871));
  CHECK(dhpsioverpsi[5] == ValueApprox(-1.1614358798793771));
  CHECK(dhpsioverpsi[6] == ValueApprox(17.678711245652913));
  CHECK(dhpsioverpsi[7] == ValueApprox(2.491238469662668));
  CHECK(dhpsioverpsi[8] == ValueApprox(-79.37464297365679));
  CHECK(dhpsioverpsi[9] == ValueApprox(-227.0976672502695));
}

TEST_CASE() [524/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital GTO spinor"	,
		""	[wavefunction]
	)

Definition at line 764 of file test_MO_spinor.cpp.

References test_lcao_spinor().

{ test_lcao_spinor(); }

TEST_CASE() [525/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital GTO spinor with excited"	,
		""	[wavefunction]
	)

Definition at line 765 of file test_MO_spinor.cpp.

References test_lcao_spinor_excited().

{ test_lcao_spinor_excited(); }

TEST_CASE() [526/537]

qmcplusplus::TEST_CASE	(	"spinor ion derivatives for molecule"	,
		""	[wavefunction]
	)

Definition at line 766 of file test_MO_spinor.cpp.

References test_lcao_spinor_ion_derivs().

{ test_lcao_spinor_ion_derivs(); }

TEST_CASE() [527/537]

qmcplusplus::TEST_CASE	(	"Eloc_Derivatives:proto_sd_noj"	,
		""	[hamiltonian]
	)

Definition at line 778 of file test_ion_derivs.cpp.

References app_log(), B(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, convertToReal(), create_CN_Hamiltonian(), create_CN_particlesets(), qmcplusplus::Units::charge::e, OperatorBase::evaluateOneBodyOpMatrix(), OperatorBase::evaluateOneBodyOpMatrixForceDeriv(), QMCHamiltonian::getHamiltonian(), Libxml2Document::getRoot(), ham, TrialWaveFunction::initializeTWFFastDerivWrapper(), OHMMS_DIM, okay, Libxml2Document::parse(), REQUIRE(), and twf.

                           :proto_sd_noj", "[hamiltonian]")
{
  app_log() << "========================================================================================\n";
  app_log() << "========================================================================================\n";
  app_log() << "====================Ion Derivative Test:  Prototype Single Slater+ No Jastrow===========\n";
  app_log() << "========================================================================================\n";
  app_log() << "========================================================================================\n";
  using RealType  = QMCTraits::RealType;
  using ValueType = QMCTraits::ValueType;

  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);

  //Build a CN test molecule.
  create_CN_particlesets(elec, ions);
  //////////////////////////////////
  /////////////////////////////////
  //Incantation to read and build a TWF from cn.wfnoj//
  Libxml2Document doc2;
  bool okay = doc2.parse("cn.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root2 = doc2.getRoot();

  WaveFunctionComponentBuilder::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(elec_ptr));
  particle_set_map.emplace("ion0", std::move(ions_ptr));

  RuntimeOptions runtime_options;
  WaveFunctionFactory wff(elec, particle_set_map, c);
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", wff.buildTWF(root2, runtime_options));

  TrialWaveFunction* psi = psi_map["psi0"].get();
  REQUIRE(psi != nullptr);
  //end incantation

  TWFFastDerivWrapper twf;

  psi->initializeTWFFastDerivWrapper(elec, twf);
  SPOSet::ValueVector values;
  SPOSet::GradVector dpsi;
  SPOSet::ValueVector d2psi;
  values.resize(9);
  dpsi.resize(9);
  d2psi.resize(9);

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);

  //Enum to give human readable indexing into QMCHamiltonian.
  enum observ_id
  {
    KINETIC = 0,
    LOCALECP,
    NONLOCALECP,
    ELECELEC,
    IONION
  };

  using ValueMatrix = SPOSet::ValueMatrix;

  //This builds and initializes all the auxiliary matrices needed to do fast derivative evaluation.
  //These matrices are not necessarily square to accomodate orb opt and multidets.

  ValueMatrix upmat; //Up slater matrix.
  ValueMatrix dnmat; //Down slater matrix.
  int Nup  = 5;      //These are hard coded until the interface calls get implemented/cleaned up.
  int Ndn  = 4;
  int Norb = 14;
  upmat.resize(Nup, Norb);
  dnmat.resize(Ndn, Norb);

  //The first two lines consist of vectors of matrices.  The vector index corresponds to the species ID.
  //For example, matlist[0] will be the slater matrix for up electrons, matlist[1] will be for down electrons.
  std::vector<ValueMatrix> matlist; //Vector of slater matrices.
  std::vector<ValueMatrix> B, X;    //Vector of B matrix, and auxiliary X matrix.

  //The first index corresponds to the x,y,z force derivative.  Current interface assumes that the ion index is fixed,
  // so these vectors of vectors of matrices store the derivatives of the M and B matrices.
  // dB[0][0] is the x component of the iat force derivative of the up B matrix, dB[0][1] is for the down B matrix.

  std::vector<std::vector<ValueMatrix>> dM; //Derivative of slater matrix.
  std::vector<std::vector<ValueMatrix>> dB; //Derivative of B matrices.
  matlist.push_back(upmat);
  matlist.push_back(dnmat);

  dM.push_back(matlist);
  dM.push_back(matlist);
  dM.push_back(matlist);

  dB.push_back(matlist);
  dB.push_back(matlist);
  dB.push_back(matlist);

  B.push_back(upmat);
  B.push_back(dnmat);

  X.push_back(upmat);
  X.push_back(dnmat);

  twf.getM(elec, matlist);

  OperatorBase* kinop = ham.getHamiltonian(KINETIC);

  kinop->evaluateOneBodyOpMatrix(elec, twf, B);


  std::vector<ValueMatrix> minv;
  std::vector<ValueMatrix> B_gs, M_gs; //We are creating B and M matrices for assumed ground-state occupations.
                                       //These are N_s x N_s square matrices (N_s is number of particles for species s).
  B_gs.push_back(upmat);
  B_gs.push_back(dnmat);
  M_gs.push_back(upmat);
  M_gs.push_back(dnmat);
  minv.push_back(upmat);
  minv.push_back(dnmat);


  //  twf.getM(elec, matlist);
  std::vector<std::vector<ValueMatrix>> dB_gs;
  std::vector<std::vector<ValueMatrix>> dM_gs;
  std::vector<ValueMatrix> tmp_gs;
  twf.getGSMatrices(B, B_gs);
  twf.getGSMatrices(matlist, M_gs);
  twf.invertMatrices(M_gs, minv);
  twf.buildX(minv, B_gs, X);
  for (int id = 0; id < matlist.size(); id++)
  {
    //    int ptclnum = twf.numParticles(id);
    int ptclnum = (id == 0 ? Nup : Ndn); //hard coded until twf interface comes online.
    ValueMatrix gs_m;
    gs_m.resize(ptclnum, ptclnum);
    tmp_gs.push_back(gs_m);
  }


  dB_gs.push_back(tmp_gs);
  dB_gs.push_back(tmp_gs);
  dB_gs.push_back(tmp_gs);

  dM_gs.push_back(tmp_gs);
  dM_gs.push_back(tmp_gs);
  dM_gs.push_back(tmp_gs);

  //Finally, we have all the data structures with the right dimensions.  Continue.

  ParticleSet::ParticleGradient fkin_complex(ions.getTotalNum());
  ParticleSet::ParticlePos fkin(ions.getTotalNum());


  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
  {
    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.wipeMatrices(dB[idim]);
      twf.wipeMatrices(dM[idim]);
    }

    twf.getIonGradM(elec, ions, ionid, dM);
    kinop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);

    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.getGSMatrices(dB[idim], dB_gs[idim]);
      twf.getGSMatrices(dM[idim], dM_gs[idim]);
      fkin_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
    }
    convertToReal(fkin_complex[ionid], fkin[ionid]);
  }


  ValueType keval = 0.0;
  RealType keobs  = 0.0;
  keval           = twf.trAB(minv, B_gs);
  convertToReal(keval, keobs);
  CHECK(keobs == Approx(9.1821937928e+00));
#if defined(MIXED_PRECISION)
  CHECK(fkin[0][0] == Approx(1.0852823603357820).epsilon(1e-4));
  CHECK(fkin[0][1] == Approx(24.2154119471038562).epsilon(1e-4));
  CHECK(fkin[0][2] == Approx(111.8849364775797852).epsilon(1e-4));
  CHECK(fkin[1][0] == Approx(2.1572063443997536).epsilon(1e-4));
  CHECK(fkin[1][1] == Approx(-3.3743242489947529).epsilon(1e-4));
  CHECK(fkin[1][2] == Approx(7.5625192454964454).epsilon(1e-4));
#else
  CHECK(fkin[0][0] == Approx(1.0852823603357820));
  CHECK(fkin[0][1] == Approx(24.2154119471038562));
  CHECK(fkin[0][2] == Approx(111.8849364775797852));
  CHECK(fkin[1][0] == Approx(2.1572063443997536));
  CHECK(fkin[1][1] == Approx(-3.3743242489947529));
  CHECK(fkin[1][2] == Approx(7.5625192454964454));
#endif

  app_log() << " KEVal = " << keval << std::endl;

  app_log() << " Now evaluating nonlocalecp\n";
  OperatorBase* nlppop = ham.getHamiltonian(NONLOCALECP);
  app_log() << "nlppop = " << nlppop << std::endl;
  app_log() << "  Evaluated.  Calling evaluteOneBodyOpMatrix\n";


  twf.wipeMatrices(B);
  twf.wipeMatrices(B_gs);
  twf.wipeMatrices(X);
  nlppop->evaluateOneBodyOpMatrix(elec, twf, B);
  twf.getGSMatrices(B, B_gs);
  twf.buildX(minv, B_gs, X);

  ValueType nlpp    = 0.0;
  RealType nlpp_obs = 0.0;
  nlpp              = twf.trAB(minv, B_gs);
  convertToReal(nlpp, nlpp_obs);

  app_log() << "NLPP = " << nlpp << std::endl;

  CHECK(nlpp_obs == Approx(1.3849558361e+01));

  ParticleSet::ParticleGradient fnlpp_complex(ions.getTotalNum());
  ParticleSet::ParticlePos fnlpp(ions.getTotalNum());
  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
  {
    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.wipeMatrices(dB[idim]);
      twf.wipeMatrices(dM[idim]);
    }

    twf.getIonGradM(elec, ions, ionid, dM);
    nlppop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);

    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.getGSMatrices(dB[idim], dB_gs[idim]);
      twf.getGSMatrices(dM[idim], dM_gs[idim]);
      fnlpp_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
    }
    convertToReal(fnlpp_complex[ionid], fnlpp[ionid]);
  }

#if defined(MIXED_PRECISION)
  CHECK(fnlpp[0][0] == Approx(24.2239540340527491).epsilon(2e-4));
  CHECK(fnlpp[0][1] == Approx(-41.9981344310649263).epsilon(2e-4));
  CHECK(fnlpp[0][2] == Approx(-98.9123955744908159).epsilon(2e-4));
  CHECK(fnlpp[1][0] == Approx(2.5105943834091704).epsilon(2e-4));
  CHECK(fnlpp[1][1] == Approx(1.1345766918857692).epsilon(2e-4));
  CHECK(fnlpp[1][2] == Approx(-5.2293234395150989).epsilon(2e-4));
#else
  CHECK(fnlpp[0][0] == Approx(24.2239540340527491));
  CHECK(fnlpp[0][1] == Approx(-41.9981344310649263));
  CHECK(fnlpp[0][2] == Approx(-98.9123955744908159));
  CHECK(fnlpp[1][0] == Approx(2.5105943834091704));
  CHECK(fnlpp[1][1] == Approx(1.1345766918857692));
  CHECK(fnlpp[1][2] == Approx(-5.2293234395150989));
#endif
}

TEST_CASE() [528/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs read and write parameters history"	,
		""	[wavefunction]
	)

Definition at line 790 of file test_RotatedSPOs.cpp.

References RotatedSPOs::buildOptVariables(), CHECK(), RotatedSPOs::checkInVariablesExclusive(), qmcplusplus::testing::getHistoryParams(), qmcplusplus::testing::getMyVars(), VariableSet::readFromHDF(), RotatedSPOs::readVariationalParameters(), REQUIRE(), RotatedSPOs::resetParametersExclusive(), RotatedSPOs::set_use_global_rotation(), VariableSet::size(), VariableSet::writeToHDF(), and RotatedSPOs::writeVariationalParameters().

{
  //Problem with h5 parameter parsing for complex build.  To be fixed in future PR.
  auto fake_spo = std::make_unique<FakeSPO>();
  fake_spo->setOrbitalSetSize(4);
  RotatedSPOs rot("fake_rot", std::move(fake_spo));
  rot.set_use_global_rotation(false);
  int nel = 2;
  rot.buildOptVariables(nel);

  std::vector<SPOSet::ValueType> vs_values{0.1, 0.15, 0.2, 0.25};

  optimize::VariableSet vs;
  rot.checkInVariablesExclusive(vs);
  auto* vs_values_data_real = (SPOSet::RealType*)vs_values.data();
  for (size_t i = 0; i < vs.size(); i++)
    vs[i] = vs_values_data_real[i];
  rot.resetParametersExclusive(vs);

  {
    hdf_archive hout;
    vs.writeToHDF("rot_vp_hist.h5", hout);

    rot.writeVariationalParameters(hout);
  }

  auto fake_spo2 = std::make_unique<FakeSPO>();
  fake_spo2->setOrbitalSetSize(4);

  RotatedSPOs rot2("fake_rot", std::move(fake_spo2));
  rot2.buildOptVariables(nel);

  optimize::VariableSet vs2;
  rot2.checkInVariablesExclusive(vs2);

  hdf_archive hin;
  vs2.readFromHDF("rot_vp_hist.h5", hin);
  rot2.readVariationalParameters(hin);

  opt_variables_type& var = testing::getMyVars(rot2);
  for (size_t i = 0; i < var.size(); i++)
    CHECK(var[i] == Approx(vs[i]));

  auto hist = testing::getHistoryParams(rot2);
  REQUIRE(hist.size() == 1);
  REQUIRE(hist[0].size() == 4);
}

TEST_CASE() [529/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO Be multi determinant with one determinant"	,
		""	[qmcapp]
	)

Definition at line 813 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), okay, Libxml2Document::parse(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPoolBe(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPoolBe(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);

  Libxml2Document doc;
  bool okay = doc.parse("rot_multi_1det_Be_STO.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  wp.put(xmlFirstElementChild(root));

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();


  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-17.768474132175342));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(10);
  Vector<ValueType> dhpsioverpsi(10);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);

  CHECK(dlogpsi[0] == ValueApprox(0.24797938203759148));
  CHECK(dlogpsi[1] == ValueApprox(0.41454059122930453));
  CHECK(dlogpsi[2] == ValueApprox(0.7539626161586822));
  CHECK(dlogpsi[3] == ValueApprox(3.13489394217799));
  CHECK(dlogpsi[4] == ValueApprox(8.47176722646749));
  CHECK(dlogpsi[5] == ValueApprox(-0.48182453464906033));
  CHECK(dlogpsi[6] == ValueApprox(2.269206401396164));
  CHECK(dlogpsi[7] == ValueApprox(-1.883221269688377));
  CHECK(dlogpsi[8] == ValueApprox(-19.450964163527598));
  CHECK(dlogpsi[9] == ValueApprox(-47.28198556252034));

  CHECK(dhpsioverpsi[0] == ValueApprox(0.3662586398420111));
  CHECK(dhpsioverpsi[1] == ValueApprox(-5.544323554018982));
  CHECK(dhpsioverpsi[2] == ValueApprox(-0.7790656028274846));
  CHECK(dhpsioverpsi[3] == ValueApprox(24.930187483208087));
  CHECK(dhpsioverpsi[4] == ValueApprox(71.30301022344871));
  CHECK(dhpsioverpsi[5] == ValueApprox(-1.1614358798793771));
  CHECK(dhpsioverpsi[6] == ValueApprox(17.678711245652913));
  CHECK(dhpsioverpsi[7] == ValueApprox(2.491238469662668));
  CHECK(dhpsioverpsi[8] == ValueApprox(-79.37464297365679));
  CHECK(dhpsioverpsi[9] == ValueApprox(-227.0976672502695));
}

TEST_CASE() [530/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital GTO Carbon Diamond"	,
		""	[wavefunction]
	)

Definition at line 878 of file test_pyscf_complex_MO.cpp.

References test_C_diamond().

{ test_C_diamond(); }

TEST_CASE() [531/537]

qmcplusplus::TEST_CASE	(	"Rotated LCAO Be two determinant"	,
		""	[qmcapp]
	)

Definition at line 880 of file test_RotatedSPOs_LCAO.cpp.

References ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, doc, TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), TrialWaveFunction::getOrbitals(), ParticleSetPool::getParticleSet(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), okay, Libxml2Document::parse(), REQUIRE(), TrialWaveFunction::resetParameters(), setupParticleSetPoolBe(), test_project, and ParticleSet::update().

{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPoolBe(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);

  Libxml2Document doc;
  bool okay = doc.parse("rot_multi_2det_Be_STO.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  wp.put(xmlFirstElementChild(root));

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  ParticleSet* elec = pp.getParticleSet("e");
  elec->update();


  double logval = psi->evaluateLog(*elec);
  CHECK(logval == Approx(-17.762687110866413));

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(16);
  Vector<ValueType> dhpsioverpsi(16);
  psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);

  CHECK(dlogpsi[0] == ValueApprox(0.05770308755290168));
  CHECK(dlogpsi[1] == ValueApprox(0.00593995768443123));
  CHECK(dlogpsi[2] == ValueApprox(0.24654846443828843));
  CHECK(dlogpsi[3] == ValueApprox(0.4214539468865001));
  CHECK(dlogpsi[4] == ValueApprox(0.7484015451192123));
  CHECK(dlogpsi[5] == ValueApprox(3.076586144487743));
  CHECK(dlogpsi[6] == ValueApprox(8.329621106110908));
  CHECK(dlogpsi[7] == ValueApprox(-0.4311398324864351));
  CHECK(dlogpsi[8] == ValueApprox(2.2561123798306273));
  CHECK(dlogpsi[9] == ValueApprox(-1.8723545015077454));
  CHECK(dlogpsi[10] == ValueApprox(-19.33872609471596));
  CHECK(dlogpsi[11] == ValueApprox(-47.00915390726143));
  CHECK(dlogpsi[12] == ValueApprox(-0.05463186141658209));
  CHECK(dlogpsi[13] == ValueApprox(0.045055811131004785));
  CHECK(dlogpsi[14] == ValueApprox(0.46675941272234));
  CHECK(dlogpsi[15] == ValueApprox(1.1352711502777513));


  CHECK(dhpsioverpsi[0] == ValueApprox(0.2761674423047662));
  CHECK(dhpsioverpsi[1] == ValueApprox(0.022999975062422046));
  CHECK(dhpsioverpsi[2] == ValueApprox(0.3572968312376671));
  CHECK(dhpsioverpsi[3] == ValueApprox(-5.459873357259045));
  CHECK(dhpsioverpsi[4] == ValueApprox(-0.792225084691375));
  CHECK(dhpsioverpsi[5] == ValueApprox(24.453138754349123));
  CHECK(dhpsioverpsi[6] == ValueApprox(70.0280297306038));
  CHECK(dhpsioverpsi[7] == ValueApprox(-1.0272848501840672));
  CHECK(dhpsioverpsi[8] == ValueApprox(17.514031530576368));
  CHECK(dhpsioverpsi[9] == ValueApprox(2.52887169464403));
  CHECK(dhpsioverpsi[10] == ValueApprox(-78.37945447401765));
  CHECK(dhpsioverpsi[11] == ValueApprox(-224.4814690906403));
  CHECK(dhpsioverpsi[12] == ValueApprox(-0.6346957697642424));
  CHECK(dhpsioverpsi[13] == ValueApprox(0.03270289146243591));
  CHECK(dhpsioverpsi[14] == ValueApprox(3.263830358386392));
  CHECK(dhpsioverpsi[15] == ValueApprox(8.944714289946793));
}

TEST_CASE() [532/537]

qmcplusplus::TEST_CASE	(	"LCAOrbitalSet batched PBC DiamondC"	,
		""	[wavefunction]
	)

Definition at line 913 of file test_LCAO_diamondC_2x1x1.cpp.

References test_LCAO_DiamondC_2x1x1_cplx(), and test_LCAO_DiamondC_2x1x1_real().

{
  SECTION("2x1x1 real") { test_LCAO_DiamondC_2x1x1_real(false); }
#ifdef QMC_COMPLEX
  SECTION("2x1x1 cplx") { test_LCAO_DiamondC_2x1x1_cplx(false); }
#endif
}

TEST_CASE() [533/537]

qmcplusplus::TEST_CASE	(	"LCAOrbitalSet batched PBC DiamondC offload"	,
		""	[wavefunction]
	)

Definition at line 921 of file test_LCAO_diamondC_2x1x1.cpp.

References test_LCAO_DiamondC_2x1x1_cplx(), and test_LCAO_DiamondC_2x1x1_real().

{
  SECTION("2x1x1 real offload") { test_LCAO_DiamondC_2x1x1_real(true); }
#ifdef QMC_COMPLEX
  SECTION("2x1x1 cplx offload") { test_LCAO_DiamondC_2x1x1_cplx(true); }
#endif
}

TEST_CASE() [534/537]

qmcplusplus::TEST_CASE	(	"RotatedSPOs mw_ APIs"	,
		""	[wavefunction]
	)

Definition at line 941 of file test_RotatedSPOs.cpp.

References CHECK(), RotatedSPOs::createResource(), RotatedSPOs::evaluate_spin(), qmcplusplus::Units::distance::m, RotatedSPOs::mw_evaluateValue(), and RotatedSPOs::mw_evaluateVGLWithSpin().

{
  {
    //First check calling the mw_ APIs for RotatedSPOs, for which the
    //underlying implementation just calls the underlying SPOSet mw_ API
    //In the case that the underlying SPOSet doesn't specialize the mw_ API,
    //the underlying SPOSet will fall back to the default SPOSet mw_, which is
    //just a loop over the single walker API.
    RotatedSPOs rot_spo0("rotated0", std::make_unique<DummySPOSetWithoutMW>("no mw 0"));
    RotatedSPOs rot_spo1("rotated1", std::make_unique<DummySPOSetWithoutMW>("no mw 1"));
    RefVectorWithLeader<SPOSet> spo_list(rot_spo0, {rot_spo0, rot_spo1});

    ResourceCollection spo_res("test_rot_res");
    rot_spo0.createResource(spo_res);
    ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

    const SimulationCell simulation_cell;
    ParticleSet elec0(simulation_cell);
    ParticleSet elec1(simulation_cell);
    RefVectorWithLeader<ParticleSet> p_list(elec0, {elec0, elec1});

    SPOSet::ValueVector psi0(3);
    SPOSet::ValueVector psi1(3);
    RefVector<SPOSet::ValueVector> psi_v_list{psi0, psi1};

    rot_spo0.mw_evaluateValue(spo_list, p_list, 0, psi_v_list);
    for (int iw = 0; iw < spo_list.size(); iw++)
    {
      CHECK(psi_v_list[iw].get()[0] == ValueApprox(123.));
      CHECK(psi_v_list[iw].get()[1] == ValueApprox(456.));
      CHECK(psi_v_list[iw].get()[2] == ValueApprox(789.));
    }
#ifdef QMC_COMPLEX
    SPOSet::GradVector dpsi0(3);
    SPOSet::GradVector dpsi1(3);
    RefVector<SPOSet::GradVector> dpsi_v_list{dpsi0, dpsi1};
    SPOSet::ValueVector d2psi0(3);
    SPOSet::ValueVector d2psi1(3);
    SPOSet::ValueVector dspin(3);
    RefVector<SPOSet::ValueVector> d2psi_v_list{d2psi0, d2psi1};
    SPOSet::OffloadMatrix<SPOSet::ComplexType> mw_dspin(2, 3);
    // check evaluate_spin, gets used by SlaterDet in evaluateVGL_spin. So checking to make sure RotatedSPO has it
    rot_spo0.evaluate_spin(elec0, 0, psi0, dspin);
    for (auto& m : dspin)
      CHECK(m == ComplexApprox(SPOSet::ComplexType(0.9, 0.8)));
    rot_spo0.mw_evaluateVGLWithSpin(spo_list, p_list, 0, psi_v_list, dpsi_v_list, d2psi_v_list, mw_dspin);
    for (int iw = 0; iw < spo_list.size(); iw++)
    {
      CHECK(dpsi_v_list[iw].get()[0][0] == ValueApprox(0.123));
      CHECK(dpsi_v_list[iw].get()[0][1] == ValueApprox(0.456));
      CHECK(dpsi_v_list[iw].get()[0][2] == ValueApprox(0.789));
    }
    for (auto& m : mw_dspin)
      CHECK(m == ComplexApprox(SPOSet::ComplexType(0.1, 0.2)));
#endif
  }
  {
    //In the case that the underlying SPOSet DOES have mw_ specializations,
    //we want to make sure that RotatedSPOs are triggering that appropriately
    //This will mean that the underlying SPOSets will do the appropriate offloading
    //To check this, DummySPOSetWithMW has an explicit mw_evaluateValue which sets
    //different values than what gets set in evaluateValue. By doing this,
    //we are ensuring that RotatedSPOs->mw_evaluaeValue is calling the specialization
    //in the underlying SPO and not using the default SPOSet implementation which
    //loops over single walker APIs (which have different values enforced in
    // DummySPOSetWithoutMW

    RotatedSPOs rot_spo0("rotated0", std::make_unique<DummySPOSetWithMW>("mw 0"));
    RotatedSPOs rot_spo1("rotated1", std::make_unique<DummySPOSetWithMW>("mw 1"));
    RefVectorWithLeader<SPOSet> spo_list(rot_spo0, {rot_spo0, rot_spo1});

    ResourceCollection spo_res("test_rot_res");
    rot_spo0.createResource(spo_res);
    ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

    const SimulationCell simulation_cell;
    ParticleSet elec0(simulation_cell);
    ParticleSet elec1(simulation_cell);
    RefVectorWithLeader<ParticleSet> p_list(elec0, {elec0, elec1});

    SPOSet::ValueVector psi0(3);
    SPOSet::ValueVector psi1(3);
    RefVector<SPOSet::ValueVector> psi_v_list{psi0, psi1};

    rot_spo0.mw_evaluateValue(spo_list, p_list, 0, psi_v_list);
    for (int iw = 0; iw < spo_list.size(); iw++)
    {
      CHECK(psi_v_list[iw].get()[0] == ValueApprox(321.));
      CHECK(psi_v_list[iw].get()[1] == ValueApprox(654.));
      CHECK(psi_v_list[iw].get()[2] == ValueApprox(987.));
    }
#ifdef QMC_COMPLEX
    SPOSet::GradVector dpsi0(3);
    SPOSet::GradVector dpsi1(3);
    RefVector<SPOSet::GradVector> dpsi_v_list{dpsi0, dpsi1};
    SPOSet::ValueVector d2psi0(3);
    SPOSet::ValueVector d2psi1(3);
    RefVector<SPOSet::ValueVector> d2psi_v_list{d2psi0, d2psi1};
    SPOSet::OffloadMatrix<SPOSet::ComplexType> mw_dspin(2, 3);
    rot_spo0.mw_evaluateVGLWithSpin(spo_list, p_list, 0, psi_v_list, dpsi_v_list, d2psi_v_list, mw_dspin);
    for (int iw = 0; iw < spo_list.size(); iw++)
    {
      CHECK(dpsi_v_list[iw].get()[0][0] == ValueApprox(0.321));
      CHECK(dpsi_v_list[iw].get()[0][1] == ValueApprox(0.654));
      CHECK(dpsi_v_list[iw].get()[0][2] == ValueApprox(0.987));
    }
    for (auto& m : mw_dspin)
      CHECK(m == ComplexApprox(SPOSet::ComplexType(0.2, 0.1)));
#endif
  }
}

TEST_CASE() [535/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital GTO HCN"	,
		""	[wavefunction]
	)

Definition at line 1032 of file test_MO.cpp.

References test_HCN().

{ test_HCN(false); }

TEST_CASE() [536/537]

qmcplusplus::TEST_CASE	(	"ReadMolecularOrbital Numerical HCN"	,
		""	[wavefunction]
	)

Definition at line 1034 of file test_MO.cpp.

References test_HCN().

{ test_HCN(true); }

TEST_CASE() [537/537]

qmcplusplus::TEST_CASE	(	"Eloc_Derivatives:proto_sd_wj"	,
		""	[hamiltonian]
	)

Definition at line 1038 of file test_ion_derivs.cpp.

References app_log(), B(), WaveFunctionFactory::buildTWF(), CHECK(), OHMMS::Controller, convertToReal(), create_CN_Hamiltonian(), create_CN_particlesets(), qmcplusplus::Units::charge::e, QMCHamiltonian::evaluateIonDerivsDeterministicFast(), OperatorBase::evaluateOneBodyOpMatrix(), OperatorBase::evaluateOneBodyOpMatrixForceDeriv(), QMCHamiltonian::getHamiltonian(), Libxml2Document::getRoot(), ham, TrialWaveFunction::initializeTWFFastDerivWrapper(), OHMMS_DIM, okay, Libxml2Document::parse(), REQUIRE(), and twf.

                           :proto_sd_wj", "[hamiltonian]")
{
  app_log() << "========================================================================================\n";
  app_log() << "========================================================================================\n";
  app_log() << "====================Ion Derivative Test:  Prototype Single Slater+Jastrow===========\n";
  app_log() << "========================================================================================\n";
  app_log() << "========================================================================================\n";
  using RealType  = QMCTraits::RealType;
  using ValueType = QMCTraits::ValueType;

  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto &ions(*ions_ptr), elec(*elec_ptr);

  //Build a CN test molecule.
  create_CN_particlesets(elec, ions);
  //////////////////////////////////
  /////////////////////////////////
  //Incantation to read and build a TWF from cn.wfnoj//
  Libxml2Document doc2;
  bool okay = doc2.parse("cn.wfj.xml");
  REQUIRE(okay);
  xmlNodePtr root2 = doc2.getRoot();

  WaveFunctionComponentBuilder::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(elec_ptr));
  particle_set_map.emplace("ion0", std::move(ions_ptr));

  RuntimeOptions runtime_options;
  WaveFunctionFactory wff(elec, particle_set_map, c);
  HamiltonianFactory::PsiPoolType psi_map;
  psi_map.emplace("psi0", wff.buildTWF(root2, runtime_options));

  TrialWaveFunction* psi = psi_map["psi0"].get();
  REQUIRE(psi != nullptr);
  //end incantation

  TWFFastDerivWrapper twf;

  psi->initializeTWFFastDerivWrapper(elec, twf);
  SPOSet::ValueVector values;
  SPOSet::GradVector dpsi;
  SPOSet::ValueVector d2psi;
  values.resize(9);
  dpsi.resize(9);
  d2psi.resize(9);

  HamiltonianFactory hf("h0", elec, particle_set_map, psi_map, c);

  QMCHamiltonian& ham = create_CN_Hamiltonian(hf);

  //This is already defined in QMCHamiltonian, but keep it here for easy access.
  enum observ_id
  {
    KINETIC = 0,
    LOCALECP,
    NONLOCALECP,
    ELECELEC,
    IONION
  };

  using ValueMatrix = SPOSet::ValueMatrix;

  //This builds and initializes all the auxiliary matrices needed to do fast derivative evaluation.
  //These matrices are not necessarily square to accomodate orb opt and multidets.

  ValueMatrix upmat; //Up slater matrix.
  ValueMatrix dnmat; //Down slater matrix.
  int Nup  = 5;      //These are hard coded until the interface calls get implemented/cleaned up.
  int Ndn  = 4;
  int Norb = 14;
  upmat.resize(Nup, Norb);
  dnmat.resize(Ndn, Norb);

  //The first two lines consist of vectors of matrices.  The vector index corresponds to the species ID.
  //For example, matlist[0] will be the slater matrix for up electrons, matlist[1] will be for down electrons.
  std::vector<ValueMatrix> matlist; //Vector of slater matrices.
  std::vector<ValueMatrix> B, X;    //Vector of B matrix, and auxiliary X matrix.

  //The first index corresponds to the x,y,z force derivative.  Current interface assumes that the ion index is fixed,
  // so these vectors of vectors of matrices store the derivatives of the M and B matrices.
  // dB[0][0] is the x component of the iat force derivative of the up B matrix, dB[0][1] is for the down B matrix.

  std::vector<std::vector<ValueMatrix>> dM; //Derivative of slater matrix.
  std::vector<std::vector<ValueMatrix>> dB; //Derivative of B matrices.
  matlist.push_back(upmat);
  matlist.push_back(dnmat);

  dM.push_back(matlist);
  dM.push_back(matlist);
  dM.push_back(matlist);

  dB.push_back(matlist);
  dB.push_back(matlist);
  dB.push_back(matlist);

  B.push_back(upmat);
  B.push_back(dnmat);

  X.push_back(upmat);
  X.push_back(dnmat);

  twf.getM(elec, matlist);

  OperatorBase* kinop = ham.getHamiltonian(KINETIC);

  kinop->evaluateOneBodyOpMatrix(elec, twf, B);


  std::vector<ValueMatrix> minv;
  std::vector<ValueMatrix> B_gs, M_gs; //We are creating B and M matrices for assumed ground-state occupations.
                                       //These are N_s x N_s square matrices (N_s is number of particles for species s).
  B_gs.push_back(upmat);
  B_gs.push_back(dnmat);
  M_gs.push_back(upmat);
  M_gs.push_back(dnmat);
  minv.push_back(upmat);
  minv.push_back(dnmat);


  //  twf.getM(elec, matlist);
  std::vector<std::vector<ValueMatrix>> dB_gs;
  std::vector<std::vector<ValueMatrix>> dM_gs;
  std::vector<ValueMatrix> tmp_gs;
  twf.getGSMatrices(B, B_gs);
  twf.getGSMatrices(matlist, M_gs);
  twf.invertMatrices(M_gs, minv);
  twf.buildX(minv, B_gs, X);
  for (int id = 0; id < matlist.size(); id++)
  {
    //    int ptclnum = twf.numParticles(id);
    int ptclnum = (id == 0 ? Nup : Ndn); //hard coded until twf interface comes online.
    ValueMatrix gs_m;
    gs_m.resize(ptclnum, ptclnum);
    tmp_gs.push_back(gs_m);
  }


  dB_gs.push_back(tmp_gs);
  dB_gs.push_back(tmp_gs);
  dB_gs.push_back(tmp_gs);

  dM_gs.push_back(tmp_gs);
  dM_gs.push_back(tmp_gs);
  dM_gs.push_back(tmp_gs);

  //Finally, we have all the data structures with the right dimensions.  Continue.

  ParticleSet::ParticleGradient fkin_complex(ions.getTotalNum());
  ParticleSet::ParticlePos fkin(ions.getTotalNum());


  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
  {
    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.wipeMatrices(dB[idim]);
      twf.wipeMatrices(dM[idim]);
    }

    twf.getIonGradM(elec, ions, ionid, dM);
    kinop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);

    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.getGSMatrices(dB[idim], dB_gs[idim]);
      twf.getGSMatrices(dM[idim], dM_gs[idim]);
      fkin_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
    }
    convertToReal(fkin_complex[ionid], fkin[ionid]);
  }


  ValueType keval = 0.0;
  RealType keobs  = 0.0;
  keval           = twf.trAB(minv, B_gs);
  convertToReal(keval, keobs);
  CHECK(keobs == Approx(7.6732404154e+00));

#if defined(MIXED_PRECISION)
  CHECK(fkin[0][0] == Approx(-3.3359153349010735).epsilon(1e-4));
  CHECK(fkin[0][1] == Approx(30.0487085581835309).epsilon(1e-4));
  CHECK(fkin[0][2] == Approx(126.5885230360197369).epsilon(1e-4));
  CHECK(fkin[1][0] == Approx(2.7271604366774223).epsilon(1e-4));
  CHECK(fkin[1][1] == Approx(-3.5321234918228579).epsilon(1e-4));
  CHECK(fkin[1][2] == Approx(5.8844148870917925).epsilon(1e-4));
#else
  CHECK(fkin[0][0] == Approx(-3.3359153349010735));
  CHECK(fkin[0][1] == Approx(30.0487085581835309));
  CHECK(fkin[0][2] == Approx(126.5885230360197369));
  CHECK(fkin[1][0] == Approx(2.7271604366774223));
  CHECK(fkin[1][1] == Approx(-3.5321234918228579));
  CHECK(fkin[1][2] == Approx(5.8844148870917925));
#endif
  app_log() << " KEVal = " << keval << std::endl;

  app_log() << " Now evaluating nonlocalecp\n";
  OperatorBase* nlppop = ham.getHamiltonian(NONLOCALECP);
  app_log() << "nlppop = " << nlppop << std::endl;
  app_log() << "  Evaluated.  Calling evaluteOneBodyOpMatrix\n";


  twf.wipeMatrices(B);
  twf.wipeMatrices(B_gs);
  twf.wipeMatrices(X);
  nlppop->evaluateOneBodyOpMatrix(elec, twf, B);
  twf.getGSMatrices(B, B_gs);
  twf.buildX(minv, B_gs, X);

  ValueType nlpp    = 0.0;
  RealType nlpp_obs = 0.0;
  nlpp              = twf.trAB(minv, B_gs);
  convertToReal(nlpp, nlpp_obs);

  app_log() << "NLPP = " << nlpp << std::endl;

  CHECK(nlpp_obs == Approx(1.37365415248e+01));

  ParticleSet::ParticleGradient fnlpp_complex(ions.getTotalNum());
  ParticleSet::ParticlePos fnlpp(ions.getTotalNum());
  for (int ionid = 0; ionid < ions.getTotalNum(); ionid++)
  {
    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.wipeMatrices(dB[idim]);
      twf.wipeMatrices(dM[idim]);
    }

    twf.getIonGradM(elec, ions, ionid, dM);
    nlppop->evaluateOneBodyOpMatrixForceDeriv(elec, ions, twf, ionid, dB);

    for (int idim = 0; idim < OHMMS_DIM; idim++)
    {
      twf.getGSMatrices(dB[idim], dB_gs[idim]);
      twf.getGSMatrices(dM[idim], dM_gs[idim]);
      fnlpp_complex[ionid][idim] = twf.computeGSDerivative(minv, X, dM_gs[idim], dB_gs[idim]);
    }
    convertToReal(fnlpp_complex[ionid], fnlpp[ionid]);
  }

#if defined(MIXED_PRECISION)
  CHECK(fnlpp[0][0] == Approx(27.1517161490208956).epsilon(2e-4));
  CHECK(fnlpp[0][1] == Approx(-42.8268964286715459).epsilon(2e-4));
  CHECK(fnlpp[0][2] == Approx(-101.5046844660360961).epsilon(2e-4));
  CHECK(fnlpp[1][0] == Approx(2.2255825024686260).epsilon(2e-4));
  CHECK(fnlpp[1][1] == Approx(1.1362118534918864).epsilon(2e-4));
  CHECK(fnlpp[1][2] == Approx(-4.5825638607333019).epsilon(2e-4));
#else
  CHECK(fnlpp[0][0] == Approx(27.1517161490208956));
  CHECK(fnlpp[0][1] == Approx(-42.8268964286715459));
  CHECK(fnlpp[0][2] == Approx(-101.5046844660360961));
  CHECK(fnlpp[1][0] == Approx(2.2255825024686260));
  CHECK(fnlpp[1][1] == Approx(1.1362118534918864));
  CHECK(fnlpp[1][2] == Approx(-4.5825638607333019));
#endif
  //This is to test the fast force API in QMCHamiltonian.
  ParticleSet::ParticlePos dedr(ions.getTotalNum());
  ParticleSet::ParticlePos dpsidr(ions.getTotalNum());
  ham.evaluateIonDerivsDeterministicFast(elec, ions, *psi, twf, dedr, dpsidr);
}

test_CoulombPBCAA_3p()

void qmcplusplus::test_CoulombPBCAA_3p

(

DynamicCoordinateKind

kind

)

Definition at line 196 of file test_coulomb_pbcAA.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), LRCoulombSingleton::CoulombHandler, ParticleSet::create(), CoulombPBCAA::createResource(), ParticleSet::createResource(), ParticleSet::createSK(), DC_POS_OFFLOAD, CoulombPBCAA::get_madelung_constant(), ParticleSet::getSpeciesSet(), OperatorBase::getValue(), lattice, CoulombPBCAA::mw_evaluate(), ParticleSet::mw_update(), ParticleSet::R, and ParticleSet::setName().

Referenced by TEST_CASE().

{
  const double alat                  = 1.0;
  const double vmad_bcc              = -1.819616724754322 / alat;
  LRCoulombSingleton::CoulombHandler = 0;

  CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> lattice;
  lattice.BoxBConds = true; // periodic
  lattice.R         = 0.5 * alat;
  lattice.R(0, 0)   = -0.5 * alat;
  lattice.R(1, 1)   = -0.5 * alat;
  lattice.R(2, 2)   = -0.5 * alat;
  lattice.reset();

  const SimulationCell simulation_cell(lattice);
  ParticleSet elec(simulation_cell, kind);

  elec.setName("elec");
  elec.create({1, 2});
  elec.R[0] = {0.0, 0.0, 0.0};
  elec.R[1] = {0.1, 0.2, 0.3};
  elec.R[2] = {0.3, 0.1, 0.2};

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int dnIdx                  = tspecies.addSpecies("d");
  int chargeIdx              = tspecies.addAttribute("charge");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx) = -1;
  tspecies(chargeIdx, dnIdx) = -1;
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, dnIdx)   = 1.0;

  elec.createSK();

  CoulombPBCAA caa(elec, true, false, kind == DynamicCoordinateKind::DC_POS_OFFLOAD);

  ParticleSet elec_clone(elec);
  CoulombPBCAA caa_clone(caa);

  elec_clone.R[2] = {0.2, 0.3, 0.0};

  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection caa_res("test_caa_res");
  elec.createResource(pset_res);
  caa.createResource(caa_res);

  // testing batched interfaces
  RefVectorWithLeader<ParticleSet> p_ref_list(elec, {elec, elec_clone});
  RefVectorWithLeader<OperatorBase> caa_ref_list(caa, {caa, caa_clone});

  // dummy psi
  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  TrialWaveFunction psi_clone(runtime_options);
  RefVectorWithLeader<TrialWaveFunction> psi_ref_list(psi, {psi, psi_clone});

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_ref_list);
  ResourceCollectionTeamLock<OperatorBase> mw_caa_lock(caa_res, caa_ref_list);

  ParticleSet::mw_update(p_ref_list);
  caa.mw_evaluate(caa_ref_list, psi_ref_list, p_ref_list);

  CHECK(caa.getValue() == Approx(-5.4954533536));
  CHECK(caa_clone.getValue() == Approx(-6.329373489));

  CHECK(caa.get_madelung_constant() == Approx(vmad_bcc));
  CHECK(caa_clone.get_madelung_constant() == Approx(vmad_bcc));
}

test_diamond_2x1x1_xml_input()

void qmcplusplus::test_diamond_2x1x1_xml_input

(

const std::string &

spo_xml_string

)

Definition at line 30 of file test_spo_collection_input_spline.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), imag(), lattice, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), and Vector< T, Alloc >::size().

Referenced by TEST_CASE().

{
  Communicate* c = OHMMS::Controller;

  // diamondC_2x1x1
  ParticleSet::ParticleLayout lattice;
  lattice.R = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({4});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};
  ions_.R[2] = {3.37316115, 3.37316115, 0.0};
  ions_.R[3] = {5.05974173, 5.05974173, 1.68658058};
  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2});
  elec_.R[0]                 = {0.0, 0.0, 0.0};
  elec_.R[1]                 = {0.0, 1.0, 0.0};
  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;

  Libxml2Document doc;
  bool okay = doc.parseFromString(spo_xml_string);
  REQUIRE(okay);

  xmlNodePtr ein_xml = doc.getRoot();

  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(ein_xml, runtime_options);

  std::unique_ptr<SPOSet> spo(twf_ptr->getSPOSet("spo").makeClone());

  // for vgl
  SPOSet::ValueMatrix psiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::GradMatrix dpsiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), spo->getOrbitalSetSize());
  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

  // real part
  // due to the different ordering of bands skip the tests on CUDA+Real builds
  // checking evaluations, reference values are not independently generated.
  // value
  CHECK(std::real(psiM[1][0]) == Approx(0.9008999467));
  CHECK(std::real(psiM[1][1]) == Approx(1.2383049726));
  // grad
  CHECK(std::real(dpsiM[1][0][0]) == Approx(0.0025820041));
  CHECK(std::real(dpsiM[1][0][1]) == Approx(-0.1880052537));
  CHECK(std::real(dpsiM[1][0][2]) == Approx(-0.0025404284));
  CHECK(std::real(dpsiM[1][1][0]) == Approx(0.1069662273));
  CHECK(std::real(dpsiM[1][1][1]) == Approx(-0.4364597797));
  CHECK(std::real(dpsiM[1][1][2]) == Approx(-0.106951952));
  // lapl
  CHECK(std::real(d2psiM[1][0]) == Approx(-1.3757134676));
  CHECK(std::real(d2psiM[1][1]) == Approx(-2.4803137779));

#if defined(QMC_COMPLEX)
  // imaginary part
  // value
  CHECK(std::imag(psiM[1][0]) == Approx(0.9008999467));
  CHECK(std::imag(psiM[1][1]) == Approx(1.2383049726));
  // grad
  CHECK(std::imag(dpsiM[1][0][0]) == Approx(0.0025820041));
  CHECK(std::imag(dpsiM[1][0][1]) == Approx(-0.1880052537));
  CHECK(std::imag(dpsiM[1][0][2]) == Approx(-0.0025404284));
  CHECK(std::imag(dpsiM[1][1][0]) == Approx(0.1069453433));
  CHECK(std::imag(dpsiM[1][1][1]) == Approx(-0.43649593));
  CHECK(std::imag(dpsiM[1][1][2]) == Approx(-0.1069145575));
  // lapl
  CHECK(std::imag(d2psiM[1][0]) == Approx(-1.3757134676));
  CHECK(std::imag(d2psiM[1][1]) == Approx(-2.4919104576));
#endif
}

test_dirac_ao()

void qmcplusplus::test_dirac_ao

(

)

Definition at line 94 of file test_cartesian_ao.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), ispecies, okay, Libxml2Document::parse(), and REQUIRE().

Referenced by TEST_CASE().

{
  std::ostringstream section_name;
  section_name << "Dirac AO ordering";

  SECTION(section_name.str())
  {
    Communicate* c = OHMMS::Controller;

    const SimulationCell simulation_cell;
    auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& elec(*elec_ptr);
    std::vector<int> agroup(2);
    agroup[0] = 1;
    elec.setName("e");
    elec.create(agroup);
    elec.R[0] = 0.0;

    SpeciesSet& tspecies     = elec.getSpeciesSet();
    int upIdx                = tspecies.addSpecies("u");
    int massIdx              = tspecies.addAttribute("mass");
    tspecies(massIdx, upIdx) = 1.0;

    auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& ions(*ions_ptr);
    ions.setName("ion0");
    ions.create({1});
    ions.R[0]            = 0.0;
    SpeciesSet& ispecies = ions.getSpeciesSet();
    int hIdx             = ispecies.addSpecies("H");
    ions.update();

    elec.addTable(ions);
    elec.update();

    Libxml2Document doc;
    bool okay = doc.parse("dirac_order.wfnoj.xml");
    REQUIRE(okay);
    xmlNodePtr root = doc.getRoot();

    WaveFunctionComponentBuilder::PSetMap particle_set_map;
    particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
    particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));


    SPOSetBuilderFactory bf(c, elec, particle_set_map);

    OhmmsXPathObject MO_base("//determinantset", doc.getXPathContext());
    REQUIRE(MO_base.size() == 1);

    const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
    auto& bb(*bb_ptr);

    OhmmsXPathObject slater_base("//determinant", doc.getXPathContext());
    auto sposet = bb.createSPOSet(slater_base[0]);

    SPOSet::ValueVector values;
    values.resize(1);

    // Call makeMove to compute the distances
    ParticleSet::SingleParticlePos newpos(0.1, -0.3, 0.2);
    elec.makeMove(0, newpos);

    sposet->evaluateValue(elec, 0, values);

    //from ao_order_test.py
    CHECK(values[0] == Approx(0.35953790416302006).epsilon(1E-6));
  }
}

test_DiracDeterminant_delayed_update()

void qmcplusplus::test_DiracDeterminant_delayed_update

(

const DetMatInvertor

inverter_kind

)

Definition at line 301 of file test_DiracDeterminant.cpp.

References app_log(), CHECK(), check_matrix(), Matrix< T, Alloc >::cols(), LogToValue< T >::convert(), ParticleSet::create(), Matrix< T, Alloc >::data(), exp(), DiracMatrix< T_FP >::invert_transpose(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  auto spo_init  = std::make_unique<FakeSPO>();
  const int norb = 4;
  spo_init->setOrbitalSetSize(norb);
  // maximum delay 2
  DET ddc(std::move(spo_init), 0, norb, 2, inverter_kind);
  auto spo = dynamic_cast<FakeSPO*>(ddc.getPhi());

  // occurs in call to registerData
  ddc.dpsiV.resize(norb);
  ddc.d2psiV.resize(norb);

  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.create({4});
  ddc.recompute(elec);

  Matrix<ValueType> orig_a;
  orig_a.resize(4, 4);
  orig_a = spo->a2;

  for (int i = 0; i < 3; i++)
  {
    for (int j = 0; j < norb; j++)
    {
      orig_a(j, i) = spo->v2(i, j);
    }
  }

  //check_matrix(ddc.psiM, b);
  DiracMatrix<ValueType> dm;

  Matrix<ValueType> a_update1, scratchT;
  scratchT.resize(4, 4);
  a_update1.resize(4, 4);
  a_update1 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update1(j, 0) = spo->v2(0, j);
  }

  Matrix<ValueType> a_update2;
  a_update2.resize(4, 4);
  a_update2 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update2(j, 0) = spo->v2(0, j);
    a_update2(j, 1) = spo->v2(1, j);
  }

  Matrix<ValueType> a_update3;
  a_update3.resize(4, 4);
  a_update3 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update3(j, 0) = spo->v2(0, j);
    a_update3(j, 1) = spo->v2(1, j);
    a_update3(j, 2) = spo->v2(2, j);
  }


  ParticleSet::GradType grad;
  PsiValue det_ratio = ddc.ratioGrad(elec, 0, grad);

  simd::transpose(a_update1.data(), a_update1.rows(), a_update1.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update1;
  dm.invert_transpose(scratchT, a_update1, det_update1);
  PsiValue det_ratio1 = LogToValue<ValueType>::convert(det_update1 - ddc.get_log_value());
#ifdef DUMP_INFO
  app_log() << "det 0 = " << std::exp(ddc.get_log_value()) << std::endl;
  app_log() << "det 1 = " << std::exp(det_update1) << std::endl;
  app_log() << "det ratio 1 = " << det_ratio1 << std::endl;
#endif
  //double det_ratio1 = 0.178276269185;

  CHECK(det_ratio1 == ValueApprox(det_ratio));

  // update of Ainv in ddc is delayed
  ddc.acceptMove(elec, 0, true);
  // force update Ainv in ddc using SM-1 code path
  // also force population of dpsiM or you will have invalid grad below
  ddc.completeUpdates();
  check_matrix(a_update1, ddc.psiM);

  grad = ddc.evalGrad(elec, 1);

  PsiValue det_ratio2 = ddc.ratioGrad(elec, 1, grad);
  simd::transpose(a_update2.data(), a_update2.rows(), a_update2.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update2;
  dm.invert_transpose(scratchT, a_update2, det_update2);
  PsiValue det_ratio2_val = LogToValue<ValueType>::convert(det_update2 - det_update1);
#ifdef DUMP_INFO
  app_log() << "det 1 = " << std::exp(ddc.get_log_value()) << std::endl;
  app_log() << "det 2 = " << std::exp(det_update2) << std::endl;
  app_log() << "det ratio 2 = " << det_ratio2 << std::endl;
#endif
  // check ratio computed directly and the one computed by ddc with no delay
  //double det_ratio2_val = 0.178276269185;
  CHECK(det_ratio2 == ValueApprox(det_ratio2_val));

  // update of Ainv in ddc is delayed
  ddc.acceptMove(elec, 1, true);

  grad = ddc.evalGrad(elec, 2);

  PsiValue det_ratio3 = ddc.ratioGrad(elec, 2, grad);
  simd::transpose(a_update3.data(), a_update3.rows(), a_update3.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update3;
  dm.invert_transpose(scratchT, a_update3, det_update3);
  PsiValue det_ratio3_val = LogToValue<ValueType>::convert(det_update3 - det_update2);
#ifdef DUMP_INFO
  app_log() << "det 2 = " << std::exp(ddc.get_log_value()) << std::endl;
  app_log() << "det 3 = " << std::exp(det_update3) << std::endl;
  app_log() << "det ratio 3 = " << det_ratio3 << std::endl;
#endif
  // check ratio computed directly and the one computed by ddc with 1 delay
  CHECK(det_ratio3 == ValueApprox(det_ratio3_val));
  //check_value(det_ratio3, det_ratio3_val);

  // maximal delay reached and Ainv is updated fully
  ddc.acceptMove(elec, 2, true);
  ddc.completeUpdates();

  // fresh invert orig_a
  simd::transpose(orig_a.data(), orig_a.rows(), orig_a.cols(), scratchT.data(), scratchT.rows(), scratchT.cols());
  dm.invert_transpose(scratchT, orig_a, det_update3);

#ifdef DUMP_INFO
  app_log() << "original " << std::endl;
  app_log() << orig_a << std::endl;
  app_log() << "delayed update " << std::endl;
  app_log() << ddc.psiM << std::endl;
#endif

  // compare all the elements of psiM in ddc and orig_a
  check_matrix(orig_a, ddc.psiM);
}

test_DiracDeterminant_first()

void qmcplusplus::test_DiracDeterminant_first

(

const DetMatInvertor

inverter_kind

)

Definition at line 52 of file test_DiracDeterminant.cpp.

References ParticleSet::acceptMove(), CHECK(), check_matrix(), ParticleSet::create(), ParticleSet::getTotalNum(), ParticleSet::makeMove(), VirtualParticleSet::makeMoves(), ParticleSet::makeVirtualMoves(), ParticleSet::R, ParticleSet::rejectMove(), and Matrix< T, Alloc >::resize().

{
  auto spo_init  = std::make_unique<FakeSPO>();
  const int norb = 3;
  spo_init->setOrbitalSetSize(norb);
  DET ddb(std::move(spo_init), 0, norb, 1, inverter_kind);
  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());

  // occurs in call to registerData
  ddb.dpsiV.resize(norb);
  ddb.d2psiV.resize(norb);

  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.create({3});
  ddb.recompute(elec);

  Matrix<ValueType> b;
  b.resize(3, 3);

  b(0, 0) = 0.6159749342;
  b(0, 1) = -0.2408954682;
  b(0, 2) = -0.1646081192;
  b(1, 0) = 0.07923894288;
  b(1, 1) = 0.1496231042;
  b(1, 2) = -0.1428117337;
  b(2, 0) = -0.2974298429;
  b(2, 1) = -0.04586322768;
  b(2, 2) = 0.3927890292;

  check_matrix(ddb.psiM, b);

  ParticleSet::GradType grad;
  PsiValue det_ratio  = ddb.ratioGrad(elec, 0, grad);
  PsiValue det_ratio1 = 0.178276269185;
  CHECK(det_ratio1 == ValueApprox(det_ratio));

  ddb.acceptMove(elec, 0);

  b(0, 0) = 3.455170657;
  b(0, 1) = -1.35124809;
  b(0, 2) = -0.9233316353;
  b(1, 0) = 0.05476311768;
  b(1, 1) = 0.1591951095;
  b(1, 2) = -0.1362710138;
  b(2, 0) = -2.235099338;
  b(2, 1) = 0.7119205298;
  b(2, 2) = 0.9105960265;

  check_matrix(ddb.psiM, b);

  // set virtutal particle position
  PosType newpos(0.3, 0.2, 0.5);

  elec.makeVirtualMoves(newpos);
  std::vector<ValueType> ratios(elec.getTotalNum());
  ddb.evaluateRatiosAlltoOne(elec, ratios);

  CHECK(std::real(ratios[0]) == Approx(1.2070809985));
  CHECK(std::real(ratios[1]) == Approx(0.2498726439));
  CHECK(std::real(ratios[2]) == Approx(-1.3145695364));

  elec.makeMove(0, newpos - elec.R[0]);
  PsiValue ratio_0 = ddb.ratio(elec, 0);
  elec.rejectMove(0);

  CHECK(std::real(ratio_0) == Approx(-0.5343861437));

  VirtualParticleSet VP(elec, 2);
  std::vector<PosType> newpos2(2);
  std::vector<ValueType> ratios2(2);
  newpos2[0] = newpos - elec.R[1];
  newpos2[1] = PosType(0.2, 0.5, 0.3) - elec.R[1];
  VP.makeMoves(elec, 1, newpos2);
  ddb.evaluateRatios(VP, ratios2);

  CHECK(std::real(ratios2[0]) == Approx(0.4880285278));
  CHECK(std::real(ratios2[1]) == Approx(0.9308456444));

  //test acceptMove
  elec.makeMove(1, newpos - elec.R[1]);
  PsiValue ratio_1 = ddb.ratio(elec, 1);
  ddb.acceptMove(elec, 1);
  elec.acceptMove(1);

  CHECK(std::real(ratio_1) == Approx(0.9308456444));
  CHECK(std::real(ddb.get_log_value()) == Approx(1.9891064655));
}

test_DiracDeterminant_second()

void qmcplusplus::test_DiracDeterminant_second

(

const DetMatInvertor

inverter_kind

)

Definition at line 160 of file test_DiracDeterminant.cpp.

References app_log(), CHECK(), check_matrix(), Matrix< T, Alloc >::cols(), LogToValue< T >::convert(), ParticleSet::create(), Matrix< T, Alloc >::data(), exp(), DiracMatrix< T_FP >::invert_transpose(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  auto spo_init  = std::make_unique<FakeSPO>();
  const int norb = 4;
  spo_init->setOrbitalSetSize(norb);
  DET ddb(std::move(spo_init), 0, norb, 1, inverter_kind);
  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());

  // occurs in call to registerData
  ddb.dpsiV.resize(norb);
  ddb.d2psiV.resize(norb);

  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.create({4});
  ddb.recompute(elec);

  Matrix<ValueType> orig_a;
  orig_a.resize(4, 4);
  orig_a = spo->a2;

  for (int i = 0; i < 3; i++)
  {
    for (int j = 0; j < norb; j++)
    {
      orig_a(j, i) = spo->v2(i, j);
    }
  }

  //check_matrix(ddb.psiM, b);
  DiracMatrix<ValueType> dm;

  Matrix<ValueType> a_update1, scratchT;
  a_update1.resize(4, 4);
  scratchT.resize(4, 4);
  a_update1 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update1(j, 0) = spo->v2(0, j);
  }

  Matrix<ValueType> a_update2;
  a_update2.resize(4, 4);
  a_update2 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update2(j, 0) = spo->v2(0, j);
    a_update2(j, 1) = spo->v2(1, j);
  }

  Matrix<ValueType> a_update3;
  a_update3.resize(4, 4);
  a_update3 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update3(j, 0) = spo->v2(0, j);
    a_update3(j, 1) = spo->v2(1, j);
    a_update3(j, 2) = spo->v2(2, j);
  }

  ParticleSet::GradType grad;
  PsiValue det_ratio = ddb.ratioGrad(elec, 0, grad);

  simd::transpose(a_update1.data(), a_update1.rows(), a_update1.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update1;
  dm.invert_transpose(scratchT, a_update1, det_update1);
  PsiValue det_ratio1 = LogToValue<ValueType>::convert(det_update1 - ddb.get_log_value());
#ifdef DUMP_INFO
  app_log() << "det 0 = " << std::exp(ddb.get_log_value()) << std::endl;
  app_log() << "det 1 = " << std::exp(det_update1) << std::endl;
  app_log() << "det ratio 1 = " << det_ratio1 << std::endl;
#endif
  //double det_ratio1 = 0.178276269185;

  CHECK(det_ratio1 == ValueApprox(det_ratio));

  ddb.acceptMove(elec, 0);

  PsiValue det_ratio2 = ddb.ratioGrad(elec, 1, grad);
  LogValue det_update2;
  simd::transpose(a_update2.data(), a_update2.rows(), a_update2.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  dm.invert_transpose(scratchT, a_update2, det_update2);
  PsiValue det_ratio2_val = LogToValue<ValueType>::convert(det_update2 - det_update1);
#ifdef DUMP_INFO
  app_log() << "det 1 = " << std::exp(ddb.get_log_value()) << std::endl;
  app_log() << "det 2 = " << std::exp(det_update2) << std::endl;
  app_log() << "det ratio 2 = " << det_ratio2 << std::endl;
#endif
  //double det_ratio2_val = 0.178276269185;
  CHECK(det_ratio2 == ValueApprox(det_ratio2_val));

  ddb.acceptMove(elec, 1);

  PsiValue det_ratio3 = ddb.ratioGrad(elec, 2, grad);
  LogValue det_update3;
  simd::transpose(a_update3.data(), a_update3.rows(), a_update3.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  dm.invert_transpose(scratchT, a_update3, det_update3);
  PsiValue det_ratio3_val = LogToValue<ValueType>::convert(det_update3 - det_update2);
#ifdef DUMP_INFO
  app_log() << "det 2 = " << std::exp(ddb.get_log_value()) << std::endl;
  app_log() << "det 3 = " << std::exp(det_update3) << std::endl;
  app_log() << "det ratio 3 = " << det_ratio3 << std::endl;
#endif
  CHECK(det_ratio3 == ValueApprox(det_ratio3_val));
  //check_value(det_ratio3, det_ratio3_val);

  ddb.acceptMove(elec, 2);

  simd::transpose(orig_a.data(), orig_a.rows(), orig_a.cols(), scratchT.data(), scratchT.rows(), scratchT.cols());
  dm.invert_transpose(scratchT, orig_a, det_update3);

#ifdef DUMP_INFO
  app_log() << "original " << std::endl;
  app_log() << orig_a << std::endl;
  app_log() << "block update " << std::endl;
  app_log() << ddb.psiM << std::endl;
#endif

  check_matrix(orig_a, ddb.psiM);
}

test_DiracDeterminantBatched_delayed_update()

void qmcplusplus::test_DiracDeterminantBatched_delayed_update	(	int	delay_rank,
		DetMatInvertor	matrix_inverter_kind
	)

Definition at line 275 of file test_DiracDeterminantBatched.cpp.

References app_log(), CHECK(), CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), LogToValue< T >::convert(), ParticleSet::create(), ParticleSet::createResource(), Matrix< T, Alloc >::data(), exp(), DiracMatrix< T_FP >::invert_transpose(), ParticleSet::mw_update(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  using DetType  = DiracDeterminantBatched<PL, ValueType, QMCTraits::QTFull::ValueType>;
  auto spo_init  = std::make_unique<FakeSPO>();
  const int norb = 4;
  spo_init->setOrbitalSetSize(norb);
  DetType ddc(std::move(spo_init), 0, norb, delay_rank, matrix_inverter_kind);
  auto spo = dynamic_cast<FakeSPO*>(ddc.getPhi());

  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.create({4});
  ddc.recompute(elec);

  Matrix<ValueType> orig_a;
  orig_a.resize(4, 4);
  orig_a = spo->a2;

  for (int i = 0; i < 3; i++)
  {
    for (int j = 0; j < norb; j++)
    {
      orig_a(j, i) = spo->v2(i, j);
    }
  }

  //check_matrix(ddc.getPsiMinv(), b);
  DiracMatrix<ValueType> dm;

  Matrix<ValueType> a_update1, scratchT;
  scratchT.resize(4, 4);
  a_update1.resize(4, 4);
  a_update1 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update1(j, 0) = spo->v2(0, j);
  }

  Matrix<ValueType> a_update2;
  a_update2.resize(4, 4);
  a_update2 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update2(j, 0) = spo->v2(0, j);
    a_update2(j, 1) = spo->v2(1, j);
  }

  Matrix<ValueType> a_update3;
  a_update3.resize(4, 4);
  a_update3 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update3(j, 0) = spo->v2(0, j);
    a_update3(j, 1) = spo->v2(1, j);
    a_update3(j, 2) = spo->v2(2, j);
  }


  ParticleSet::GradType grad;
  PsiValue det_ratio = ddc.ratioGrad(elec, 0, grad);

  simd::transpose(a_update1.data(), a_update1.rows(), a_update1.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update1;
  dm.invert_transpose(scratchT, a_update1, det_update1);
  PsiValue det_ratio1 = LogToValue<ValueType>::convert(det_update1 - ddc.get_log_value());
#ifdef DUMP_INFO
  app_log() << "det 0 = " << std::exp(ddc.get_log_value()) << std::endl;
  app_log() << "det 1 = " << std::exp(det_update1) << std::endl;
  app_log() << "det ratio 1 = " << det_ratio1 << std::endl;
#endif
  //double det_ratio1 = 0.178276269185;

  CHECK(det_ratio1 == ValueApprox(det_ratio));

  // update of Ainv in ddc is delayed
  ddc.acceptMove(elec, 0, true);
  // force update Ainv in ddc using SM-1 code path
  ddc.completeUpdates();

  auto check = checkMatrix(a_update1, ddc.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  grad = ddc.evalGrad(elec, 1);

  PsiValue det_ratio2 = ddc.ratioGrad(elec, 1, grad);
  simd::transpose(a_update2.data(), a_update2.rows(), a_update2.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update2;
  dm.invert_transpose(scratchT, a_update2, det_update2);
  PsiValue det_ratio2_val = LogToValue<ValueType>::convert(det_update2 - det_update1);
#ifdef DUMP_INFO
  app_log() << "det 1 = " << std::exp(ddc.get_log_value()) << std::endl;
  app_log() << "det 2 = " << std::exp(det_update2) << std::endl;
  app_log() << "det ratio 2 = " << det_ratio2 << std::endl;
#endif
  // check ratio computed directly and the one computed by ddc with no delay
  //double det_ratio2_val = 0.178276269185;
  CHECK(det_ratio2 == ValueApprox(det_ratio2_val));

  // update of Ainv in ddc is delayed
  ddc.acceptMove(elec, 1, true);

  grad = ddc.evalGrad(elec, 2);

  PsiValue det_ratio3 = ddc.ratioGrad(elec, 2, grad);
  simd::transpose(a_update3.data(), a_update3.rows(), a_update3.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update3;
  dm.invert_transpose(scratchT, a_update3, det_update3);
  PsiValue det_ratio3_val = LogToValue<ValueType>::convert(det_update3 - det_update2);
#ifdef DUMP_INFO
  app_log() << "det 2 = " << std::exp(ddc.get_log_value()) << std::endl;
  app_log() << "det 3 = " << std::exp(det_update3) << std::endl;
  app_log() << "det ratio 3 = " << det_ratio3 << std::endl;
#endif
  // check ratio computed directly and the one computed by ddc with 1 delay
  CHECK(det_ratio3 == ValueApprox(det_ratio3_val));
  //check_value(det_ratio3, det_ratio3_val);

  // maximal delay reached and Ainv is updated fully
  ddc.acceptMove(elec, 2, true);
  ddc.completeUpdates();

  // fresh invert orig_a
  simd::transpose(orig_a.data(), orig_a.rows(), orig_a.cols(), scratchT.data(), scratchT.rows(), scratchT.cols());
  dm.invert_transpose(scratchT, orig_a, det_update3);

#ifdef DUMP_INFO
  app_log() << "original " << std::endl;
  app_log() << orig_a << std::endl;
  app_log() << "delayed update " << std::endl;
  app_log() << ddc.getPsiMinv() << std::endl;
#endif

  // compare all the elements of get_ref_psiMinv() in ddc and orig_a
  check = checkMatrix(orig_a, ddc.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection wfc_res("test_wfc_res");

  elec.createResource(pset_res);
  ddc.createResource(wfc_res);

  // make a clones
  ParticleSet elec_clone(elec);
  std::unique_ptr<WaveFunctionComponent> ddc_clone(ddc.makeCopy(ddc.getPhi()->makeClone()));
  auto& ddc_clone_ref = dynamic_cast<DetType&>(*ddc_clone);

  // testing batched interfaces
  RefVectorWithLeader<ParticleSet> p_ref_list(elec, {elec, elec_clone});
  RefVectorWithLeader<WaveFunctionComponent> ddc_ref_list(ddc, {ddc, *ddc_clone});

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_ref_list);
  ResourceCollectionTeamLock<WaveFunctionComponent> mw_wfc_lock(wfc_res, ddc_ref_list);

  std::vector<bool> isAccepted(2, true);
  ParticleSet::mw_update(p_ref_list);
  ddc.mw_recompute(ddc_ref_list, p_ref_list, isAccepted);

  std::vector<PsiValue> ratios(2);
  std::vector<GradType> grad_new(2);
  ddc.mw_ratioGrad(ddc_ref_list, p_ref_list, 0, ratios, grad_new);

  CHECK(det_ratio1 == ValueApprox(ratios[0]));
  CHECK(det_ratio1 == ValueApprox(ratios[1]));

  ddc.mw_accept_rejectMove(ddc_ref_list, p_ref_list, 0, isAccepted, true);
  ddc.mw_completeUpdates(ddc_ref_list);

  check = checkMatrix(a_update1, ddc.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  check = checkMatrix(a_update1, ddc_clone_ref.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  ddc.mw_evalGrad(ddc_ref_list, p_ref_list, 1, grad_new);
  ddc.mw_ratioGrad(ddc_ref_list, p_ref_list, 1, ratios, grad_new);

  CHECK(det_ratio2 == ValueApprox(ratios[0]));
  CHECK(det_ratio2 == ValueApprox(ratios[1]));

  ddc.mw_accept_rejectMove(ddc_ref_list, p_ref_list, 1, isAccepted, true);
  ddc.mw_evalGrad(ddc_ref_list, p_ref_list, 2, grad_new);
  ddc.mw_ratioGrad(ddc_ref_list, p_ref_list, 2, ratios, grad_new);

  CHECK(det_ratio3 == ValueApprox(ratios[0]));
  CHECK(det_ratio3 == ValueApprox(ratios[1]));

  ddc.mw_accept_rejectMove(ddc_ref_list, p_ref_list, 2, isAccepted, true);
  ddc.mw_completeUpdates(ddc_ref_list);

  check = checkMatrix(orig_a, ddc.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  check = checkMatrix(orig_a, ddc_clone_ref.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }
}

test_DiracDeterminantBatched_first()

void qmcplusplus::test_DiracDeterminantBatched_first

(

)

Definition at line 37 of file test_DiracDeterminantBatched.cpp.

References ParticleSet::acceptMove(), CHECK(), CHECKED_ELSE(), checkMatrix(), ParticleSet::create(), ParticleSet::getTotalNum(), ParticleSet::makeMove(), VirtualParticleSet::makeMoves(), ParticleSet::makeVirtualMoves(), ParticleSet::R, ParticleSet::rejectMove(), and Matrix< T, Alloc >::resize().

{
  using DetType  = DiracDeterminantBatched<PL, ValueType, QMCTraits::QTFull::ValueType>;
  auto spo_init  = std::make_unique<FakeSPO>();
  const int norb = 3;
  spo_init->setOrbitalSetSize(norb);
  DetType ddb(std::move(spo_init), 0, norb);
  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());

  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.create({3});
  ddb.recompute(elec);

  Matrix<ValueType> b;
  b.resize(3, 3);

  b(0, 0) = 0.6159749342;
  b(0, 1) = -0.2408954682;
  b(0, 2) = -0.1646081192;
  b(1, 0) = 0.07923894288;
  b(1, 1) = 0.1496231042;
  b(1, 2) = -0.1428117337;
  b(2, 0) = -0.2974298429;
  b(2, 1) = -0.04586322768;
  b(2, 2) = 0.3927890292;

  auto check = checkMatrix(b, ddb.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  ParticleSet::GradType grad;
  PsiValue det_ratio  = ddb.ratioGrad(elec, 0, grad);
  PsiValue det_ratio1 = 0.178276269185;
  CHECK(det_ratio1 == ValueApprox(det_ratio));

  ddb.acceptMove(elec, 0);

  b(0, 0) = 3.455170657;
  b(0, 1) = -1.35124809;
  b(0, 2) = -0.9233316353;
  b(1, 0) = 0.05476311768;
  b(1, 1) = 0.1591951095;
  b(1, 2) = -0.1362710138;
  b(2, 0) = -2.235099338;
  b(2, 1) = 0.7119205298;
  b(2, 2) = 0.9105960265;

  check = checkMatrix(b, ddb.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }

  // set virtutal particle position
  PosType newpos(0.3, 0.2, 0.5);

  elec.makeVirtualMoves(newpos);
  std::vector<ValueType> ratios(elec.getTotalNum());
  ddb.evaluateRatiosAlltoOne(elec, ratios);

  CHECK(std::real(ratios[0]) == Approx(1.2070809985));
  CHECK(std::real(ratios[1]) == Approx(0.2498726439));
  CHECK(std::real(ratios[2]) == Approx(-1.3145695364));

  elec.makeMove(0, newpos - elec.R[0]);
  PsiValue ratio_0 = ddb.ratio(elec, 0);
  elec.rejectMove(0);

  CHECK(std::real(ratio_0) == Approx(-0.5343861437));

  VirtualParticleSet VP(elec, 2);
  std::vector<PosType> newpos2(2);
  std::vector<ValueType> ratios2(2);
  newpos2[0] = newpos - elec.R[1];
  newpos2[1] = PosType(0.2, 0.5, 0.3) - elec.R[1];
  VP.makeMoves(elec, 1, newpos2);
  ddb.evaluateRatios(VP, ratios2);

  CHECK(std::real(ratios2[0]) == Approx(0.4880285278));
  CHECK(std::real(ratios2[1]) == Approx(0.9308456444));

  //test acceptMove
  elec.makeMove(1, newpos - elec.R[1]);
  PsiValue ratio_1 = ddb.ratio(elec, 1);
  ddb.acceptMove(elec, 1);
  elec.acceptMove(1);

  CHECK(std::real(ratio_1) == Approx(0.9308456444));
  CHECK(std::real(ddb.get_log_value()) == Approx(1.9891064655));
}

test_DiracDeterminantBatched_second()

void qmcplusplus::test_DiracDeterminantBatched_second

(

)

Definition at line 140 of file test_DiracDeterminantBatched.cpp.

References app_log(), CHECK(), CHECKED_ELSE(), checkMatrix(), Matrix< T, Alloc >::cols(), LogToValue< T >::convert(), ParticleSet::create(), Matrix< T, Alloc >::data(), exp(), DiracMatrix< T_FP >::invert_transpose(), Matrix< T, Alloc >::resize(), Matrix< T, Alloc >::rows(), and qmcplusplus::simd::transpose().

{
  using DetType  = DiracDeterminantBatched<PL, ValueType, QMCTraits::QTFull::ValueType>;
  auto spo_init  = std::make_unique<FakeSPO>();
  const int norb = 4;
  spo_init->setOrbitalSetSize(norb);
  DetType ddb(std::move(spo_init), 0, norb);
  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());

  const SimulationCell simulation_cell;
  ParticleSet elec(simulation_cell);

  elec.create({4});
  ddb.recompute(elec);

  Matrix<ValueType> orig_a;
  orig_a.resize(4, 4);
  orig_a = spo->a2;

  for (int i = 0; i < 3; i++)
  {
    for (int j = 0; j < norb; j++)
    {
      orig_a(j, i) = spo->v2(i, j);
    }
  }

  //check_matrix(ddb.getPsiMinv(), b);
  DiracMatrix<ValueType> dm;

  Matrix<ValueType> a_update1, scratchT;
  a_update1.resize(4, 4);
  scratchT.resize(4, 4);
  a_update1 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update1(j, 0) = spo->v2(0, j);
  }

  Matrix<ValueType> a_update2;
  a_update2.resize(4, 4);
  a_update2 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update2(j, 0) = spo->v2(0, j);
    a_update2(j, 1) = spo->v2(1, j);
  }

  Matrix<ValueType> a_update3;
  a_update3.resize(4, 4);
  a_update3 = spo->a2;
  for (int j = 0; j < norb; j++)
  {
    a_update3(j, 0) = spo->v2(0, j);
    a_update3(j, 1) = spo->v2(1, j);
    a_update3(j, 2) = spo->v2(2, j);
  }

  ParticleSet::GradType grad;
  PsiValue det_ratio = ddb.ratioGrad(elec, 0, grad);

  simd::transpose(a_update1.data(), a_update1.rows(), a_update1.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  LogValue det_update1;
  dm.invert_transpose(scratchT, a_update1, det_update1);
  PsiValue det_ratio1 = LogToValue<ValueType>::convert(det_update1 - ddb.get_log_value());
#ifdef DUMP_INFO
  app_log() << "det 0 = " << std::exp(ddb.get_log_value()) << std::endl;
  app_log() << "det 1 = " << std::exp(det_update1) << std::endl;
  app_log() << "det ratio 1 = " << det_ratio1 << std::endl;
#endif
  //double det_ratio1 = 0.178276269185;

  CHECK(det_ratio1 == ValueApprox(det_ratio));

  ddb.acceptMove(elec, 0);

  PsiValue det_ratio2 = ddb.ratioGrad(elec, 1, grad);
  LogValue det_update2;
  simd::transpose(a_update2.data(), a_update2.rows(), a_update2.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  dm.invert_transpose(scratchT, a_update2, det_update2);
  PsiValue det_ratio2_val = LogToValue<ValueType>::convert(det_update2 - det_update1);
#ifdef DUMP_INFO
  app_log() << "det 1 = " << std::exp(ddb.get_log_value()) << std::endl;
  app_log() << "det 2 = " << std::exp(det_update2) << std::endl;
  app_log() << "det ratio 2 = " << det_ratio2 << std::endl;
#endif
  //double det_ratio2_val = 0.178276269185;
  CHECK(det_ratio2 == ValueApprox(det_ratio2_val));

  ddb.acceptMove(elec, 1);

  PsiValue det_ratio3 = ddb.ratioGrad(elec, 2, grad);
  LogValue det_update3;
  simd::transpose(a_update3.data(), a_update3.rows(), a_update3.cols(), scratchT.data(), scratchT.rows(),
                  scratchT.cols());
  dm.invert_transpose(scratchT, a_update3, det_update3);
  PsiValue det_ratio3_val = LogToValue<ValueType>::convert(det_update3 - det_update2);
#ifdef DUMP_INFO
  app_log() << "det 2 = " << std::exp(ddb.get_log_value()) << std::endl;
  app_log() << "det 3 = " << std::exp(det_update3) << std::endl;
  app_log() << "det ratio 3 = " << det_ratio3 << std::endl;
#endif
  CHECK(det_ratio3 == ValueApprox(det_ratio3_val));
  //check_value(det_ratio3, det_ratio3_val);

  ddb.acceptMove(elec, 2);

  simd::transpose(orig_a.data(), orig_a.rows(), orig_a.cols(), scratchT.data(), scratchT.rows(), scratchT.cols());
  dm.invert_transpose(scratchT, orig_a, det_update3);

#ifdef DUMP_INFO
  app_log() << "original " << std::endl;
  app_log() << orig_a << std::endl;
  app_log() << "block update " << std::endl;
  app_log() << ddb.getPsiMinv() << std::endl;
#endif

  auto check = checkMatrix(orig_a, ddb.get_psiMinv());
  CHECKED_ELSE(check.result) { FAIL(check.result_message); }
}

test_distance_fcc_pbc_z_batched_APIs()

void qmcplusplus::test_distance_fcc_pbc_z_batched_APIs

(

DynamicCoordinateKind

test_kind

)

Definition at line 612 of file test_distance_table.cpp.

References ParticleSet::accept_rejectMove(), ParticleSet::addTable(), CHECK(), ParticleSet::createResource(), ParticleSet::donePbyP(), ParticleSet::getDistTableAA(), ParticleSet::makeMove(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_donePbyP(), ParticleSet::mw_makeMove(), NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP, parse_electron_ion_pbc_z(), parse_pbc_fcc_lattice(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  // test that particle distances are properly calculated under periodic boundary condition
  // There are many details in this example, but the main idea is simple: When a particle is moved by a full lattice vector, no distance should change.

  const SimulationCell simulation_cell(parse_pbc_fcc_lattice());
  ParticleSet ions(simulation_cell), electrons(simulation_cell, test_kind);
  parse_electron_ion_pbc_z(ions, electrons);

  // calculate particle distances
  ions.update();
  const int ee_tid = electrons.addTable(electrons, DTModes::NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP);
  // get target particle set's distance table data
  const auto& ee_dtable = electrons.getDistTableAA(ee_tid);
  CHECK(ee_dtable.getName() == "e_e");
  electrons.update();

  // shift electron 0 a bit to avoid box edges.
  ParticleSet::SingleParticlePos shift(0.1, 0.2, -0.1);
  electrons.makeMove(0, shift);
  electrons.accept_rejectMove(0, true, false);
  electrons.donePbyP();

  ParticleSet electrons_clone(electrons);
  RefVectorWithLeader<ParticleSet> p_list(electrons);
  p_list.push_back(electrons);
  p_list.push_back(electrons_clone);

  ResourceCollection pset_res("test_pset_res");
  electrons.createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);

  std::vector<ParticleSet::SingleParticlePos> disp{{0.2, 0.1, 0.3}, {0.2, 0.1, 0.3}};

  ParticleSet::mw_makeMove(p_list, 0, disp);
  ParticleSet::mw_accept_rejectMove(p_list, 0, {true, true}, true);
  ParticleSet::mw_makeMove(p_list, 1, disp);
  ParticleSet::mw_accept_rejectMove(p_list, 1, {false, false}, true);

  ParticleSet::mw_donePbyP(p_list);
  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
} // test_distance_pbc_z_batched_APIs

test_distance_pbc_z_batched_APIs()

void qmcplusplus::test_distance_pbc_z_batched_APIs

(

DynamicCoordinateKind

test_kind

)

Definition at line 566 of file test_distance_table.cpp.

References ParticleSet::accept_rejectMove(), ParticleSet::addTable(), CHECK(), ParticleSet::createResource(), ParticleSet::donePbyP(), ParticleSet::getDistTableAA(), ParticleSet::makeMove(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_donePbyP(), ParticleSet::mw_makeMove(), NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP, parse_electron_ion_pbc_z(), parse_pbc_lattice(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  // test that particle distances are properly calculated under periodic boundary condition
  // There are many details in this example, but the main idea is simple: When a particle is moved by a full lattice vector, no distance should change.

  const SimulationCell simulation_cell(parse_pbc_lattice());
  ParticleSet ions(simulation_cell), electrons(simulation_cell, test_kind);
  parse_electron_ion_pbc_z(ions, electrons);

  // calculate particle distances
  ions.update();
  const int ee_tid = electrons.addTable(electrons, DTModes::NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP);
  // get target particle set's distance table data
  const auto& ee_dtable = electrons.getDistTableAA(ee_tid);
  CHECK(ee_dtable.getName() == "e_e");
  electrons.update();

  // shift electron 0 a bit to avoid box edges.
  ParticleSet::SingleParticlePos shift(0.1, 0.2, -0.1);
  electrons.makeMove(0, shift);
  electrons.accept_rejectMove(0, true, false);
  electrons.donePbyP();

  ParticleSet electrons_clone(electrons);
  RefVectorWithLeader<ParticleSet> p_list(electrons);
  p_list.push_back(electrons);
  p_list.push_back(electrons_clone);

  ResourceCollection pset_res("test_pset_res");
  electrons.createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);

  std::vector<ParticleSet::SingleParticlePos> disp{{0.2, 0.1, 0.3}, {0.2, 0.1, 0.3}};

  ParticleSet::mw_makeMove(p_list, 0, disp);
  ParticleSet::mw_accept_rejectMove(p_list, 0, {true, true}, true);
  ParticleSet::mw_makeMove(p_list, 1, disp);
  ParticleSet::mw_accept_rejectMove(p_list, 1, {false, false}, true);

  ParticleSet::mw_donePbyP(p_list);
  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
} // test_distance_pbc_z_batched_APIs

test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST()

void qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST

(

DynamicCoordinateKind

test_kind

)

Definition at line 666 of file test_distance_table.cpp.

References ParticleSet::accept_rejectMove(), ParticleSet::addTable(), CHECK(), ParticleSet::createResource(), ParticleSet::donePbyP(), ParticleSet::getDistTableAA(), ParticleSet::makeMove(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_makeMove(), NEED_TEMP_DATA_ON_HOST, parse_electron_ion_pbc_z(), parse_pbc_lattice(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  // test that particle distances are properly calculated under periodic boundary condition
  // There are many details in this example, but the main idea is simple: When a particle is moved by a full lattice vector, no distance should change.

  const SimulationCell simulation_cell(parse_pbc_lattice());
  ParticleSet ions(simulation_cell), electrons(simulation_cell, test_kind);
  parse_electron_ion_pbc_z(ions, electrons);

  // calculate particle distances
  ions.update();
  const int ee_tid = electrons.addTable(electrons, DTModes::NEED_TEMP_DATA_ON_HOST);
  // get target particle set's distance table data
  const auto& ee_dtable = electrons.getDistTableAA(ee_tid);
  CHECK(ee_dtable.getName() == "e_e");
  electrons.update();

  // shift electron 0 a bit to avoid box edges.
  ParticleSet::SingleParticlePos shift(0.1, 0.2, -0.1);
  electrons.makeMove(0, shift);
  electrons.accept_rejectMove(0, true, false);
  electrons.donePbyP();

  ParticleSet electrons_clone(electrons);
  RefVectorWithLeader<ParticleSet> p_list(electrons);
  p_list.push_back(electrons);
  p_list.push_back(electrons_clone);

  ResourceCollection pset_res("test_pset_res");
  electrons.createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);

  std::vector<ParticleSet::SingleParticlePos> disp{{0.2, 0.1, 0.3}, {0.2, 0.1, 0.3}};

  ParticleSet::mw_makeMove(p_list, 0, disp);
  CHECK(ee_dtable.getTempDists()[1] == Approx(2.7239676944));
  CHECK(ee_dtable.getTempDispls()[1][0] == Approx(2.7));
  CHECK(ee_dtable.getTempDispls()[1][1] == Approx(-0.3));
  CHECK(ee_dtable.getTempDispls()[1][2] == Approx(-0.2));
  CHECK(ee_dtable.getOldDists()[1] == Approx(2.908607914));
  CHECK(ee_dtable.getOldDispls()[1][0] == Approx(2.9));
  CHECK(ee_dtable.getOldDispls()[1][1] == Approx(-0.2));
  CHECK(ee_dtable.getOldDispls()[1][2] == Approx(0.1));
  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));
  ParticleSet::mw_accept_rejectMove(p_list, 0, {true, true}, true);

  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.908607914));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.9));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.2));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(-0.1));

  ParticleSet::mw_makeMove(p_list, 1, disp);
  ParticleSet::mw_accept_rejectMove(p_list, 1, {false, false}, true);
  CHECK(ee_dtable.getDistRow(1)[0] == Approx(2.7239676944));
  CHECK(ee_dtable.getDisplRow(1)[0][0] == Approx(-2.7));
  CHECK(ee_dtable.getDisplRow(1)[0][1] == Approx(0.3));
  CHECK(ee_dtable.getDisplRow(1)[0][2] == Approx(0.2));
} // test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST

test_e2iphi()

void qmcplusplus::test_e2iphi

(

)

Definition at line 24 of file test_e2iphi.cpp.

References CHECK(), cos(), eval_e2iphi(), qmcplusplus::Units::force::N, and sin().

{
  T phi[N];
  T vcos[N];
  T vsin[N];
  for (int i = 0; i < N; i++)
  {
    phi[i] = 0.2 * i;
  }

  eval_e2iphi(N, phi, vcos, vsin);

  for (int i = 0; i < N; i++)
  {
    CHECK(vcos[i] == Approx(std::cos(phi[i])));
    CHECK(vsin[i] == Approx(std::sin(phi[i])));
  }
}

test_EtOH_mw()

void qmcplusplus::test_EtOH_mw

(

bool

transform

)

Definition at line 285 of file test_MO.cpp.

References castCharToXMLChar(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), QMCTraits::DIM, doc, qmcplusplus::Units::charge::e, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), okay, Libxml2Document::parse(), ParticleSet::R, XMLParticleParser::readXML(), REQUIRE(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  // set up ion particle set as normal
  Communicate* c = OHMMS::Controller;

  Libxml2Document doc;
  bool okay = doc.parse("ethanol.structure.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  const SimulationCell simulation_cell;
  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& ions(*ions_ptr);
  XMLParticleParser parse_ions(ions);
  OhmmsXPathObject particleset_ion("//particleset[@name='ion0']", doc.getXPathContext());
  REQUIRE(particleset_ion.size() == 1);
  parse_ions.readXML(particleset_ion[0]);

  REQUIRE(ions.groups() == 3);
  REQUIRE(ions.R.size() == 9);
  ions.update();

  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& elec(*elec_ptr);
  XMLParticleParser parse_elec(elec);
  OhmmsXPathObject particleset_elec("//particleset[@name='e']", doc.getXPathContext());
  REQUIRE(particleset_elec.size() == 1);
  parse_elec.readXML(particleset_elec[0]);

  REQUIRE(elec.groups() == 2);
  REQUIRE(elec.R.size() == 26);

  elec.R = 0.0;

  elec.addTable(ions);
  elec.update();

  Libxml2Document doc2;
  okay = doc2.parse("ethanol.wfnoj.xml");
  REQUIRE(okay);
  xmlNodePtr root2 = doc2.getRoot();

  WaveFunctionComponentBuilder::PSetMap particle_set_map;
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

  SPOSetBuilderFactory bf(c, elec, particle_set_map);

  OhmmsXPathObject MO_base("//determinantset", doc2.getXPathContext());
  REQUIRE(MO_base.size() == 1);
  if (!transform)
  {
    // input file is set to transform GTO's to numerical orbitals by default
    // use direct evaluation of GTO's
    xmlSetProp(MO_base[0], castCharToXMLChar("transform"), castCharToXMLChar("no"));
    xmlSetProp(MO_base[0], castCharToXMLChar("key"), castCharToXMLChar("GTO"));
  }

  xmlSetProp(MO_base[0], castCharToXMLChar("cuspCorrection"), castCharToXMLChar("no"));

  const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
  auto& bb(*bb_ptr);

  OhmmsXPathObject slater_base("//determinant", doc2.getXPathContext());
  auto sposet = bb.createSPOSet(slater_base[0]);


  //std::cout << "basis set size = " << sposet->getBasisSetSize() << std::endl;
  size_t n_mo = sposet->getOrbitalSetSize();
  SPOSet::ValueVector psiref_0(n_mo);
  SPOSet::GradVector dpsiref_0(n_mo);
  SPOSet::ValueVector d2psiref_0(n_mo);
  // Call makeMove to compute the distances
  //ParticleSet::SingleParticlePos newpos(0.0001, 0.0, 0.0);
  //elec.makeMove(0, newpos);
  //elec.update();
  elec.R[0] = {0.0001, 0.0, 0.0};
  elec.update();
  // set up second walkers
  // auto elec2 = elec.makeClone();
  sposet->evaluateVGL(elec, 0, psiref_0, dpsiref_0, d2psiref_0);

  CHECK(std::real(psiref_0[0]) == Approx(-0.001664403313));
  CHECK(std::real(psiref_0[1]) == Approx(0.01579976715));
  CHECK(std::real(dpsiref_0[0][0]) == Approx(-0.0001961749098));
  CHECK(std::real(dpsiref_0[0][1]) == Approx(0.003340392074));
  CHECK(std::real(dpsiref_0[0][2]) == Approx(9.461877818e-05));
  CHECK(std::real(dpsiref_0[1][0]) == Approx(-0.005476152264));
  CHECK(std::real(dpsiref_0[1][1]) == Approx(-0.06648077046));
  CHECK(std::real(dpsiref_0[1][2]) == Approx(2.086541402e-05));
  CHECK(std::real(d2psiref_0[0]) == Approx(0.01071299243));
  CHECK(std::real(d2psiref_0[1]) == Approx(0.4121970776));

  //ParticleSet::SingleParticlePos newpos2(0.0, 0.04, 0.02);
  //elec.makeMove(1, newpos2);
  elec.R[1] = {0.0, 0.04, 0.02};
  elec.update();
  SPOSet::ValueVector psiref_1(n_mo);
  SPOSet::GradVector dpsiref_1(n_mo);
  SPOSet::ValueVector d2psiref_1(n_mo);
  sposet->evaluateVGL(elec, 1, psiref_1, dpsiref_1, d2psiref_1);

  CHECK(std::real(psiref_1[0]) == Approx(-0.001528135727));
  CHECK(std::real(psiref_1[0]) == Approx(-0.001528135727));
  CHECK(std::real(psiref_1[1]) == Approx(0.01351541907));
  CHECK(std::real(d2psiref_1[0]) == Approx(0.01001796854));
  CHECK(std::real(d2psiref_1[1]) == Approx(0.2912963205));
  CHECK(std::real(dpsiref_1[0][0]) == Approx(-0.0004235196101));
  CHECK(std::real(dpsiref_1[0][1]) == Approx(0.003351193375));
  CHECK(std::real(dpsiref_1[0][2]) == Approx(0.0001374796409));
  CHECK(std::real(dpsiref_1[1][0]) == Approx(-0.003873067027));
  CHECK(std::real(dpsiref_1[1][1]) == Approx(-0.0483167767));
  CHECK(std::real(dpsiref_1[1][2]) == Approx(-0.0008320732335));

  // vectors of SPOSets, ParticleSets, V/G/L (leading dim of each == nwalkers)
  RefVectorWithLeader<SPOSet> spo_list(*sposet);
  std::unique_ptr<SPOSet> sposet_2(sposet->makeClone());
  spo_list.push_back(*sposet_2);
  spo_list.push_back(*sposet);
  // second walker
  // exchange positions
  ParticleSet elec_2(elec);
  elec_2.R[0] = elec.R[1];
  elec_2.R[1] = elec.R[0];
  elec_2.update();
  RefVectorWithLeader<ParticleSet> P_list(elec);
  P_list.push_back(elec);
  P_list.push_back(elec_2);
  // create V,G,L arrays for walker 1
  SPOSet::ValueVector psi_1(n_mo);
  SPOSet::GradVector dpsi_1(n_mo);
  SPOSet::ValueVector d2psi_1(n_mo);
  SPOSet::ValueVector psi_2(n_mo);
  SPOSet::GradVector dpsi_2(n_mo);
  SPOSet::ValueVector d2psi_2(n_mo);
  RefVector<SPOSet::ValueVector> psi_list   = {psi_1, psi_2};
  RefVector<SPOSet::GradVector> dpsi_list   = {dpsi_1, dpsi_2};
  RefVector<SPOSet::ValueVector> d2psi_list = {d2psi_1, d2psi_2};

  size_t nw = psi_list.size();
  SPOSet::ValueVector psi_v_1(n_mo);
  SPOSet::ValueVector psi_v_2(n_mo);
  RefVector<SPOSet::ValueVector> psi_v_list{psi_v_1, psi_v_2};

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec.createResource(pset_res);
  sposet->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, P_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

  sposet->mw_evaluateVGL(spo_list, P_list, 0, psi_list, dpsi_list, d2psi_list);
  sposet->mw_evaluateValue(spo_list, P_list, 0, psi_v_list);

  for (size_t iorb = 0; iorb < n_mo; iorb++)
  {
    for (size_t iw = 0; iw < nw; iw++)
    {
      // test values from OffloadMWVArray impl.
      CHECK(std::real(psi_v_list[iw].get()[iorb]) == Approx(psi_list[iw].get()[iorb]));
    }
    CHECK(std::real(psi_v_list[0].get()[iorb]) == Approx(psiref_0[iorb]));
    CHECK(std::real(psi_v_list[1].get()[iorb]) == Approx(psiref_1[iorb]));
    CHECK(std::real(psi_list[0].get()[iorb]) == Approx(psiref_0[iorb]));
    CHECK(std::real(psi_list[1].get()[iorb]) == Approx(psiref_1[iorb]));
    CHECK(std::real(d2psi_list[0].get()[iorb]) == Approx(d2psiref_0[iorb]));
    CHECK(std::real(d2psi_list[1].get()[iorb]) == Approx(d2psiref_1[iorb]));
    for (size_t idim = 0; idim < SPOSet::DIM; idim++)
    {
      CHECK(std::real(dpsi_list[0].get()[iorb][idim]) == Approx(dpsiref_0[iorb][idim]));
      CHECK(std::real(dpsi_list[1].get()[iorb][idim]) == Approx(dpsiref_1[iorb][idim]));
    }
  }
}

test_gemm()

void qmcplusplus::test_gemm	(	const int	M,
		const int	N,
		const int	K,
		const char	transa,
		const char	transb
	)

Definition at line 26 of file test_ompBLAS.cpp.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, CHECK(), Vector< T, Alloc >::device_data(), qmcplusplus::ompBLAS::gemm(), BLAS::gemm(), qmcplusplus::ompBLAS::gemm_batched(), imag(), qmcplusplus::Units::energy::K, qmcplusplus::Units::force::N, and Vector< T, Alloc >::updateTo().

{
  const int a0 = transa == 'T' ? M : K;
  const int a1 = transa == 'T' ? K : M;

  const int b0 = transb == 'T' ? K : N;
  const int b1 = transb == 'T' ? N : K;

  using vec_t = Vector<T, OMPallocator<T>>;
  using mat_t = Matrix<T, OMPallocator<T>>;

  ompBLAS::ompBLAS_handle handle;

  mat_t A(a0, a1); // Input matrix
  mat_t B(b0, b1); // Input matrix
  mat_t C(N, M);   // Result matrix ompBLAS
  mat_t D(N, M);   // Result matrix BLAS

  // Fill data
  for (int j = 0; j < a0; j++)
    for (int i = 0; i < a1; i++)
      A[j][i] = i * 3 + j * 4;

  for (int j = 0; j < b0; j++)
    for (int i = 0; i < b1; i++)
      B[j][i] = i * 4 + j * 5;

  A.updateTo();
  B.updateTo();

  T alpha(1);
  T alpha_half(0.5);
  T beta(0);
  T beta1(1);

  // U[X,Y] denotes a row-major matrix U with X rows and Y cols
  // element U(i,j) is located at: U.data() + sizeof(U_type) * (i*ldU + j)
  //
  // A,B,C,D are treated as row-major matrices, but the arguments to gemm are treated as col-major
  // so the call below to ompBLAS::gemm is equivalent to one of the following (with row-major matrices)
  // transa/transb == 'N'/'N':   C[N,M] = A[K,M] * B[N,K]; C = B * A
  // transa/transb == 'N'/'T':   C[N,M] = A[K,M] * B[K,N]; C = B^t * A
  // transa/transb == 'T'/'N':   C[N,M] = A[M,K] * B[N,K]; C = B * A^t
  // transa/transb == 'T'/'T':   C[N,M] = A[M,K] * B[K,N]; C = B^t * A^t

  // alpha 0.5, beta 0
  ompBLAS::gemm(handle, transa, transb, M, N, K, alpha_half, A.device_data(), a1, B.device_data(), b1, beta,
                C.device_data(), M);
  // alpha 0.5, beta 1
  ompBLAS::gemm(handle, transa, transb, M, N, K, alpha_half, A.device_data(), a1, B.device_data(), b1, beta1,
                C.device_data(), M);
  C.updateFrom();

  BLAS::gemm(transa, transb, M, N, K, alpha, A.data(), a1, B.data(), b1, beta, D.data(), M);

  for (int j = 0; j < N; j++)
    for (int i = 0; i < M; i++)
    {
      CHECK(std::real(C[j][i]) == Approx(std::real(D[j][i])));
      CHECK(std::imag(C[j][i]) == Approx(std::imag(D[j][i])));
    }

  mat_t A2(a0, a1); // Input matrix
  mat_t B2(b0, b1); // Input matrix
  mat_t C2(N, M);   // Result matrix ompBLAS
  mat_t D2(N, M);   // Result matrix BLAS

  // Fill data
  for (int j = 0; j < a0; j++)
    for (int i = 0; i < a1; i++)
      A2[j][i] = j * 3 + i * 4;

  for (int j = 0; j < b0; j++)
    for (int i = 0; i < b1; i++)
      B2[j][i] = j * 4 + i * 5;

  A2.updateTo();
  B2.updateTo();

  Vector<const T*, OMPallocator<const T*>> Aarr(2), Barr(2);
  Vector<T*, OMPallocator<T*>> Carr(2);

  Aarr[0] = A2.device_data();
  Aarr[1] = A.device_data();
  Barr[0] = B2.device_data();
  Barr[1] = B.device_data();

  Carr[0] = C.device_data();
  Carr[1] = C2.device_data();

  Aarr.updateTo();
  Barr.updateTo();
  Carr.updateTo();

  // alpha 0.5, beta 0
  ompBLAS::gemm_batched(handle, transa, transb, M, N, K, alpha_half, Aarr.device_data(), a1, Barr.device_data(), b1,
                        beta, Carr.device_data(), M, 2);
  // alpha 0.5, beta 1
  ompBLAS::gemm_batched(handle, transa, transb, M, N, K, alpha_half, Aarr.device_data(), a1, Barr.device_data(), b1,
                        beta1, Carr.device_data(), M, 2);
  C.updateFrom();
  C2.updateFrom();

  BLAS::gemm(transa, transb, M, N, K, alpha, A2.data(), a1, B2.data(), b1, beta, D2.data(), M);

  for (int j = 0; j < N; j++)
    for (int i = 0; i < M; i++)
    {
      CHECK(std::real(C2[j][i]) == Approx(std::real(D[j][i])));
      CHECK(std::imag(C2[j][i]) == Approx(std::imag(D[j][i])));
    }

  for (int j = 0; j < N; j++)
    for (int i = 0; i < M; i++)
    {
      CHECK(std::real(C[j][i]) == Approx(std::real(D2[j][i])));
      CHECK(std::imag(C[j][i]) == Approx(std::imag(D2[j][i])));
    }
}

test_gemm_cases()

void qmcplusplus::test_gemm_cases

(

)

Definition at line 139 of file test_AccelBLAS.cpp.

References qmcplusplus::Units::energy::K, and qmcplusplus::Units::force::N.

{
  const int M = 29;
  const int N = 31;
  const int K = 23;

  // Non-batched test
  std::cout << "Testing NN gemm" << std::endl;
  test_one_gemm<PL, float>(M, N, K, 'N', 'N');
  test_one_gemm<PL, double>(M, N, K, 'N', 'N');
#if defined(QMC_COMPLEX)
  test_one_gemm<PL, std::complex<float>>(N, M, K, 'N', 'N');
  test_one_gemm<PL, std::complex<double>>(N, M, K, 'N', 'N');
#endif
  std::cout << "Testing NT gemm" << std::endl;
  test_one_gemm<PL, float>(M, N, K, 'N', 'T');
  test_one_gemm<PL, double>(M, N, K, 'N', 'T');
#if defined(QMC_COMPLEX)
  test_one_gemm<PL, std::complex<float>>(N, M, K, 'N', 'T');
  test_one_gemm<PL, std::complex<double>>(N, M, K, 'N', 'T');
#endif
  std::cout << "Testing TN gemm" << std::endl;
  test_one_gemm<PL, float>(M, N, K, 'T', 'N');
  test_one_gemm<PL, double>(M, N, K, 'T', 'N');
#if defined(QMC_COMPLEX)
  test_one_gemm<PL, std::complex<float>>(N, M, K, 'T', 'N');
  test_one_gemm<PL, std::complex<double>>(N, M, K, 'T', 'N');
#endif
  std::cout << "Testing TT gemm" << std::endl;
  test_one_gemm<PL, float>(M, N, K, 'T', 'T');
  test_one_gemm<PL, double>(M, N, K, 'T', 'T');
#if defined(QMC_COMPLEX)
  test_one_gemm<PL, std::complex<float>>(N, M, K, 'T', 'T');
  test_one_gemm<PL, std::complex<double>>(N, M, K, 'T', 'T');
#endif
}

test_gemv()

void test_gemv	(	const int	M_b,
		const int	N_b,
		const char	trans
	)

Definition at line 184 of file test_ompBLAS.cpp.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, CHECK(), TinyVector< T, D >::data(), qmcplusplus::ompBLAS::gemv(), BLAS::gemv(), BLAS::gemv_trans(), and qmcplusplus::Units::force::N.

{
  const int M = trans == 'T' ? M_b : N_b;
  const int N = trans == 'T' ? N_b : M_b;

  using vec_t = Vector<T, OMPallocator<T>>;
  using mat_t = Matrix<T, OMPallocator<T>>;

  ompBLAS::ompBLAS_handle handle;

  vec_t A(N);        // Input vector
  mat_t B(M_b, N_b); // Input matrix
  vec_t C(M);        // Result vector ompBLAS
  vec_t D(M);        // Result vector BLAS

  // Fill data
  for (int i = 0; i < N; i++)
    A[i] = i;

  for (int j = 0; j < M_b; j++)
    for (int i = 0; i < N_b; i++)
      B[j][i] = i + j * 2;

  // Fill C and D with 0
  for (int i = 0; i < M; i++)
    C[i] = D[i] = T(0);

  A.updateTo();
  B.updateTo();
  C.updateTo();

  T alpha(1);
  T beta(0);

  // in Fortran, B[M][N] is viewed as B^T
  // when trans == 'T', the actual calculation is B * A[N] = C[M]
  // when trans == 'N', the actual calculation is B^T * A[M] = C[N]
  ompBLAS::gemv(handle, trans, N_b, M_b, alpha, B.device_data(), N_b, A.device_data(), 1, beta, C.device_data(), 1);
  C.updateFrom();

  if (trans == 'T')
    BLAS::gemv_trans(M_b, N_b, B.data(), A.data(), D.data());
  else
    BLAS::gemv(M_b, N_b, B.data(), A.data(), D.data());

  for (int index = 0; index < M; index++)
    CHECK(C[index] == D[index]);
}

test_gemv_batched()

void test_gemv_batched	(	const int	M_b,
		const int	N_b,
		const char	trans,
		const int	batch_count
	)

Definition at line 234 of file test_ompBLAS.cpp.

References CHECK(), Vector< T, Alloc >::data(), Vector< T, Alloc >::device_data(), BLAS::gemv(), qmcplusplus::ompBLAS::gemv_batched(), BLAS::gemv_trans(), qmcplusplus::Units::force::N, Vector< T, Alloc >::resize(), and Vector< T, Alloc >::updateTo().

{
  const int M = trans == 'T' ? M_b : N_b;
  const int N = trans == 'T' ? N_b : M_b;

  using vec_t = Vector<T, OMPallocator<T>>;
  using mat_t = Matrix<T, OMPallocator<T>>;

  ompBLAS::ompBLAS_handle handle;

  // Create input vector
  std::vector<vec_t> As;
  Vector<const T*, OMPallocator<const T*>> Aptrs;

  // Create input matrix
  std::vector<mat_t> Bs;
  Vector<const T*, OMPallocator<const T*>> Bptrs;

  // Create output vector (ompBLAS)
  std::vector<vec_t> Cs;
  Vector<T*, OMPallocator<T*>> Cptrs;

  // Create output vector (BLAS)
  std::vector<vec_t> Ds;
  Vector<T*, OMPallocator<T*>> Dptrs;

  // Resize pointer vectors
  Aptrs.resize(batch_count);
  Bptrs.resize(batch_count);
  Cptrs.resize(batch_count);
  Dptrs.resize(batch_count);

  // Resize data vectors
  As.resize(batch_count);
  Bs.resize(batch_count);
  Cs.resize(batch_count);
  Ds.resize(batch_count);

  // Fill data
  for (int batch = 0; batch < batch_count; batch++)
  {
    handle = batch;

    As[batch].resize(N);
    Aptrs[batch] = As[batch].device_data();

    Bs[batch].resize(M_b, N_b);
    Bptrs[batch] = Bs[batch].device_data();

    Cs[batch].resize(M);
    Cptrs[batch] = Cs[batch].device_data();

    Ds[batch].resize(M);
    Dptrs[batch] = Ds[batch].data();

    for (int i = 0; i < N; i++)
      As[batch][i] = i;

    for (int j = 0; j < M_b; j++)
      for (int i = 0; i < N_b; i++)
        Bs[batch][j][i] = i + j * 2;

    for (int i = 0; i < M; i++)
      Cs[batch][i] = Ds[batch][i] = T(0);

    As[batch].updateTo();
    Bs[batch].updateTo();
  }

  Aptrs.updateTo();
  Bptrs.updateTo();
  Cptrs.updateTo();

  // Run tests
  Vector<T, OMPallocator<T>> alpha(batch_count);
  Vector<T, OMPallocator<T>> beta(batch_count);
  Vector<T, OMPallocator<T>> beta1(batch_count);

  for (int batch = 0; batch < batch_count; batch++)
  {
    alpha[batch] = T(0.5);
    beta[batch]  = T(0);
    beta1[batch] = T(1);
  }

  alpha.updateTo();
  beta.updateTo();
  beta1.updateTo();

  // alpha 0.5, beta 0
  ompBLAS::gemv_batched(handle, trans, N_b, M_b, alpha.device_data(), Bptrs.device_data(), N_b, Aptrs.device_data(), 1,
                        beta.device_data(), Cptrs.device_data(), 1, batch_count);
  // alpha 0.5, beta 1
  ompBLAS::gemv_batched(handle, trans, N_b, M_b, alpha.device_data(), Bptrs.device_data(), N_b, Aptrs.device_data(), 1,
                        beta1.device_data(), Cptrs.device_data(), 1, batch_count);

  for (int batch = 0; batch < batch_count; batch++)
  {
    Cs[batch].updateFrom();
    if (trans == 'T')
      BLAS::gemv_trans(M_b, N_b, Bs[batch].data(), As[batch].data(), Ds[batch].data());
    else
      BLAS::gemv(M_b, N_b, Bs[batch].data(), As[batch].data(), Ds[batch].data());

    // Check results
    for (int index = 0; index < M; index++)
      CHECK(Cs[batch][index] == Ds[batch][index]);
  }
}

test_gemv_cases()

void qmcplusplus::test_gemv_cases

(

)

Definition at line 295 of file test_AccelBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M = 137;
  const int N = 79;

  std::cout << "Testing NOTRANS gemv" << std::endl;
  test_one_gemv<PL, float>(M, N, 'N');
  test_one_gemv<PL, double>(M, N, 'N');
#if defined(QMC_COMPLEX)
  test_one_gemv<PL, std::complex<float>>(N, M, 'N');
  test_one_gemv<PL, std::complex<double>>(N, M, 'N');
#endif
  std::cout << "Testing TRANS gemv" << std::endl;
  test_one_gemv<PL, float>(M, N, 'T');
  test_one_gemv<PL, double>(M, N, 'T');
#if defined(QMC_COMPLEX)
  test_one_gemv<PL, std::complex<float>>(N, M, 'T');
  test_one_gemv<PL, std::complex<double>>(N, M, 'T');
#endif
}

test_ger()

void qmcplusplus::test_ger	(	const int	M,
		const int	N
	)

Definition at line 393 of file test_ompBLAS.cpp.

References CHECK(), TinyVector< T, D >::data(), qmcplusplus::ompBLAS::ger(), BLAS::ger(), and qmcplusplus::Units::force::N.

{
  using vec_t = Vector<T, OMPallocator<T>>;
  using mat_t = Matrix<T, OMPallocator<T>>;

  ompBLAS::ompBLAS_handle handle;

  mat_t Ah(M, N); // Input matrix
  mat_t Ad(M, N); // Input matrix
  vec_t x(M);     // Input vector
  vec_t y(N);     // Input vector

  // Fill data
  for (int i = 0; i < M; i++)
    x[i] = i;
  for (int i = 0; i < N; i++)
    y[i] = N - i;

  for (int j = 0; j < M; j++)
    for (int i = 0; i < N; i++)
    {
      Ah[j][i] = i + j * 2;
      Ad[j][i] = i + j * 2;
    }

  Ad.updateTo();
  x.updateTo();
  y.updateTo();

  T alpha(1);

  // in Fortran, B[M][N] is viewed as B^T
  ompBLAS::ger(handle, M, N, alpha, x.device_data(), 1, y.device_data(), 1, Ad.device_data(), M);
  Ad.updateFrom();

  BLAS::ger(M, N, alpha, x.data(), 1, y.data(), 1, Ah.data(), M);

  for (int j = 0; j < M; j++)
    for (int i = 0; i < N; i++)
      CHECK(Ah[j][i] == Ad[j][i]);
}

test_ger_batched()

void test_ger_batched	(	const int	M,
		const int	N,
		const int	batch_count
	)

Definition at line 436 of file test_ompBLAS.cpp.

References CHECK(), Vector< T, Alloc >::data(), Vector< T, Alloc >::device_data(), BLAS::ger(), qmcplusplus::ompBLAS::ger_batched(), qmcplusplus::Units::force::N, Vector< T, Alloc >::resize(), and Vector< T, Alloc >::updateTo().

{
  using vec_t = Vector<T, OMPallocator<T>>;
  using mat_t = Matrix<T, OMPallocator<T>>;

  ompBLAS::ompBLAS_handle handle;

  // Create input vector
  std::vector<vec_t> Xs;
  Vector<const T*, OMPallocator<const T*>> Xptrs;
  std::vector<vec_t> Ys;
  Vector<const T*, OMPallocator<const T*>> Yptrs;

  // Create input matrix
  std::vector<mat_t> Ahs;
  Vector<T*, OMPallocator<T*>> Ahptrs;
  std::vector<mat_t> Ads;
  Vector<T*, OMPallocator<T*>> Adptrs;

  // Resize pointer vectors
  Xptrs.resize(batch_count);
  Yptrs.resize(batch_count);
  Ahptrs.resize(batch_count);
  Adptrs.resize(batch_count);

  // Resize data vectors
  Xs.resize(batch_count);
  Ys.resize(batch_count);
  Ahs.resize(batch_count);
  Ads.resize(batch_count);

  // Fill data
  for (int batch = 0; batch < batch_count; batch++)
  {
    handle = batch;

    Xs[batch].resize(M);
    Xptrs[batch] = Xs[batch].device_data();

    Ys[batch].resize(N);
    Yptrs[batch] = Ys[batch].device_data();

    Ads[batch].resize(M, N);
    Adptrs[batch] = Ads[batch].device_data();

    Ahs[batch].resize(M, N);
    Ahptrs[batch] = Ahs[batch].data();

    // Fill data
    for (int i = 0; i < M; i++)
      Xs[batch][i] = i;
    for (int i = 0; i < N; i++)
      Ys[batch][i] = N - i;

    for (int j = 0; j < M; j++)
      for (int i = 0; i < N; i++)
      {
        Ads[batch][j][i] = i + j * 2;
        Ahs[batch][j][i] = i + j * 2;
      }

    Xs[batch].updateTo();
    Ys[batch].updateTo();
    Ads[batch].updateTo();
  }

  Adptrs.updateTo();
  Xptrs.updateTo();
  Yptrs.updateTo();

  // Run tests
  Vector<T, OMPallocator<T>> alpha(batch_count);

  for (int batch = 0; batch < batch_count; batch++)
  {
    alpha[batch] = T(1);
  }

  alpha.updateTo();

  ompBLAS::ger_batched(handle, M, N, alpha.device_data(), Xptrs.device_data(), 1, Yptrs.device_data(), 1,
                       Adptrs.device_data(), M, batch_count);

  for (int batch = 0; batch < batch_count; batch++)
  {
    Ads[batch].updateFrom();
    BLAS::ger(M, N, alpha[batch], Xs[batch].data(), 1, Ys[batch].data(), 1, Ahs[batch].data(), M);

    // Check results
    for (int j = 0; j < M; j++)
      for (int i = 0; i < N; i++)
        CHECK(Ads[batch][j][i] == Ahs[batch][j][i]);
  }
}

test_ger_cases()

void qmcplusplus::test_ger_cases

(

)

Definition at line 419 of file test_AccelBLAS.cpp.

References qmcplusplus::Units::force::N.

{
  const int M = 137;
  const int N = 79;

  // Batched Test
  std::cout << "Testing ger_batched" << std::endl;
  test_one_ger<PL, float>(M, N);
  test_one_ger<PL, double>(M, N);
#if defined(QMC_COMPLEX)
  test_one_ger<PL, std::complex<float>>(N, M);
  test_one_ger<PL, std::complex<double>>(N, M);
#endif
}

test_HCN()

void qmcplusplus::test_HCN

(

bool

transform

)

Definition at line 595 of file test_MO.cpp.

References castCharToXMLChar(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, qmcplusplus::Units::charge::e, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), okay, Libxml2Document::parse(), XMLParticleParser::readXML(), and REQUIRE().

Referenced by TEST_CASE().

{
  std::ostringstream section_name;
  section_name << "HCN, transform orbitals to grid: " << (transform ? "T" : "F");

  SECTION(section_name.str())
  {
    Communicate* c = OHMMS::Controller;

    Libxml2Document doc;
    bool okay = doc.parse("hcn.structure.xml");
    REQUIRE(okay);
    xmlNodePtr root = doc.getRoot();

    const SimulationCell simulation_cell;
    auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& ions(*ions_ptr);
    XMLParticleParser parse_ions(ions);
    OhmmsXPathObject particleset_ion("//particleset[@name='ion0']", doc.getXPathContext());
    REQUIRE(particleset_ion.size() == 1);
    parse_ions.readXML(particleset_ion[0]);

    REQUIRE(ions.groups() == 3);
    REQUIRE(ions.R.size() == 3);
    ions.update();

    auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& elec(*elec_ptr);
    XMLParticleParser parse_elec(elec);
    OhmmsXPathObject particleset_elec("//particleset[@name='e']", doc.getXPathContext());
    REQUIRE(particleset_elec.size() == 1);
    parse_elec.readXML(particleset_elec[0]);

    REQUIRE(elec.groups() == 2);
    REQUIRE(elec.R.size() == 14);

    elec.R = 0.0;

    elec.addTable(ions);
    elec.update();

    Libxml2Document doc2;
    okay = doc2.parse("hcn.wfnoj.xml");
    REQUIRE(okay);
    xmlNodePtr root2 = doc2.getRoot();

    WaveFunctionComponentBuilder::PSetMap particle_set_map;
    particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
    particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

    SPOSetBuilderFactory bf(c, elec, particle_set_map);

    OhmmsXPathObject MO_base("//determinantset", doc2.getXPathContext());
    REQUIRE(MO_base.size() == 1);

    if (!transform)
    {
      // input file is set to transform GTO's to numerical orbitals by default
      // use direct evaluation of GTO's
      xmlSetProp(MO_base[0], castCharToXMLChar("transform"), castCharToXMLChar("no"));
      xmlSetProp(MO_base[0], castCharToXMLChar("key"), castCharToXMLChar("GTO"));
    }

    const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
    auto& bb(*bb_ptr);

    OhmmsXPathObject slater_base("//determinant", doc2.getXPathContext());
    auto sposet = bb.createSPOSet(slater_base[0]);


    SPOSet::ValueVector values;
    SPOSet::GradVector dpsi;
    SPOSet::ValueVector d2psi;
    values.resize(7);
    dpsi.resize(7);
    d2psi.resize(7);

    ParticleSet::SingleParticlePos newpos;
    elec.makeMove(0, newpos);

    sposet->evaluateValue(elec, 0, values);

    CHECK(values[0] == Approx(0.009452265234));
    CHECK(values[1] == Approx(0.02008357407));
    CHECK(values[2] == Approx(0.4163749594));
    CHECK(values[3] == Approx(-0.08854428343));
    CHECK(values[4] == Approx(0.273158705));
    CHECK(values[5] == Approx(0));
    CHECK(values[6] == Approx(0));

    sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);


    // Generated form gen_mo.py for position [0.0, 0.0, 0.0]
    CHECK(values[0] == Approx(0.009452265234));
    CHECK(dpsi[0][0] == Approx(-0.05400764372));
    CHECK(dpsi[0][1] == Approx(0));
    CHECK(dpsi[0][2] == Approx(0));
    CHECK(d2psi[0] == Approx(0.2532157143));

    CHECK(values[1] == Approx(0.02008357407));
    CHECK(dpsi[1][0] == Approx(0.1009262252));
    CHECK(dpsi[1][1] == Approx(0));
    CHECK(dpsi[1][2] == Approx(0));
    CHECK(d2psi[1] == Approx(0.3423520138));

    CHECK(values[2] == Approx(0.4163749594));
    CHECK(dpsi[2][0] == Approx(-0.1202256419));
    CHECK(dpsi[2][1] == Approx(0));
    CHECK(dpsi[2][2] == Approx(0));
    CHECK(d2psi[2] == Approx(-1.178149899));

    CHECK(values[3] == Approx(-0.08854428343));
    CHECK(dpsi[3][0] == Approx(-0.004505552544));
    CHECK(dpsi[3][1] == Approx(0));
    CHECK(dpsi[3][2] == Approx(0));
    CHECK(d2psi[3] == Approx(0.2838238091));

    CHECK(values[4] == Approx(0.273158705));
    CHECK(dpsi[4][0] == Approx(-0.01125044248));
    CHECK(dpsi[4][1] == Approx(0));
    CHECK(dpsi[4][2] == Approx(0));
    CHECK(d2psi[4] == Approx(-0.9173261582));

    CHECK(values[5] == Approx(0));
    CHECK(dpsi[5][0] == Approx(0));
    CHECK(dpsi[5][1] == Approx(0.4221165864));
    CHECK(dpsi[5][2] == Approx(-0.08191634629));
    CHECK(d2psi[5] == Approx(0));

    CHECK(values[6] == Approx(0));
    CHECK(dpsi[6][0] == Approx(0));
    CHECK(dpsi[6][1] == Approx(0.08191634629));
    CHECK(dpsi[6][2] == Approx(0.4221165864));
    CHECK(d2psi[6] == Approx(0));

    //==========Hessian and Grad Hessian Test==========
    SPOSet::HessVector dhpsi;
    dhpsi.resize(7);

    sposet->evaluateVGH(elec, 0, values, dpsi, dhpsi);

    // Generated from gen_mo.py for position [0.0, 0.0, 0.0]
    CHECK(values[0] == Approx(0.009452265234));
    CHECK(dpsi[0][0] == Approx(-0.05400764372));
    CHECK(dpsi[0][1] == Approx(0));
    CHECK(dpsi[0][2] == Approx(0));
    //Hessian (xx,xy,xz,yy,yz,zz)
    CHECK(dhpsi[0](0, 0) == Approx(0.3523924743));
    CHECK(dhpsi[0](0, 1) == Approx(0));
    CHECK(dhpsi[0](0, 2) == Approx(0));
    CHECK(dhpsi[0](1, 1) == Approx(-0.04958838002));
    CHECK(dhpsi[0](1, 2) == Approx(0));
    CHECK(dhpsi[0](2, 2) == Approx(-0.04958838002));

    /////////////////////////////////////////////////////////////////////////////
    //Now we're going to test the API's called by SPOSet for higher derivatives//
    /////////////////////////////////////////////////////////////////////////////
    SPOSet::ValueMatrix psiM(elec.R.size(), sposet->getOrbitalSetSize());
    SPOSet::GradMatrix dpsiM(elec.R.size(), sposet->getOrbitalSetSize());
    SPOSet::HessMatrix hesspsiV(elec.R.size(), sposet->getOrbitalSetSize());
    SPOSet::GGGMatrix d3psiV(elec.R.size(), sposet->getOrbitalSetSize());

    sposet->evaluate_notranspose(elec, 0, elec.R.size(), psiM, dpsiM, hesspsiV, d3psiV);


    // Generated from gen_mo.py for position [0.0, 0.0, 0.0]
    CHECK(psiM[0][0] == Approx(0.009452265234));
    CHECK(dpsiM[0][0][0] == Approx(-0.05400764372));
    CHECK(dpsiM[0][0][1] == Approx(0));
    CHECK(dpsiM[0][0][2] == Approx(0));
    //Hessian (xx,xy,xz,yy,yz,zz)
    CHECK(hesspsiV[0][0](0, 0) == Approx(0.3523924743));
    CHECK(hesspsiV[0][0](0, 1) == Approx(0));
    CHECK(hesspsiV[0][0](0, 2) == Approx(0));
    CHECK(hesspsiV[0][0](1, 1) == Approx(-0.04958838002));
    CHECK(hesspsiV[0][0](1, 2) == Approx(0));
    CHECK(hesspsiV[0][0](2, 2) == Approx(-0.04958838002));

    //GradHessian (xxx,xxy,xxz,xyy,xyz,xzz,yyy,yyz,yzz,zzz)
    CHECK(d3psiV[0][0][0](0, 0) == Approx(-2.241965465));
    CHECK(d3psiV[0][0][0](0, 1) == Approx(0));
    CHECK(d3psiV[0][0][0](0, 2) == Approx(0));
    CHECK(d3psiV[0][0][0](1, 1) == Approx(0.3714481861));
    CHECK(d3psiV[0][0][0](1, 2) == Approx(0));
    CHECK(d3psiV[0][0][0](2, 2) == Approx(0.3714481861));
    CHECK(d3psiV[0][0][1](1, 1) == Approx(0));
    CHECK(d3psiV[0][0][1](1, 2) == Approx(0));
    CHECK(d3psiV[0][0][1](2, 2) == Approx(0));
    CHECK(d3psiV[0][0][2](2, 2) == Approx(0));

    // Generated from gen_mo.py for position [0.0, 0.0, 0.0]
    CHECK(psiM[0][1] == Approx(0.02008357407));
    CHECK(dpsiM[0][1][0] == Approx(0.1009262252));
    CHECK(dpsiM[0][1][1] == Approx(0));
    CHECK(dpsiM[0][1][2] == Approx(0));
    //Hessian (xx,xy,xz,yy,yz,zz)
    CHECK(hesspsiV[0][1](0, 0) == Approx(0.5298289497));
    CHECK(hesspsiV[0][1](0, 1) == Approx(0));
    CHECK(hesspsiV[0][1](0, 2) == Approx(0));
    CHECK(hesspsiV[0][1](1, 1) == Approx(-0.09373846794));
    CHECK(hesspsiV[0][1](1, 2) == Approx(0));
    CHECK(hesspsiV[0][1](2, 2) == Approx(-0.09373846794));

    //GradHessian (xxx,xxy,xxz,xyy,xyz,xzz,yyy,yyz,yzz,zzz)
    CHECK(d3psiV[0][1][0](0, 0) == Approx(2.594787656));
    CHECK(d3psiV[0][1][0](0, 1) == Approx(0));
    CHECK(d3psiV[0][1][0](0, 2) == Approx(0));
    CHECK(d3psiV[0][1][0](1, 1) == Approx(-0.5720485625));
    CHECK(d3psiV[0][1][0](1, 2) == Approx(0));
    CHECK(d3psiV[0][1][0](2, 2) == Approx(-0.5720485625));
    CHECK(d3psiV[0][1][1](1, 1) == Approx(0));
    CHECK(d3psiV[0][1][1](1, 2) == Approx(0));
    CHECK(d3psiV[0][1][1](2, 2) == Approx(0));
    CHECK(d3psiV[0][1][2](2, 2) == Approx(0));
    // Generated from gen_mo.py for position [0.0, 0.0, 0.0]
    CHECK(psiM[0][2] == Approx(0.4163749594));
    CHECK(dpsiM[0][2][0] == Approx(-0.1202256419));
    CHECK(dpsiM[0][2][1] == Approx(0));
    CHECK(dpsiM[0][2][2] == Approx(0));
    //Hessian (xx,xy,xz,yy,yz,zz)
    CHECK(hesspsiV[0][2](0, 0) == Approx(-0.02607695984));
    CHECK(hesspsiV[0][2](0, 1) == Approx(0));
    CHECK(hesspsiV[0][2](0, 2) == Approx(0));
    CHECK(hesspsiV[0][2](1, 1) == Approx(-0.5760364698));
    CHECK(hesspsiV[0][2](1, 2) == Approx(0));
    CHECK(hesspsiV[0][2](2, 2) == Approx(-0.5760364698));
    //GradHessian (xxx,xxy,xxz,xyy,xyz,xzz,yyy,yyz,yzz,zzz)
    CHECK(d3psiV[0][2][0](0, 0) == Approx(-0.227147312));
    CHECK(d3psiV[0][2][0](0, 1) == Approx(0));
    CHECK(d3psiV[0][2][0](0, 2) == Approx(0));
    CHECK(d3psiV[0][2][0](1, 1) == Approx(0.2992015499));
    CHECK(d3psiV[0][2][0](1, 2) == Approx(0));
    CHECK(d3psiV[0][2][0](2, 2) == Approx(0.2992015499));
    CHECK(d3psiV[0][2][1](1, 1) == Approx(0));
    CHECK(d3psiV[0][2][1](1, 2) == Approx(0));
    CHECK(d3psiV[0][2][1](2, 2) == Approx(0));
    CHECK(d3psiV[0][2][2](2, 2) == Approx(0));


    //Move electron 0 to some nontrivial position:
    ParticleSet::SingleParticlePos disp(0.02, -0.1, 0.05);
    elec.makeMove(0, disp);


    SPOSet::GradMatrix dionpsi(elec.R.size(), sposet->getOrbitalSetSize());
    SPOSet::HessMatrix diongradpsi(elec.R.size(), sposet->getOrbitalSetSize());
    SPOSet::GradMatrix dionlaplpsi(elec.R.size(), sposet->getOrbitalSetSize());

    sposet->evaluateGradSource(elec, 0, elec.R.size(), ions, 0, dionpsi, diongradpsi, dionlaplpsi);

    //============== Ion  0  Component  0 ===================
    CHECK(dionpsi[0][0][0] == Approx(0.0453112082));
    CHECK(diongradpsi[0][0](0, 0) == Approx(-0.2943513994));
    CHECK(diongradpsi[0][0](0, 1) == Approx(0.030468047));
    CHECK(diongradpsi[0][0](0, 2) == Approx(-0.0152340235));
    CHECK(dionlaplpsi[0][0][0] == Approx(1.333755581));
    CHECK(dionpsi[0][1][0] == Approx(-0.0006473819623));
    CHECK(diongradpsi[0][1](0, 0) == Approx(0.0004713407512));
    CHECK(diongradpsi[0][1](0, 1) == Approx(-0.0001254975603));
    CHECK(diongradpsi[0][1](0, 2) == Approx(6.274878013e-05));
    CHECK(dionlaplpsi[0][1][0] == Approx(0.001057940846));
    CHECK(dionpsi[0][2][0] == Approx(0.265578336));
    CHECK(diongradpsi[0][2](0, 0) == Approx(-0.08685804115));
    CHECK(diongradpsi[0][2](0, 1) == Approx(0.05438178417));
    CHECK(diongradpsi[0][2](0, 2) == Approx(-0.02719089209));
    CHECK(dionlaplpsi[0][2][0] == Approx(-1.882489819));
    CHECK(dionpsi[0][3][0] == Approx(-0.06444305979));
    CHECK(diongradpsi[0][3](0, 0) == Approx(-0.002013151923));
    CHECK(diongradpsi[0][3](0, 1) == Approx(-0.002535923431));
    CHECK(diongradpsi[0][3](0, 2) == Approx(0.001267961716));
    CHECK(dionlaplpsi[0][3][0] == Approx(0.4547401581));
    CHECK(dionpsi[0][4][0] == Approx(0.1454357726));
    CHECK(diongradpsi[0][4](0, 0) == Approx(-0.2330499431));
    CHECK(diongradpsi[0][4](0, 1) == Approx(0.09667641762));
    CHECK(diongradpsi[0][4](0, 2) == Approx(-0.04833820881));
    CHECK(dionlaplpsi[0][4][0] == Approx(-0.9197558839));
    CHECK(dionpsi[0][5][0] == Approx(-0.04329985085));
    CHECK(diongradpsi[0][5](0, 0) == Approx(0.09051993304));
    CHECK(diongradpsi[0][5](0, 1) == Approx(0.382375474));
    CHECK(diongradpsi[0][5](0, 2) == Approx(-0.07043361927));
    CHECK(dionlaplpsi[0][5][0] == Approx(0.2201672051));
    CHECK(dionpsi[0][6][0] == Approx(0.01207541177));
    CHECK(diongradpsi[0][6](0, 0) == Approx(-0.02524405435));
    CHECK(diongradpsi[0][6](0, 1) == Approx(0.0800332842));
    CHECK(diongradpsi[0][6](0, 2) == Approx(0.3929818664));
    CHECK(dionlaplpsi[0][6][0] == Approx(-0.0614000824));


    sposet->evaluateGradSource(elec, 0, elec.R.size(), ions, 1, dionpsi, diongradpsi, dionlaplpsi);

    //============== Ion  1  Component  1 ===================
    CHECK(dionpsi[0][0][1] == Approx(0.0001412373768));
    CHECK(diongradpsi[0][0](1, 0) == Approx(0.0001124265646));
    CHECK(diongradpsi[0][0](1, 1) == Approx(-0.001383378615));
    CHECK(diongradpsi[0][0](1, 2) == Approx(-1.449757545e-05));
    CHECK(dionlaplpsi[0][0][1] == Approx(-0.001252043663));
    CHECK(dionpsi[0][1][1] == Approx(-0.01029290716));
    CHECK(diongradpsi[0][1](1, 0) == Approx(-0.06178485148));
    CHECK(diongradpsi[0][1](1, 1) == Approx(0.0971577216));
    CHECK(diongradpsi[0][1](1, 2) == Approx(0.002885675005));
    CHECK(dionlaplpsi[0][1][1] == Approx(-0.1403103458));
    CHECK(dionpsi[0][2][1] == Approx(-0.0230872583));
    CHECK(diongradpsi[0][2](1, 0) == Approx(-0.02537847709));
    CHECK(diongradpsi[0][2](1, 1) == Approx(0.2268946564));
    CHECK(diongradpsi[0][2](1, 2) == Approx(0.001988963201));
    CHECK(dionlaplpsi[0][2][1] == Approx(0.2028851421));
    CHECK(dionpsi[0][3][1] == Approx(0.01850231814));
    CHECK(diongradpsi[0][3](1, 0) == Approx(0.05709948475));
    CHECK(diongradpsi[0][3](1, 1) == Approx(-0.1776515965));
    CHECK(diongradpsi[0][3](1, 2) == Approx(-0.003685792479));
    CHECK(dionlaplpsi[0][3][1] == Approx(-0.1280699725));
    CHECK(dionpsi[0][4][1] == Approx(-0.02136209962));
    CHECK(diongradpsi[0][4](1, 0) == Approx(-0.03836586276));
    CHECK(diongradpsi[0][4](1, 1) == Approx(0.2084578148));
    CHECK(diongradpsi[0][4](1, 2) == Approx(0.002581590766));
    CHECK(dionlaplpsi[0][4][1] == Approx(0.1792683544));
    CHECK(dionpsi[0][5][1] == Approx(-0.1942343714));
    CHECK(diongradpsi[0][5](1, 0) == Approx(-0.3037357197));
    CHECK(diongradpsi[0][5](1, 1) == Approx(-0.09561978734));
    CHECK(diongradpsi[0][5](1, 2) == Approx(0.02118492506));
    CHECK(dionlaplpsi[0][5][1] == Approx(0.6410434658));
    CHECK(dionpsi[0][6][1] == Approx(-0.03930992259));
    CHECK(diongradpsi[0][6](1, 0) == Approx(-0.06331544695));
    CHECK(diongradpsi[0][6](1, 1) == Approx(-0.002807368817));
    CHECK(diongradpsi[0][6](1, 2) == Approx(-0.02801340823));
    CHECK(dionlaplpsi[0][6][1] == Approx(0.1369061053));

    sposet->evaluateGradSource(elec, 0, elec.R.size(), ions, 2, dionpsi, diongradpsi, dionlaplpsi);

    //============== Ion  2  Component  2 ===================
    CHECK(dionpsi[0][0][2] == Approx(1.302648961e-06));
    CHECK(diongradpsi[0][0](2, 0) == Approx(1.865129579e-06));
    CHECK(diongradpsi[0][0](2, 1) == Approx(6.142092043e-08));
    CHECK(diongradpsi[0][0](2, 2) == Approx(2.602225618e-05));
    CHECK(dionlaplpsi[0][0][2] == Approx(1.234692903e-06));
    CHECK(dionpsi[0][1][2] == Approx(3.248738084e-07));
    CHECK(diongradpsi[0][1](2, 0) == Approx(-2.044420189e-06));
    CHECK(diongradpsi[0][1](2, 1) == Approx(-7.011145137e-08));
    CHECK(diongradpsi[0][1](2, 2) == Approx(6.532522353e-06));
    CHECK(dionlaplpsi[0][1][2] == Approx(-6.10958506e-06));
    CHECK(dionpsi[0][2][2] == Approx(3.264249981e-06));
    CHECK(diongradpsi[0][2](2, 0) == Approx(2.820971234e-05));
    CHECK(diongradpsi[0][2](2, 1) == Approx(9.405184964e-07));
    CHECK(diongradpsi[0][2](2, 2) == Approx(6.481420782e-05));
    CHECK(dionlaplpsi[0][2][2] == Approx(5.73961989e-05));
    CHECK(dionpsi[0][3][2] == Approx(0.0001288974413));
    CHECK(diongradpsi[0][3](2, 0) == Approx(0.0002840756879));
    CHECK(diongradpsi[0][3](2, 1) == Approx(9.281700408e-06));
    CHECK(diongradpsi[0][3](2, 2) == Approx(0.002573308008));
    CHECK(dionlaplpsi[0][3][2] == Approx(0.0003025314443));
    CHECK(dionpsi[0][4][2] == Approx(-7.300043903e-05));
    CHECK(diongradpsi[0][4](2, 0) == Approx(-0.0001000016834));
    CHECK(diongradpsi[0][4](2, 1) == Approx(-3.233243534e-06));
    CHECK(diongradpsi[0][4](2, 2) == Approx(-0.001458391774));
    CHECK(dionlaplpsi[0][4][2] == Approx(-3.546690719e-05));
    CHECK(dionpsi[0][5][2] == Approx(2.910525987e-06));
    CHECK(diongradpsi[0][5](2, 0) == Approx(1.307065133e-05));
    CHECK(diongradpsi[0][5](2, 1) == Approx(1.560390706e-06));
    CHECK(diongradpsi[0][5](2, 2) == Approx(-2.92731811e-06));
    CHECK(dionlaplpsi[0][5][2] == Approx(3.797816228e-05));
    CHECK(dionpsi[0][6][2] == Approx(-1.56074936e-05));
    CHECK(diongradpsi[0][6](2, 0) == Approx(-7.009049656e-05));
    CHECK(diongradpsi[0][6](2, 1) == Approx(-2.048666792e-06));
    CHECK(diongradpsi[0][6](2, 2) == Approx(2.967709412e-06));
    CHECK(dionlaplpsi[0][6][2] == Approx(-0.0002018111858));

    //Same tests as before, but for the gradient only.

    sposet->evaluateGradSource(elec, 0, elec.R.size(), ions, 0, dionpsi);
    //============== Ion  0  Component  0 ===================
    CHECK(dionpsi[0][0][0] == Approx(0.0453112082));
    CHECK(dionpsi[0][1][0] == Approx(-0.0006473819623));
    CHECK(dionpsi[0][2][0] == Approx(0.265578336));
    CHECK(dionpsi[0][3][0] == Approx(-0.06444305979));
    CHECK(dionpsi[0][4][0] == Approx(0.1454357726));
    CHECK(dionpsi[0][5][0] == Approx(-0.04329985085));
    CHECK(dionpsi[0][6][0] == Approx(0.01207541177));

    sposet->evaluateGradSource(elec, 0, elec.R.size(), ions, 1, dionpsi);
    //============== Ion  1  Component  1 ===================
    CHECK(dionpsi[0][0][1] == Approx(0.0001412373768));
    CHECK(dionpsi[0][1][1] == Approx(-0.01029290716));
    CHECK(dionpsi[0][2][1] == Approx(-0.0230872583));
    CHECK(dionpsi[0][3][1] == Approx(0.01850231814));
    CHECK(dionpsi[0][4][1] == Approx(-0.02136209962));
    CHECK(dionpsi[0][5][1] == Approx(-0.1942343714));
    CHECK(dionpsi[0][6][1] == Approx(-0.03930992259));

    sposet->evaluateGradSource(elec, 0, elec.R.size(), ions, 2, dionpsi);
    //============== Ion  2  Component  2 ===================
    CHECK(dionpsi[0][0][2] == Approx(1.302648961e-06));
    CHECK(dionpsi[0][1][2] == Approx(3.248738084e-07));
    CHECK(dionpsi[0][2][2] == Approx(3.264249981e-06));
    CHECK(dionpsi[0][3][2] == Approx(0.0001288974413));
    CHECK(dionpsi[0][4][2] == Approx(-7.300043903e-05));
    CHECK(dionpsi[0][5][2] == Approx(2.910525987e-06));
    CHECK(dionpsi[0][6][2] == Approx(-1.56074936e-05));


    //Finally, going to test evaluateGradSourceRow.  Same template and reference
    //values as above.
    SPOSet::GradVector dionpsivec;
    dionpsivec.resize(7);

    sposet->evaluateGradSourceRow(elec, 0, ions, 0, dionpsivec);
    //============== Ion  0  Component  0 ===================
    CHECK(dionpsivec[0][0] == Approx(0.0453112082));
    CHECK(dionpsivec[1][0] == Approx(-0.0006473819623));
    CHECK(dionpsivec[2][0] == Approx(0.265578336));
    CHECK(dionpsivec[3][0] == Approx(-0.06444305979));
    CHECK(dionpsivec[4][0] == Approx(0.1454357726));
    CHECK(dionpsivec[5][0] == Approx(-0.04329985085));
    CHECK(dionpsivec[6][0] == Approx(0.01207541177));

    sposet->evaluateGradSourceRow(elec, 0, ions, 1, dionpsivec);
    //============== Ion  1  Component  1 ===================
    CHECK(dionpsivec[0][1] == Approx(0.0001412373768));
    CHECK(dionpsivec[1][1] == Approx(-0.01029290716));
    CHECK(dionpsivec[2][1] == Approx(-0.0230872583));
    CHECK(dionpsivec[3][1] == Approx(0.01850231814));
    CHECK(dionpsivec[4][1] == Approx(-0.02136209962));
    CHECK(dionpsivec[5][1] == Approx(-0.1942343714));
    CHECK(dionpsivec[6][1] == Approx(-0.03930992259));

    sposet->evaluateGradSourceRow(elec, 0, ions, 2, dionpsivec);
    //============== Ion  2  Component  2 ===================
    CHECK(dionpsivec[0][2] == Approx(1.302648961e-06));
    CHECK(dionpsivec[1][2] == Approx(3.248738084e-07));
    CHECK(dionpsivec[2][2] == Approx(3.264249981e-06));
    CHECK(dionpsivec[3][2] == Approx(0.0001288974413));
    CHECK(dionpsivec[4][2] == Approx(-7.300043903e-05));
    CHECK(dionpsivec[5][2] == Approx(2.910525987e-06));
    CHECK(dionpsivec[6][2] == Approx(-1.56074936e-05));
  }
}

test_hcpBe_rotation()

void qmcplusplus::test_hcpBe_rotation	(	bool	use_single_det,
		bool	use_nlpp_batched
	)

Definition at line 38 of file test_RotatedSPOs_NLPP.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ProjectData::BATCH, CHECK(), TrialWaveFunction::checkInVariables(), TrialWaveFunction::checkOutVariables(), OHMMS::Controller, doc, qmcplusplus::Units::charge::e, OperatorBase::evaluate(), QMCHamiltonian::evaluate(), TrialWaveFunction::evaluateDerivatives(), TrialWaveFunction::evaluateLog(), QMCHamiltonian::evaluateValueAndDerivatives(), QMCHamiltonian::getHamiltonian(), QMCHamiltonian::getKineticEnergy(), QMCHamiltonian::getLocalEnergy(), TrialWaveFunction::getOrbitals(), ParticleSetPool::getPool(), Libxml2Document::getRoot(), ProjectData::getRuntimeOptions(), ParticleSetPool::getSimulationCell(), lattice, TrialWaveFunction::mw_evaluateParameterDerivatives(), QMCHamiltonian::mw_evaluateValueAndDerivatives(), okay, Libxml2Document::parseFromString(), REQUIRE(), VariableSet::resetIndex(), TrialWaveFunction::resetParameters(), QMCHamiltonian::setRandomGenerator(), ParticleSetPool::setSimulationCell(), and test_project.

Referenced by TEST_CASE().

{
  using RealType = QMCTraits::RealType;

  /*
    BEGIN Boilerplate stuff to make a simple SPOSet. Copied from test_einset.cpp
  */
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c = OHMMS::Controller;

  ParticleSetPool pp(c);

  ParticleSet::ParticleLayout lattice;
  lattice.R(0, 0) = 4.32747284;
  lattice.R(0, 1) = 0.00000000;
  lattice.R(0, 2) = 0.00000000;
  lattice.R(1, 0) = -2.16373642;
  lattice.R(1, 1) = 3.74770142;
  lattice.R(1, 2) = 0.00000000;
  lattice.R(2, 0) = 0.00000000;
  lattice.R(2, 1) = 0.00000000;
  lattice.R(2, 2) = 6.78114995;


  const SimulationCell simulation_cell(lattice);
  pp.setSimulationCell(simulation_cell);
  auto elec_ptr = std::make_unique<ParticleSet>(pp.getSimulationCell());
  auto& elec(*elec_ptr);
  auto ions_uptr = std::make_unique<ParticleSet>(pp.getSimulationCell());
  ParticleSet& ions(*ions_uptr);

  elec.setName("e");
  elec.create({1, 1});
  elec.R[0] = {0.1, 0.2, 0.3};
  elec.R[1] = {1.0, 1.0, 1.0};

  SpeciesSet& especies       = elec.getSpeciesSet();
  int upIdx                  = especies.addSpecies("u");
  int chargeIdx              = especies.addAttribute("charge");
  int massIdx                = especies.addAttribute("mass");
  especies(chargeIdx, upIdx) = -1;
  especies(massIdx, upIdx)   = 1.0;
  int dnIdx                  = especies.addSpecies("d");
  especies(chargeIdx, dnIdx) = -1;
  especies(massIdx, dnIdx)   = 1.0;
  elec.resetGroups(); // need to set Mass so


  pp.addParticleSet(std::move(elec_ptr));

  ions.setName("ion0");
  ions.create({1});
  ions.R[0]                        = {0.0, 0.0, 0.0};
  SpeciesSet& tspecies             = ions.getSpeciesSet();
  int CIdx                         = tspecies.addSpecies("Be");
  int CchargeIdx                   = tspecies.addAttribute("charge");
  int CatomicnumberIdx             = tspecies.addAttribute("atomicnumber");
  tspecies(CchargeIdx, CIdx)       = 2;
  tspecies(CatomicnumberIdx, CIdx) = 4;


  pp.addParticleSet(std::move(ions_uptr));

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);
  REQUIRE(wp.empty() == true);

  const char* wf_input_multi_det = R"(
       <wavefunction name="psi0" target="e">
         <sposet_builder type="bspline" href="hcpBe.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10" meshfactor="1.0" precision="double" truncate="no" save_coefs="no">
            <sposet type="bspline" name="spo_up" size="2" spindataset="0" optimize="yes">
            </sposet>
            <sposet type="bspline" name="spo_down" size="2" spindataset="0" optimize="yes">
            </sposet>
         </sposet_builder>
         <determinantset>
           <multideterminant optimize="no" spo_0="spo_up" spo_1="spo_down" algorithm="precomputed_table_method">
             <detlist size="1" type="DETS" nc0="0" ne0="1" nc1="0" ne1="1" nstates="2" cutoff="1e-20">
                <ci coeff="1.0" occ0="10" occ1="10"/>
             </detlist>
           </multideterminant>
         </determinantset>
      </wavefunction>)";

  const char* wf_input_single_det = R"(
       <wavefunction name="psi0" target="e">
         <sposet_builder type="bspline" href="hcpBe.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10" meshfactor="1.0" precision="double" truncate="no" save_coefs="no">
            <sposet type="bspline" name="spo_up" size="2" spindataset="0" optimize="yes">
            </sposet>
            <sposet type="bspline" name="spo_down" size="2" spindataset="0" optimize="yes">
            </sposet>
         </sposet_builder>
         <determinantset>
           <slaterdeterminant>
               <determinant id="spo_up" size="1">
                  <occupation mode="ground" spindataset="0"/>
               </determinant>
               <determinant id="spo_down" size="1">
                  <occupation mode="ground" spindataset="0"/>
               </determinant>
            </slaterdeterminant>
         </determinantset>
      </wavefunction>)";

  const char* wf_input = wf_input_multi_det;
  if (use_single_det)
    wf_input = wf_input_single_det;

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);
  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);


  // Note the pbc="no" setting to turn off long-range summation.
  const char* ham_input_nlpp_nonbatched = R"(
        <hamiltonian name="h0" type="generic" target="e">
         <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml" algorithm="non-batched" pbc="no">
            <pseudo elementType="Be" href="Be.BFD.xml" nrule="2" disable_randomize_grid="yes"/>
         </pairpot>
      </hamiltonian>)";

  const char* ham_input_nlpp_batched = R"(
        <hamiltonian name="h0" type="generic" target="e">
         <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml" algorithm="batched" pbc="no">
            <pseudo elementType="Be" href="Be.BFD.xml" nrule="2" disable_randomize_grid="yes"/>
         </pairpot>
      </hamiltonian>)";

  const char* ham_input = ham_input_nlpp_nonbatched;
  if (use_nlpp_batched)
    ham_input = ham_input_nlpp_batched;

  HamiltonianFactory hf("h0", elec, pp.getPool(), wp.getPool(), c);

  Libxml2Document doc2;
  bool okay2 = doc2.parseFromString(ham_input);
  REQUIRE(okay2);

  xmlNodePtr root2 = doc2.getRoot();
  hf.put(root2);

  opt_variables_type opt_vars;
  psi->checkInVariables(opt_vars);
  opt_vars.resetIndex();
  psi->checkOutVariables(opt_vars);
  psi->resetParameters(opt_vars);

  elec.update();

  double logval = psi->evaluateLog(elec);
  CHECK(logval == Approx(-1.2865633501081344));

  CHECK(elec.G[0][0] == ValueApprox(0.54752651));
  CHECK(elec.L[0] == ValueApprox(11.066512459947848));
#if defined(MIXED_PRECISION)
  CHECK(elec.L[1] == ValueApprox(-0.4830868071).epsilon(1e-3));
#else
  CHECK(elec.L[1] == ValueApprox(-0.4831061477045371));
#endif

  // Parameter derivatives of just the wavefunction
  // Values come from QMCWaveFunctions/tests/eval_bspline_spo.py
  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(2);
  Vector<ValueType> dhpsioverpsi(2);
  psi->evaluateDerivatives(elec, opt_vars, dlogpsi, dhpsioverpsi);

  CHECK(dlogpsi[0] == ValueApprox(-2.97750823));
  CHECK(dlogpsi[1] == ValueApprox(-1.06146356));
  CHECK(dhpsioverpsi[0] == ValueApprox(-36.71707483));
  CHECK(dhpsioverpsi[1] == ValueApprox(-0.35274333));

  RefVectorWithLeader<TrialWaveFunction> wf_list(*psi, {*psi});
  RefVectorWithLeader<ParticleSet> p_list(elec, {elec});

  // Test list with one wavefunction

  int nparam = 2;
  int nentry = 1;
  RecordArray<ValueType> dlogpsi_list(nentry, nparam);
  RecordArray<ValueType> dhpsi_over_psi_list(nentry, nparam);

  TrialWaveFunction::mw_evaluateParameterDerivatives(wf_list, p_list, opt_vars, dlogpsi_list, dhpsi_over_psi_list);

  CHECK(dlogpsi_list[0][0] == Approx(dlogpsi[0]));
  CHECK(dlogpsi_list[0][1] == Approx(dlogpsi[1]));
  CHECK(dhpsi_over_psi_list[0][0] == Approx(dhpsioverpsi[0]));
  CHECK(dhpsi_over_psi_list[0][1] == Approx(dhpsioverpsi[1]));


  QMCHamiltonian* h = hf.getH();
  RandomGenerator myrng;
  h->setRandomGenerator(&myrng);

  h->evaluate(elec);
  double loc_e = h->getLocalEnergy();
  double ke    = h->getKineticEnergy();
  CHECK(ke == Approx(-6.818620576308302));
  CHECK(loc_e == Approx(-3.562354739253797));

  auto* localECP_H = h->getHamiltonian("LocalECP");
  double local_pp  = localECP_H->evaluate(elec);

  Vector<ValueType> dlogpsi2(2);
  Vector<ValueType> dhpsioverpsi2(2);

  h->evaluateValueAndDerivatives(elec, opt_vars, dlogpsi2, dhpsioverpsi2);
  // Derivative the wavefunction is unchanged by NLPP
  CHECK(dlogpsi2[0] == Approx(dlogpsi[0]));
  CHECK(dlogpsi2[1] == Approx(dlogpsi[1]));

  // Derivative of H is different with NLPP included
  CHECK(dhpsioverpsi2[0] == ValueApprox(-5.45054261));
  CHECK(dhpsioverpsi2[1] == ValueApprox(-0.34818307));

  // batched interface
  RefVectorWithLeader<QMCHamiltonian> h_list(*h, {*h});

  RecordArray<ValueType> dlogpsi_list2(nentry, nparam);
  RecordArray<ValueType> dhpsi_over_psi_list2(nentry, nparam);

  h->mw_evaluateValueAndDerivatives(h_list, wf_list, p_list, opt_vars, dlogpsi_list2, dhpsi_over_psi_list2);

  CHECK(dlogpsi_list2[0][0] == Approx(dlogpsi2[0]));
  CHECK(dlogpsi_list2[0][1] == Approx(dlogpsi2[1]));

  CHECK(dhpsi_over_psi_list2[0][0] == Approx(dhpsioverpsi2[0]));
  CHECK(dhpsi_over_psi_list2[0][1] == Approx(dhpsioverpsi2[1]));
}

test_He()

void qmcplusplus::test_He

(

bool

transform

)

Definition at line 26 of file test_MO.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), castCharToXMLChar(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), ispecies, okay, Libxml2Document::parse(), and REQUIRE().

Referenced by TEST_CASE().

{
  std::ostringstream section_name;
  section_name << "He, transform orbitals to grid: " << (transform ? "T" : "F");

  SECTION(section_name.str())
  {
    Communicate* c = OHMMS::Controller;

    const SimulationCell simulation_cell;
    auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& elec(*elec_ptr);
    std::vector<int> agroup(2);
    agroup[0] = 1;
    agroup[1] = 1;
    elec.setName("e");
    elec.create(agroup);
    elec.R[0] = 0.0;

    SpeciesSet& tspecies       = elec.getSpeciesSet();
    int upIdx                  = tspecies.addSpecies("u");
    int downIdx                = tspecies.addSpecies("d");
    int massIdx                = tspecies.addAttribute("mass");
    tspecies(massIdx, upIdx)   = 1.0;
    tspecies(massIdx, downIdx) = 1.0;

    auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& ions(*ions_ptr);
    ions.setName("ion0");
    ions.create({1});
    ions.R[0]            = 0.0;
    SpeciesSet& ispecies = ions.getSpeciesSet();
    int heIdx            = ispecies.addSpecies("He");
    ions.update();

    elec.addTable(ions);
    elec.update();

    Libxml2Document doc;
    bool okay = doc.parse("he_sto3g.wfj.xml");
    REQUIRE(okay);
    xmlNodePtr root = doc.getRoot();

    WaveFunctionComponentBuilder::PSetMap particle_set_map;
    particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
    particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

    SPOSetBuilderFactory bf(c, elec, particle_set_map);

    OhmmsXPathObject MO_base("//determinantset", doc.getXPathContext());
    REQUIRE(MO_base.size() == 1);
    if (!transform)
    {
      // input file is set to transform GTO's to numerical orbitals by default
      // use direct evaluation of GTO's
      xmlSetProp(MO_base[0], castCharToXMLChar("transform"), castCharToXMLChar("no"));
      xmlSetProp(MO_base[0], castCharToXMLChar("key"), castCharToXMLChar("GTO"));
    }

    const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
    auto& bb(*bb_ptr);

    OhmmsXPathObject slater_base("//determinant", doc.getXPathContext());
    auto sposet = bb.createSPOSet(slater_base[0]);

    //std::cout << "basis set size = " << sposet->getBasisSetSize() << std::endl;

    SPOSet::ValueVector values;
    SPOSet::GradVector dpsi;
    SPOSet::ValueVector d2psi;
    values.resize(1);
    dpsi.resize(1);
    d2psi.resize(1);

    // Call makeMove to compute the distances
    ParticleSet::SingleParticlePos newpos(0.0001, 0.0, 0.0);
    elec.makeMove(0, newpos);

    sposet->evaluateValue(elec, 0, values);

    // Generated from gen_mo.py for position [0.0001, 0.0, 0.0]
    CHECK(values[0] == Approx(0.9996037001));

    sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);

    // Generated from gen_mo.py for position [0.0001, 0.0, 0.0]
    CHECK(values[0] == Approx(0.9996037001));
    CHECK(dpsi[0][0] == Approx(-0.0006678035459));
    CHECK(dpsi[0][1] == Approx(0));
    CHECK(dpsi[0][2] == Approx(0));
    CHECK(d2psi[0] == Approx(-20.03410564));


    ParticleSet::SingleParticlePos disp(1.0, 0.0, 0.0);
    elec.makeMove(0, disp);

    sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);
    // Generated from gen_mo.py for position [1.0, 0.0, 0.0]
    CHECK(values[0] == Approx(0.2315567641));
    CHECK(dpsi[0][0] == Approx(-0.3805431885));
    CHECK(dpsi[0][1] == Approx(0));
    CHECK(dpsi[0][2] == Approx(0));
    CHECK(d2psi[0] == Approx(-0.2618497452));
  }
}

test_He_mw()

void qmcplusplus::test_He_mw

(

bool

transform

)

Definition at line 136 of file test_MO.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), castCharToXMLChar(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), ispecies, ParticleSet::makeMove(), okay, Libxml2Document::parse(), ParticleSet::R, REQUIRE(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  // set up ion particle set as normal
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& elec(*elec_ptr);
  std::vector<int> agroup(2);
  agroup[0] = 1;
  agroup[1] = 1;
  elec.setName("e");
  elec.create(agroup);
  elec.R[0] = 0.0;

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;

  auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
  auto& ions(*ions_ptr);
  ions.setName("ion0");
  ions.create({1});
  ions.R[0]            = 0.0;
  SpeciesSet& ispecies = ions.getSpeciesSet();
  int heIdx            = ispecies.addSpecies("He");
  ions.update();

  elec.addTable(ions);
  elec.update();

  Libxml2Document doc;
  bool okay = doc.parse("he_sto3g.wfj.xml");
  REQUIRE(okay);
  xmlNodePtr root = doc.getRoot();

  WaveFunctionComponentBuilder::PSetMap particle_set_map;
  particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
  particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

  SPOSetBuilderFactory bf(c, elec, particle_set_map);

  OhmmsXPathObject MO_base("//determinantset", doc.getXPathContext());
  REQUIRE(MO_base.size() == 1);
  if (!transform)
  {
    // input file is set to transform GTO's to numerical orbitals by default
    // use direct evaluation of GTO's
    xmlSetProp(MO_base[0], castCharToXMLChar("transform"), castCharToXMLChar("no"));
    xmlSetProp(MO_base[0], castCharToXMLChar("key"), castCharToXMLChar("GTO"));
  }

  const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
  auto& bb(*bb_ptr);

  OhmmsXPathObject slater_base("//determinant", doc.getXPathContext());
  auto sposet = bb.createSPOSet(slater_base[0]);

  //std::cout << "basis set size = " << sposet->getBasisSetSize() << std::endl;

  SPOSet::ValueVector psi;
  SPOSet::GradVector dpsi;
  SPOSet::ValueVector d2psi;
  psi.resize(1);
  dpsi.resize(1);
  d2psi.resize(1);

  // Call makeMove to compute the distances
  ParticleSet::SingleParticlePos newpos(0.0001, 0.0, 0.0);
  elec.makeMove(0, newpos);
  // set up second walkers
  // auto elec2 = elec.makeClone();

  sposet->evaluateVGL(elec, 0, psi, dpsi, d2psi);
  CHECK(std::real(psi[0]) == Approx(0.9996037001));
  CHECK(std::real(dpsi[0][0]) == Approx(-0.000667803579));
  CHECK(std::real(dpsi[0][1]) == Approx(0));
  CHECK(std::real(dpsi[0][2]) == Approx(0));
  CHECK(std::real(d2psi[0]) == Approx(-20.0342132));


  // vectors of SPOSets, ParticleSets, V/G/L (leading dim of each == nwalkers)
  RefVectorWithLeader<SPOSet> spo_list(*sposet);
  spo_list.push_back(*sposet);

  RefVectorWithLeader<ParticleSet> P_list(elec);
  P_list.push_back(elec);

  RefVector<SPOSet::ValueVector> psi_list;
  RefVector<SPOSet::GradVector> dpsi_list;
  RefVector<SPOSet::ValueVector> d2psi_list;

  // create V,G,L arrays for walker 1
  SPOSet::ValueVector psi_1(sposet->getOrbitalSetSize());
  SPOSet::GradVector dpsi_1(sposet->getOrbitalSetSize());
  SPOSet::ValueVector d2psi_1(sposet->getOrbitalSetSize());

  psi_list.push_back(psi_1);
  dpsi_list.push_back(dpsi_1);
  d2psi_list.push_back(d2psi_1);

  //second walker
  // interchange positions and shift y instead of x
  ParticleSet::SingleParticlePos dy(0.0, 0.0001, 0.0);
  ParticleSet elec_2(elec);
  elec_2.R[0] = elec.R[1];
  elec_2.R[1] = elec.R[0];
  elec_2.update();
  elec_2.makeMove(0, dy);

  std::unique_ptr<SPOSet> sposet_2(sposet->makeClone());
  SPOSet::ValueVector psi_2(sposet->getOrbitalSetSize());
  SPOSet::GradVector dpsi_2(sposet->getOrbitalSetSize());
  SPOSet::ValueVector d2psi_2(sposet->getOrbitalSetSize());
  spo_list.push_back(*sposet_2);
  P_list.push_back(elec_2);
  psi_list.push_back(psi_2);
  dpsi_list.push_back(dpsi_2);
  d2psi_list.push_back(d2psi_2);

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec.createResource(pset_res);
  sposet->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, P_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);

  sposet->mw_evaluateVGL(spo_list, P_list, 0, psi_list, dpsi_list, d2psi_list);

  CHECK(std::real(psi_list[0].get()[0]) == Approx(psi[0]));
  CHECK(std::real(dpsi_list[0].get()[0][0]) == Approx(dpsi[0][0]));
  CHECK(std::real(dpsi_list[0].get()[0][1]) == Approx(dpsi[0][1]));
  CHECK(std::real(dpsi_list[0].get()[0][2]) == Approx(dpsi[0][2]));
  CHECK(std::real(d2psi_list[0].get()[0]) == Approx(d2psi[0]));

  CHECK(std::real(psi_list[1].get()[0]) == Approx(psi[0]));
  CHECK(std::real(dpsi_list[1].get()[0][0]) == Approx(dpsi[0][1])); // x, y switched here
  CHECK(std::real(dpsi_list[1].get()[0][1]) == Approx(dpsi[0][0]));
  CHECK(std::real(dpsi_list[1].get()[0][2]) == Approx(dpsi[0][2]));
  CHECK(std::real(d2psi_list[1].get()[0]) == Approx(d2psi[0]));
}

test_He_sto3g_xml_input()

void qmcplusplus::test_He_sto3g_xml_input

(

const std::string &

spo_xml_string

)

Definition at line 30 of file test_spo_collection_input_LCAO_xml.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), CHECK(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& elec(*elec_uptr);
  ParticleSet& ions(*ions_uptr);

  elec.setName("e");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec.create({1, 1});
  elec.R[0] = 0.0;

  SpeciesSet& tspecies       = elec.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;

  ions.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions.create({1});
  ions.R[0]            = 0.0;
  SpeciesSet& ispecies = ions.getSpeciesSet();
  int heIdx            = ispecies.addSpecies("He");
  ions.update();

  elec.addTable(ions);
  elec.update();

  Libxml2Document doc;
  bool okay = doc.parseFromString(spo_xml_string);
  REQUIRE(okay);

  xmlNodePtr ein_xml = doc.getRoot();

  WaveFunctionFactory wf_factory(elec, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(ein_xml, runtime_options);

  std::unique_ptr<SPOSet> sposet(twf_ptr->getSPOSet("spo").makeClone());

  SPOSet::ValueVector values;
  SPOSet::GradVector dpsi;
  SPOSet::ValueVector d2psi;
  values.resize(1);
  dpsi.resize(1);
  d2psi.resize(1);

  // Call makeMove to compute the distances
  ParticleSet::SingleParticlePos newpos(0.0001, 0.0, 0.0);
  elec.makeMove(0, newpos);

  sposet->evaluateValue(elec, 0, values);

  // Generated from gen_mo.py for position [0.0001, 0.0, 0.0]
  CHECK(values[0] == ValueApprox(0.9996037001));

  sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);

  // Generated from gen_mo.py for position [0.0001, 0.0, 0.0]
  CHECK(values[0] == ValueApprox(0.9996037001));
  CHECK(dpsi[0][0] == ValueApprox(-0.0006678035459));
  CHECK(dpsi[0][1] == ValueApprox(0.0));
  CHECK(dpsi[0][2] == ValueApprox(0.0));
  CHECK(d2psi[0] == ValueApprox(-20.03410564));


  ParticleSet::SingleParticlePos disp(1.0, 0.0, 0.0);
  elec.makeMove(0, disp);

  sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);
  // Generated from gen_mo.py for position [1.0, 0.0, 0.0]
  CHECK(values[0] == ValueApprox(0.2315567641));
  CHECK(dpsi[0][0] == ValueApprox(-0.3805431885));
  CHECK(dpsi[0][1] == ValueApprox(0.0));
  CHECK(dpsi[0][2] == ValueApprox(0.0));
  CHECK(d2psi[0] == ValueApprox(-0.2618497452));
}

test_inverse()

void qmcplusplus::test_inverse

(

const std::int64_t

N

)

Definition at line 24 of file test_syclSolverInverter.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), getSYCLDefaultDeviceDefaultQueue(), syclSolverInverter< T_FP >::invert_transpose(), DiracMatrix< T_FP >::invert_transpose(), qmcplusplus::Units::distance::m, qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::Units::force::N, queue, and Matrix< T, Alloc >::resize().

{
  sycl::queue m_queue = getSYCLDefaultDeviceDefaultQueue();

  syclSolverInverter<T_FP> solver;

  Matrix<T> m(N, N);
  Matrix<T> m_invT(N, N);
  Matrix<T> m_invT_CPU(N, N);
  Matrix<T, SYCLAllocator<T>> m_invGPU;
  m_invGPU.resize(N, N);

  std::complex<double> log_value, log_value_cpu;
  testing::MakeRngSpdMatrix<T> makeRngSpdMatrix{};
  makeRngSpdMatrix(m);

  solver.invert_transpose(m, m_invT, m_invGPU, log_value, m_queue);
  m_queue.wait();

  DiracMatrix<T_FP> dmat;
  dmat.invert_transpose(m, m_invT_CPU, log_value_cpu);

  CHECK(log_value == ComplexApprox(log_value_cpu));

  auto check_matrix_result = checkMatrix(m_invT, m_invT_CPU);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }
}

test_isnan()

void qmcplusplus::test_isnan

(

)

Definition at line 22 of file test_math.cpp.

References CHECK(), isnan(), and sqrt().

{
  const T one(1);
  T a = std::sqrt(-one);
  T b = -a;
  CHECK(!qmcplusplus::isnan(one));
  CHECK(qmcplusplus::isnan(a));
  CHECK(qmcplusplus::isnan(b));
}

test_J1_spline()

void qmcplusplus::test_J1_spline

(

const DynamicCoordinateKind

kind_selected

)

Definition at line 61 of file test_J1_bspline.cpp.

References ParticleSet::acceptMove(), SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), RadialJastrowBuilder::buildComponent(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), BsplineFunctor< REAL >::CuspValue, DC_POS_OFFLOAD, BsplineFunctor< REAL >::DeltaR, doc, BsplineFunctor< REAL >::evaluate(), ParticleSet::G, ParticleSet::getDistTableAB(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ispecies, ParticleSet::L, qmcplusplus::Units::distance::m, ParticleSet::makeMove(), ParticleSet::makeVirtualMoves(), VirtualParticleSet::mw_makeMoves(), ParticleSet::mw_update(), qmcplusplus::Units::force::N, n, BsplineFunctor< REAL >::NumParams, OHMMS_DIM, okay, Libxml2Document::parseFromString(), ParticleSet::R, ParticleSet::rejectMove(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  ParticleSet ions_(simulation_cell, kind_selected);
  ParticleSet elec_(simulation_cell);

  ions_.setName("ion");
  ions_.create({1});
  ions_.R[0]                 = {2.0, 0.0, 0.0};
  SpeciesSet& ispecies       = ions_.getSpeciesSet();
  int CIdx                   = ispecies.addSpecies("C");
  int ichargeIdx             = ispecies.addAttribute("charge");
  ispecies(ichargeIdx, CIdx) = 4;
  ions_.resetGroups();
  ions_.update();

  elec_.setName("elec");
  elec_.create({1, 1});
  elec_.R[0]                   = {1.00, 0.0, 0.0};
  elec_.R[1]                   = {0.0, 0.0, 0.0};
  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  elec_.resetGroups();

  const char* j1_xml_char = R"XML(<tmp>
   <jastrow type="One-Body" name="J1" function="bspline" source="ion" print="yes" gpu="no">
       <correlation elementType="C" rcut="10" size="8" cusp="0.0">
               <coefficients id="eC" type="Array">
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 -0.04445345869 -0.02135082917
               </coefficients>
            </correlation>
         </jastrow>
</tmp>)XML";

  const char* j1_omptarget_xml_char = R"XML(<tmp>
   <jastrow type="One-Body" name="J1" function="bspline" source="ion" print="yes" gpu="omptarget">
       <correlation elementType="C" rcut="10" size="8" cusp="0.0">
               <coefficients id="eC" type="Array">
-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 -0.04445345869 -0.02135082917
               </coefficients>
            </correlation>
         </jastrow>
</tmp>)XML";

  Libxml2Document doc;
  bool okay =
      doc.parseFromString(kind_selected == DynamicCoordinateKind::DC_POS_OFFLOAD ? j1_omptarget_xml_char : j1_xml_char);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr jas1 = xmlFirstElementChild(root);

  RadialJastrowBuilder jastrow(c, elec_, ions_);

  using J1Type = J1OrbitalSoA<BsplineFunctor<RealType>>;
  auto j1_uptr = jastrow.buildComponent(jas1);
  J1Type* j1   = dynamic_cast<J1Type*>(j1_uptr.get());
  REQUIRE(j1);

  // update all distance tables
  elec_.update();

  double logpsi_real = std::real(j1->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(0.3160552244)); // note: number not validated

  //Ionic Derivative Test.
  QMCTraits::GradType gsource(0.0);
  TinyVector<ParticleSet::ParticleGradient, OHMMS_DIM> grad_grad_source;
  TinyVector<ParticleSet::ParticleLaplacian, OHMMS_DIM> lapl_grad_source;
  int nelecs = elec_.getTotalNum();

  for (int dim = 0; dim < OHMMS_DIM; dim++)
  {
    grad_grad_source[dim].resize(nelecs);
    lapl_grad_source[dim].resize(nelecs);
  }

  /////////////////////////////////////////
  //Testing the ion gradient w.r.t. ion # 0
  /////////////////////////////////////////
  //NOTE:  All test values in this section are validated against finite differences
  //       for this configuration.

  //First we test evalGradSource(P,ions,ionid);

  gsource = j1->evalGradSource(elec_, ions_, 0);

  //Gradient comparison
  CHECK(std::real(gsource[0]) == Approx(-0.04695203659));
  CHECK(std::real(gsource[1]) == Approx(0.00000000000));
  CHECK(std::real(gsource[2]) == Approx(0.00000000000));

  //Now we test evalGradSource that returns higher order derivatives.
  gsource = j1->evalGradSource(elec_, ions_, 0, grad_grad_source, lapl_grad_source);

  //Gradient comparison
  CHECK(std::real(gsource[0]) == Approx(-0.04695203659));
  CHECK(std::real(gsource[1]) == Approx(0.00000000000));
  CHECK(std::real(gsource[2]) == Approx(0.00000000000));

  //Ion gradient of electron gradient comparison.
  CHECK(std::real(grad_grad_source[0][0][0]) == Approx(-0.008883672));
  CHECK(std::real(grad_grad_source[0][1][0]) == Approx(-0.002111879));
  CHECK(std::real(grad_grad_source[1][0][1]) == Approx(0.028489287));
  CHECK(std::real(grad_grad_source[1][1][1]) == Approx(0.009231375));
  CHECK(std::real(grad_grad_source[2][0][2]) == Approx(0.028489287));
  CHECK(std::real(grad_grad_source[2][1][2]) == Approx(0.009231375));

  //Ion gradient of electron laplacians.
  CHECK(std::real(lapl_grad_source[0][0]) == Approx(0.1494918378));
  CHECK(std::real(lapl_grad_source[0][1]) == Approx(-0.0056182539));
  CHECK(std::real(lapl_grad_source[1][0]) == Approx(0.0000000000));
  CHECK(std::real(lapl_grad_source[1][1]) == Approx(0.0000000000));
  CHECK(std::real(lapl_grad_source[2][0]) == Approx(0.0000000000));
  CHECK(std::real(lapl_grad_source[2][1]) == Approx(0.0000000000));


  // now test evaluateHessian
  WaveFunctionComponent::HessVector grad_grad_psi;
  grad_grad_psi.resize(elec_.getTotalNum());
  grad_grad_psi = 0.0;

  j1->evaluateHessian(elec_, grad_grad_psi);

  std::vector<double> hess_values = {
      0.00888367, 0, 0, 0, -0.0284893, 0, 0, 0, -0.0284893, 0.00211188, 0, 0, 0, -0.00923137, 0, 0, 0, -0.00923137,
  };

  int m = 0;
  for (int n = 0; n < elec_.getTotalNum(); n++)
    for (int i = 0; i < OHMMS_DIM; i++)
      for (int j = 0; j < OHMMS_DIM; j++, m++)
      {
        CHECK(std::real(grad_grad_psi[n](i, j)) == Approx(hess_values[m]));
      }

  j1->evaluateLog(elec_, elec_.G, elec_.L); // evaluateHessian has side effects


  struct JValues
  {
    double r;
    double u;
    double du;
    double ddu;
  };

  // Cut and paste from output of gen_bspline_jastrow.py
  const int N     = 20;
  JValues Vals[N] = {{0.00, -0.1896634025, 0, 0.06586224647},
                     {0.60, -0.1804990512, 0.02606308248, 0.02101469513},
                     {1.20, -0.1637586749, 0.0255799351, -0.01568108497},
                     {1.80, -0.1506226948, 0.01922435549, -0.005504180392},
                     {2.40, -0.1394848415, 0.01869442683, 0.001517191423},
                     {3.00, -0.128023472, 0.01946283614, 0.00104417293},
                     {3.60, -0.1161729491, 0.02009651096, 0.001689229059},
                     {4.20, -0.1036884223, 0.02172284322, 0.003731878464},
                     {4.80, -0.08992443283, 0.0240346508, 0.002736384838},
                     {5.40, -0.07519614609, 0.02475121662, -0.000347832122},
                     {6.00, -0.06054074137, 0.02397053075, -0.001842295859},
                     {6.60, -0.04654631918, 0.0225837382, -0.002780345968},
                     {7.20, -0.03347994129, 0.02104406699, -0.00218107833},
                     {7.80, -0.0211986378, 0.01996899618, -0.00173646255},
                     {8.40, -0.01004416026, 0.01635533409, -0.01030907776},
                     {9.00, -0.002594125744, 0.007782377232, -0.01556475446},
                     {9.60, -0.0001660240476, 0.001245180357, -0.006225901786},
                     {10.20, 0, 0, 0},
                     {10.80, 0, 0, 0},
                     {11.40, 0, 0, 0}};

  BsplineFunctor<RealType>* bf = j1->getFunctors()[0];

  for (int i = 0; i < N; i++)
  {
    RealType dv  = 0.0;
    RealType ddv = 0.0;
    RealType val = bf->evaluate(Vals[i].r, dv, ddv);
    CHECK(Vals[i].u == Approx(val));
    CHECK(Vals[i].du == Approx(dv));
    CHECK(Vals[i].ddu == Approx(ddv));
  }

#ifdef PRINT_SPLINE_DATA
  // write out values of the Bspline functor
  //BsplineFunctor<double> *bf = j1->J1Functors[0];
  printf("NumParams = %d\n", bf->NumParams);
  printf("CuspValue = %g\n", bf->CuspValue);
  printf("DeltaR = %g\n", bf->DeltaR);
  printf("SplineCoeffs size = %d\n", bf->SplineCoefs.size());
  for (int j = 0; j < bf->SplineCoefs.size(); j++)
  {
    printf("%d %g\n", j, bf->SplineCoefs[j]);
  }
  printf("\n");

  for (int i = 0; i < 20; i++)
  {
    double r      = 0.6 * i;
    elec_.R[0][0] = r;
    elec_.update();
    double logpsi_real = std::real(j1->evaluateLog(elec_, elec_.G, elec_.L));
    //double alt_val = bf->evaluate(r);
    double dv      = 0.0;
    double ddv     = 0.0;
    double alt_val = bf->evaluate(r, dv, ddv);
    printf("%g %g %g %g %g\n", r, logpsi_real, alt_val, dv, ddv);
  }
#endif

  using ValueType = QMCTraits::ValueType;
  using PosType   = QMCTraits::PosType;

  // set virtutal particle position
  PosType newpos(0.3, 0.2, 0.5);

  elec_.makeVirtualMoves(newpos);
  std::vector<ValueType> ratios(elec_.getTotalNum());
  j1->evaluateRatiosAlltoOne(elec_, ratios);

  CHECK(std::real(ratios[0]) == Approx(0.9819208747));
  CHECK(std::real(ratios[1]) == Approx(1.0040884258));

  elec_.makeMove(0, newpos - elec_.R[0]);
  PsiValue ratio_0 = j1->ratio(elec_, 0);
  elec_.rejectMove(0);

  CHECK(std::real(ratio_0) == Approx(0.9819208747));

  // test acceptMove results
  elec_.makeMove(1, newpos - elec_.R[1]);
  PsiValue ratio_1 = j1->ratio(elec_, 1);
  j1->acceptMove(elec_, 1);
  elec_.acceptMove(1);

  CHECK(std::real(ratio_1) == Approx(1.0040884258));
  CHECK(std::real(j1->get_log_value()) == Approx(0.32013531536));

  // test to make sure that setting cusp for J1 works properly
  const char* j1_xml_char_2 = R"XML(<tmp>
<jastrow type="One-Body" name="J1" function="bspline" source="ion" print="yes" gpu="no">
    <correlation elementType="C" rcut="10" size="8" cusp="2.0">
        <coefficients id="eC" type="Array">
 -0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 -0.04445345869 -0.02135082917
        </coefficients>
    </correlation>
</jastrow>
</tmp>)XML";

  const char* j1_omptarget_xml_char_2 = R"XML(<tmp>
<jastrow type="One-Body" name="J1" function="bspline" source="ion" print="yes" gpu="omptarget">
    <correlation elementType="C" rcut="10" size="8" cusp="2.0">
        <coefficients id="eC" type="Array">
 -0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 -0.04445345869 -0.02135082917
        </coefficients>
    </correlation>
</jastrow>
</tmp>)XML";

  Libxml2Document doc2;
  bool okay2 = doc2.parseFromString(kind_selected == DynamicCoordinateKind::DC_POS_OFFLOAD ? j1_omptarget_xml_char_2
                                                                                           : j1_xml_char_2);
  REQUIRE(okay2);

  xmlNodePtr root2 = doc2.getRoot();

  xmlNodePtr jas2 = xmlFirstElementChild(root2);

  RadialJastrowBuilder jastrow2(c, elec_, ions_);

  auto j12_uptr = jastrow2.buildComponent(jas2);
  J1Type* j12   = dynamic_cast<J1Type*>(j12_uptr.get());
  REQUIRE(j12);

  // Cut and paste from output of gen_bspline_jastrow.py
  // note only the first two rows should change from above
  const int N2      = 20;
  JValues Vals2[N2] = {{0.00, -0.9304041433, 2, -3.534137754},
                       {0.60, -0.252599792, 0.4492630825, -1.634985305},
                       {1.20, -0.1637586749, 0.0255799351, -0.01568108497},
                       {1.80, -0.1506226948, 0.01922435549, -0.005504180392},
                       {2.40, -0.1394848415, 0.01869442683, 0.001517191423},
                       {3.00, -0.128023472, 0.01946283614, 0.00104417293},
                       {3.60, -0.1161729491, 0.02009651096, 0.001689229059},
                       {4.20, -0.1036884223, 0.02172284322, 0.003731878464},
                       {4.80, -0.08992443283, 0.0240346508, 0.002736384838},
                       {5.40, -0.07519614609, 0.02475121662, -0.000347832122},
                       {6.00, -0.06054074137, 0.02397053075, -0.001842295859},
                       {6.60, -0.04654631918, 0.0225837382, -0.002780345968},
                       {7.20, -0.03347994129, 0.02104406699, -0.00218107833},
                       {7.80, -0.0211986378, 0.01996899618, -0.00173646255},
                       {8.40, -0.01004416026, 0.01635533409, -0.01030907776},
                       {9.00, -0.002594125744, 0.007782377232, -0.01556475446},
                       {9.60, -0.0001660240476, 0.001245180357, -0.006225901786},
                       {10.20, 0, 0, 0},
                       {10.80, 0, 0, 0},
                       {11.40, 0, 0, 0}};

  BsplineFunctor<RealType>* bf2 = j12->getFunctors()[0];

  for (int i = 0; i < N2; i++)
  {
    RealType dv  = 0.0;
    RealType ddv = 0.0;
    RealType val = bf2->evaluate(Vals2[i].r, dv, ddv);
    CHECK(Vals2[i].du == Approx(dv));
    CHECK(Vals2[i].u == Approx(val));
    CHECK(Vals2[i].ddu == Approx(ddv));
  }

  UniqueOptObjRefs opt_obj_refs;
  j12->extractOptimizableObjectRefs(opt_obj_refs);
  REQUIRE(opt_obj_refs.size() == 1);

  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection wfc_res("test_wfc_res");

  elec_.createResource(pset_res);
  j12->createResource(wfc_res);

  // make a clones
  ParticleSet elec_clone(elec_);
  auto j12_clone = j12->makeClone(elec_clone);

  // testing batched interfaces
  RefVectorWithLeader<ParticleSet> p_ref_list(elec_, {elec_, elec_clone});
  RefVectorWithLeader<WaveFunctionComponent> j1_ref_list(*j12, {*j12, *j12_clone});

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_ref_list);
  ResourceCollectionTeamLock<WaveFunctionComponent> mw_wfc_lock(wfc_res, j1_ref_list);

  std::vector<bool> isAccepted(2, true);
  ParticleSet::mw_update(p_ref_list);
  j12->mw_recompute(j1_ref_list, p_ref_list, isAccepted);

  // test NLPP related APIs
  const int nknot = 3;
  VirtualParticleSet vp(elec_, nknot), vp_clone(elec_clone, nknot);
  RefVectorWithLeader<VirtualParticleSet> vp_list(vp, {vp, vp_clone});
  ResourceCollection vp_res("test_vp_res");
  vp.createResource(vp_res);
  ResourceCollectionTeamLock<VirtualParticleSet> mw_vp_lock(vp_res, vp_list);

  const int ei_table_index = elec_.addTable(ions_);
  const auto& ei_table1    = elec_.getDistTableAB(ei_table_index);
  // make virtual move of elec 0, reference ion 1
  NLPPJob<RealType> job1(1, 0, ei_table1.getDistances()[0][1], -ei_table1.getDisplacements()[0][1]);
  const auto& ei_table2 = elec_clone.getDistTableAB(ei_table_index);
  // make virtual move of elec 1, reference ion 3
  NLPPJob<RealType> job2(3, 1, ei_table2.getDistances()[1][3], -ei_table2.getDisplacements()[1][3]);

  std::vector<PosType> deltaV1{{0.1, 0.2, 0.3}, {0.1, 0.3, 0.2}, {0.2, 0.1, 0.3}};
  std::vector<PosType> deltaV2{{0.02, 0.01, 0.03}, {0.02, 0.03, 0.01}, {0.03, 0.01, 0.02}};

  VirtualParticleSet::mw_makeMoves(vp_list, p_ref_list, {deltaV1, deltaV2}, {job1, job2}, false);

  std::vector<std::vector<ValueType>> nlpp_ratios(2);
  nlpp_ratios[0].resize(nknot);
  nlpp_ratios[1].resize(nknot);
  j12->mw_evaluateRatios(j1_ref_list, RefVectorWithLeader<const VirtualParticleSet>(vp, {vp, vp_clone}), nlpp_ratios);

  CHECK(ValueApprox(nlpp_ratios[0][0]) == ValueType(1.0016646504));
  CHECK(ValueApprox(nlpp_ratios[0][1]) == ValueType(1.0016646504));
  CHECK(ValueApprox(nlpp_ratios[0][2]) == ValueType(1.011890802));
  CHECK(ValueApprox(nlpp_ratios[1][0]) == ValueType(1.0001773019));
  CHECK(ValueApprox(nlpp_ratios[1][1]) == ValueType(1.000242931));
  CHECK(ValueApprox(nlpp_ratios[1][2]) == ValueType(1.0004189199));
}

test_J3_polynomial3D()

void qmcplusplus::test_J3_polynomial3D

(

const DynamicCoordinateKind

kind_selected

)

Definition at line 46 of file test_polynomial_eeI_jastrow.cpp.

References SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), eeI_JastrowBuilder::buildComponent(), CHECK(), WaveFunctionComponent::checkOutVariables(), OHMMS::Controller, ParticleSet::create(), WaveFunctionComponent::createResource(), ParticleSet::createResource(), doc, Dot(), qmcplusplus::Units::charge::e, WaveFunctionComponent::evaluateDerivatives(), WaveFunctionComponent::evaluateDerivativesWF(), WaveFunctionComponent::evaluateDerivRatios(), WaveFunctionComponent::evaluateLog(), WaveFunctionComponent::evaluateRatios(), WaveFunctionComponent::evaluateRatiosAlltoOne(), WaveFunctionComponent::extractOptimizableObjectRefs(), ParticleSet::G, ParticleSet::getDistTableAB(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::L, WaveFunctionComponent::makeClone(), ParticleSet::makeMove(), VirtualParticleSet::makeMoves(), ParticleSet::makeVirtualMoves(), WaveFunctionComponent::mw_evaluateRatios(), VirtualParticleSet::mw_makeMoves(), WaveFunctionComponent::mw_recompute(), ParticleSet::mw_update(), okay, Libxml2Document::parseFromString(), ParticleSet::R, WaveFunctionComponent::ratio(), ParticleSet::rejectMove(), REQUIRE(), Vector< T, Alloc >::resize(), ParticleSet::setName(), Sum(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  ParticleSet ions_(simulation_cell, kind_selected);
  ParticleSet elec_(simulation_cell, kind_selected);

  ions_.setName("ion");
  ions_.create({2});
  ions_.R[0] = {2.0, 0.0, 0.0};
  ions_.R[1] = {-2.0, 0.0, 0.0};
  SpeciesSet& source_species(ions_.getSpeciesSet());
  source_species.addSpecies("O");
  ions_.update();

  elec_.setName("elec");
  elec_.create({2, 2});
  elec_.R[0] = {1.00, 0.0, 0.0};
  elec_.R[1] = {0.0, 0.0, 0.0};
  elec_.R[2] = {-1.00, 0.0, 0.0};
  elec_.R[3] = {0.0, 0.0, 2.0};
  SpeciesSet& target_species(elec_.getSpeciesSet());
  int upIdx                          = target_species.addSpecies("u");
  int downIdx                        = target_species.addSpecies("d");
  int chargeIdx                      = target_species.addAttribute("charge");
  target_species(chargeIdx, upIdx)   = -1;
  target_species(chargeIdx, downIdx) = -1;
  //elec_.resetGroups();

  const char* particles = R"(<tmp>
    <jastrow name="J3" type="eeI" function="polynomial" source="ion" print="yes">
      <correlation ispecies="O" especies="u" isize="3" esize="3" rcut="10">
        <coefficients id="uuO" type="Array" optimize="yes"> 8.227710241e-06 2.480817653e-06 -5.354068112e-06 -1.112644787e-05 -2.208006078e-06 5.213121933e-06 -1.537865869e-05 8.899030233e-06 6.257255156e-06 3.214580988e-06 -7.716743107e-06 -5.275682077e-06 -1.778457637e-06 7.926231121e-06 1.767406868e-06 5.451359059e-08 2.801423724e-06 4.577282736e-06 7.634608083e-06 -9.510673173e-07 -2.344131575e-06 -1.878777219e-06 3.937363358e-07 5.065353773e-07 5.086724869e-07 -1.358768154e-07</coefficients>
      </correlation>
      <correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
        <coefficients id="udO" type="Array" optimize="yes"> -6.939530224e-06 2.634169299e-05 4.046077477e-05 -8.002682388e-06 -5.396795988e-06 6.697370507e-06 5.433953051e-05 -6.336849668e-06 3.680471431e-05 -2.996059772e-05 1.99365828e-06 -3.222705626e-05 -8.091669063e-06 4.15738535e-06 4.843939112e-06 3.563650208e-07 3.786332474e-05 -1.418336941e-05 2.282691374e-05 1.29239286e-06 -4.93580873e-06 -3.052539228e-06 9.870288001e-08 1.844286407e-06 2.970561871e-07 -4.364303677e-08</coefficients>
      </correlation>
    </jastrow>
</tmp>
)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr jas_eeI = xmlFirstElementChild(root);

  eeI_JastrowBuilder jastrow(c, elec_, ions_);
  std::unique_ptr<WaveFunctionComponent> jas(jastrow.buildComponent(jas_eeI));

  using J3Type              = JeeIOrbitalSoA<PolynomialFunctor3D>;
  auto j3_uptr              = jastrow.buildComponent(jas_eeI);
  WaveFunctionComponent* j3 = dynamic_cast<J3Type*>(j3_uptr.get());
  REQUIRE(j3 != nullptr);

  // update all distance tables
  elec_.update();

  double logpsi_real = std::real(j3->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(-1.193457749)); // note: number not validated

  double KE = -0.5 * (Dot(elec_.G, elec_.G) + Sum(elec_.L));
  CHECK(KE == Approx(-0.058051245)); // note: number not validated

  using ValueType = QMCTraits::ValueType;
  using PosType   = QMCTraits::PosType;

  // set virtutal particle position
  PosType newpos(0.3, 0.2, 0.5);

  elec_.makeVirtualMoves(newpos);
  std::vector<ValueType> ratios(elec_.getTotalNum());
  j3->evaluateRatiosAlltoOne(elec_, ratios);

  CHECK(std::real(ratios[0]) == Approx(0.8744938582));
  CHECK(std::real(ratios[1]) == Approx(1.0357541137));
  CHECK(std::real(ratios[2]) == Approx(0.8302245609));
  CHECK(std::real(ratios[3]) == Approx(0.7987703724));

  elec_.makeMove(0, newpos - elec_.R[0]);
  PsiValue ratio_0 = j3->ratio(elec_, 0);
  elec_.rejectMove(0);

  elec_.makeMove(1, newpos - elec_.R[1]);
  PsiValue ratio_1 = j3->ratio(elec_, 1);
  elec_.rejectMove(1);

  elec_.makeMove(2, newpos - elec_.R[2]);
  PsiValue ratio_2 = j3->ratio(elec_, 2);
  elec_.rejectMove(2);

  elec_.makeMove(3, newpos - elec_.R[3]);
  PsiValue ratio_3 = j3->ratio(elec_, 3);
  elec_.rejectMove(3);

  CHECK(std::real(ratio_0) == Approx(0.8744938582));
  CHECK(std::real(ratio_1) == Approx(1.0357541137));
  CHECK(std::real(ratio_2) == Approx(0.8302245609));
  CHECK(std::real(ratio_3) == Approx(0.7987703724));

  UniqueOptObjRefs opt_obj_refs;
  j3->extractOptimizableObjectRefs(opt_obj_refs);
  REQUIRE(opt_obj_refs.size() == 2);

  opt_variables_type optvars;
  Vector<WaveFunctionComponent::ValueType> dlogpsi;
  Vector<WaveFunctionComponent::ValueType> dhpsioverpsi;

  for (OptimizableObject& obj : opt_obj_refs)
    obj.checkInVariablesExclusive(optvars);
  optvars.resetIndex();
  const int NumOptimizables(optvars.size());
  j3->checkOutVariables(optvars);
  dlogpsi.resize(NumOptimizables);
  dhpsioverpsi.resize(NumOptimizables);
  j3->evaluateDerivatives(elec_, optvars, dlogpsi, dhpsioverpsi);

  app_log() << std::endl << "reporting dlogpsi and dhpsioverpsi" << std::scientific << std::endl;
  for (int iparam = 0; iparam < NumOptimizables; iparam++)
    app_log() << "param=" << iparam << " : " << dlogpsi[iparam] << "  " << dhpsioverpsi[iparam] << std::endl;
  app_log() << std::endl;

  CHECK(std::real(dlogpsi[43]) == Approx(1.3358726814e+05));
  CHECK(std::real(dhpsioverpsi[43]) == Approx(-2.3246270644e+05));

  Vector<WaveFunctionComponent::ValueType> dlogpsiWF;
  dlogpsiWF.resize(NumOptimizables);
  j3->evaluateDerivativesWF(elec_, optvars, dlogpsiWF);
  for (int i = 0; i < NumOptimizables; i++)
    CHECK(dlogpsi[i] == ValueApprox(dlogpsiWF[i]));

  VirtualParticleSet VP(elec_, 2);
  std::vector<PosType> newpos2(2);
  std::vector<ValueType> ratios2(2);
  newpos2[0] = newpos - elec_.R[1];
  newpos2[1] = PosType(0.2, 0.5, 0.3) - elec_.R[1];
  VP.makeMoves(elec_, 1, newpos2);
  j3->evaluateRatios(VP, ratios2);

  CHECK(std::real(ratios2[0]) == Approx(1.0357541137));
  CHECK(std::real(ratios2[1]) == Approx(1.0257141422));

  std::fill(ratios2.begin(), ratios2.end(), 0);
  Matrix<ValueType> dratio(2, NumOptimizables);
  j3->evaluateDerivRatios(VP, optvars, ratios2, dratio);

  CHECK(std::real(ratios2[0]) == Approx(1.0357541137));
  CHECK(std::real(ratios2[1]) == Approx(1.0257141422));
  CHECK(std::real(dratio[0][43]) == Approx(-1.4282569e+03));

  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection wfc_res("test_wfc_res");

  elec_.createResource(pset_res);
  j3->createResource(wfc_res);

  // make a clones
  ParticleSet elec_clone(elec_);
  auto j3_clone = j3->makeClone(elec_clone);

  // testing batched interfaces
  RefVectorWithLeader<ParticleSet> p_ref_list(elec_, {elec_, elec_clone});
  RefVectorWithLeader<WaveFunctionComponent> j3_ref_list(*j3, {*j3, *j3_clone});

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_ref_list);
  ResourceCollectionTeamLock<WaveFunctionComponent> mw_wfc_lock(wfc_res, j3_ref_list);

  std::vector<bool> isAccepted(2, true);
  ParticleSet::mw_update(p_ref_list);
  j3->mw_recompute(j3_ref_list, p_ref_list, isAccepted);

  // test NLPP related APIs
  const int nknot = 3;
  VirtualParticleSet vp(elec_, nknot), vp_clone(elec_clone, nknot);
  RefVectorWithLeader<VirtualParticleSet> vp_list(vp, {vp, vp_clone});
  ResourceCollection vp_res("test_vp_res");
  vp.createResource(vp_res);
  ResourceCollectionTeamLock<VirtualParticleSet> mw_vp_lock(vp_res, vp_list);

  const int ei_table_index = elec_.addTable(ions_);
  const auto& ei_table1    = elec_.getDistTableAB(ei_table_index);
  // make virtual move of elec 0, reference ion 1
  NLPPJob<RealType> job1(1, 0, ei_table1.getDistances()[0][1], -ei_table1.getDisplacements()[0][1]);
  const auto& ei_table2 = elec_clone.getDistTableAB(ei_table_index);
  // make virtual move of elec 1, reference ion 3
  NLPPJob<RealType> job2(3, 1, ei_table2.getDistances()[1][3], -ei_table2.getDisplacements()[1][3]);

  std::vector<PosType> deltaV1{{0.1, 0.2, 0.3}, {0.1, 0.3, 0.2}, {0.2, 0.1, 0.3}};
  std::vector<PosType> deltaV2{{0.02, 0.01, 0.03}, {0.02, 0.03, 0.01}, {0.03, 0.01, 0.02}};

  VirtualParticleSet::mw_makeMoves(vp_list, p_ref_list, {deltaV1, deltaV2}, {job1, job2}, false);

  std::vector<std::vector<ValueType>> nlpp_ratios(2);
  nlpp_ratios[0].resize(nknot);
  nlpp_ratios[1].resize(nknot);
  j3->mw_evaluateRatios(j3_ref_list, RefVectorWithLeader<const VirtualParticleSet>(vp, {vp, vp_clone}), nlpp_ratios);

  CHECK(ValueApprox(nlpp_ratios[0][0]) == ValueType(1.0273599625));
  CHECK(ValueApprox(nlpp_ratios[0][1]) == ValueType(1.0227555037));
  CHECK(ValueApprox(nlpp_ratios[0][2]) == ValueType(1.0473958254));
  CHECK(ValueApprox(nlpp_ratios[1][0]) == ValueType(1.0013145208));
  CHECK(ValueApprox(nlpp_ratios[1][1]) == ValueType(1.0011137724));
  CHECK(ValueApprox(nlpp_ratios[1][2]) == ValueType(1.0017225742));
}

test_LCAO_DiamondC_2x1x1_cplx()

void qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx

(

const bool

useOffload

)

Definition at line 454 of file test_LCAO_diamondC_2x1x1.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), VirtualParticleSet::createResource(), ParticleSet::createResource(), LCAOrbitalBuilder::createSPOSetFromXML(), QMCTraits::DIM, doc, ParticleSet::getDistTableAB(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), imag(), ispecies, lattice, VirtualParticleSet::mw_makeMoves(), ParticleSet::mw_update(), okay, Libxml2Document::parseFromString(), ParticleSet::print(), LatticeParser::put(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  using VT       = SPOSet::ValueType;
  Communicate* c = OHMMS::Controller;

  const char* particles = R"(<simulationcell>
     <parameter name="lattice" units="bohr">
        6.7463223   6.7463223   0.0
        0.0         3.37316115  3.37316115
        3.37316115  0.0         3.37316115
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
  </simulationcell>
)";

  Libxml2Document doc_lattice;
  REQUIRE(doc_lattice.parseFromString(particles));

  // read lattice
  ParticleSet::ParticleLayout lattice;
  LatticeParser lp(lattice);
  lp.put(doc_lattice.getRoot());
  lattice.print(app_log(), 0);

  SimulationCell simcell(lattice);
  ParticleSet ions_(simcell);

  ions_.setName("ion0");
  ions_.create({4});
  ions_.R[0]           = {0.0, 0.0, 0.0};
  ions_.R[1]           = {1.686580575, 1.686580575, 1.686580575};
  ions_.R[2]           = {3.37316115, 3.37316115, 0.0};
  ions_.R[3]           = {5.059741726, 5.059741726, 1.686580575};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  const int Cidx       = ispecies.addSpecies("C");

  ions_.print(app_log());
  ions_.update(); // propagate SoA.

  ParticleSet elec_(simcell);
  elec_.setName("elec");
  elec_.create({8, 8});
  elec_.R[0] = {0.0, 1.0, 0.0};
  elec_.R[1] = {0.0, 1.1, 0.0};
  elec_.R[2] = {0.0, 1.2, 0.0};
  elec_.R[3] = {0.0, 1.3, 0.0};

  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  const int upIdx              = tspecies.addSpecies("u");
  const int downIdx            = tspecies.addSpecies("d");
  const int chargeIdx          = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  const int ei_table_index     = elec_.addTable(ions_);

  // diamondC_2x1x1
  // from tests/solids/diamondC_2x1x1-Gaussian_pp_cplx/C_Diamond-tiled-cplx.wfj.xml
  const std::string wf_xml_str     = R"(
    <sposet_collection type="molecularorbital" name="LCAOBSet" source="ion0" transform="yes" twist="0.07761248  0.07761248  -0.07761248" href="C_Diamond_2x1x1-Gaussian-tiled-cplx.h5" PBCimages="5  5  5" gpu="no">
      <basisset name="LCAOBSet" key="GTO" transform="yes">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
      </basisset>
      <sposet name="spoud" size="8" >
        <occupation mode="ground"/>
        <coefficient size="52" spindataset="0"/>
      </sposet>
    </sposet_collection>
  )";
  const std::string wf_omp_xml_str = R"(
    <sposet_collection type="molecularorbital" name="LCAOBSet" source="ion0" transform="yes" twist="0.07761248  0.07761248  -0.07761248" href="C_Diamond_2x1x1-Gaussian-tiled-cplx.h5" PBCimages="5  5  5" gpu="omptarget">
      <basisset name="LCAOBSet" key="GTO" transform="yes">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
      </basisset>
      <sposet name="spoud" size="8" >
        <occupation mode="ground"/>
        <coefficient size="52" spindataset="0"/>
      </sposet>
    </sposet_collection>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(useOffload ? wf_omp_xml_str : wf_xml_str);
  REQUIRE(okay);

  xmlNodePtr root       = doc.getRoot();
  xmlNodePtr bset_xml   = xmlFirstElementChild(root);
  xmlNodePtr sposet_xml = xmlNextElementSibling(bset_xml);

  LCAOrbitalBuilder lcaoSet(elec_, ions_, c, root);
  auto spo = lcaoSet.createSPOSetFromXML(sposet_xml);
  REQUIRE(spo);
  auto& lcao_spos = dynamic_cast<const LCAOrbitalSet&>(*spo);
  CHECK(!lcao_spos.isIdentity());

  const int norb = spo->getOrbitalSetSize();
  app_log() << "norb: " << norb << std::endl;

  // test batched interfaces with 2 walkers
  const size_t nw = 2;

  ParticleSet elec_2(elec_);
  // interchange positions
  elec_2.R[0] = elec_.R[1];
  elec_2.R[1] = elec_.R[0];

  RefVectorWithLeader<ParticleSet> p_list(elec_, {elec_, elec_2});

  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo, {*spo, *spo_2});

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec_.createResource(pset_res);
  spo->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);
  ParticleSet::mw_update(p_list);

  SECTION("LCAOrbitalSet::mw_evaluateVGL")
  {
    SPOSet::ValueVector psiref_0(norb);
    SPOSet::GradVector dpsiref_0(norb);
    SPOSet::ValueVector d2psiref_0(norb);
    SPOSet::ValueVector psiref_1(norb);
    SPOSet::GradVector dpsiref_1(norb);
    SPOSet::ValueVector d2psiref_1(norb);

    spo_2->evaluateVGL(elec_2, 0, psiref_1, dpsiref_1, d2psiref_1);
    spo->evaluateVGL(elec_, 0, psiref_0, dpsiref_0, d2psiref_0);
    SECTION("single-walker VGL")
    {
      CHECK(Approx(std::real(psiref_0[0])) == 0.10394953298732);
      CHECK(Approx(std::real(d2psiref_0[0])) == -0.15355833615767);
      CHECK(Approx(std::real(dpsiref_0[0][0])) == -0.00066360565262);
      CHECK(Approx(std::real(dpsiref_0[0][1])) == -0.03040447635885);
      CHECK(Approx(std::real(dpsiref_0[0][2])) == 0.00066400579544);
      CHECK(Approx(std::real(psiref_0[1])) == 0.04007076321982);
      CHECK(Approx(std::real(d2psiref_0[1])) == -0.13347762878346);
      CHECK(Approx(std::real(dpsiref_0[1][0])) == 0.06427121424074);
      CHECK(Approx(std::real(dpsiref_0[1][1])) == -0.03145499248870);
      CHECK(Approx(std::real(dpsiref_0[1][2])) == 0.09703977123104);

      CHECK(Approx(std::real(psiref_1[0])) == 0.10041826765555);
      CHECK(Approx(std::real(d2psiref_1[0])) == -0.11271657756448);
      CHECK(Approx(std::real(dpsiref_1[0][0])) == -0.00056949645372);
      CHECK(Approx(std::real(dpsiref_1[0][1])) == -0.03940982127946);
      CHECK(Approx(std::real(dpsiref_1[0][2])) == 0.00056995118020);
      CHECK(Approx(std::real(psiref_1[1])) == 0.03692120161253);
      CHECK(Approx(std::real(d2psiref_1[1])) == -0.10225156633271);
      CHECK(Approx(std::real(dpsiref_1[1][0])) == 0.05862729651642);
      CHECK(Approx(std::real(dpsiref_1[1][1])) == -0.03141220770622);
      CHECK(Approx(std::real(dpsiref_1[1][2])) == 0.08454924955444);

      CHECK(Approx(std::imag(psiref_0[0])) == 0.00920567821605);
      CHECK(Approx(std::imag(d2psiref_0[0])) == -0.01897980702117);
      CHECK(Approx(std::imag(dpsiref_0[0][0])) == 0.00599757336742);
      CHECK(Approx(std::imag(dpsiref_0[0][1])) == 0.00009471083794);
      CHECK(Approx(std::imag(dpsiref_0[0][2])) == -0.00599734141981);
      CHECK(Approx(std::imag(psiref_0[1])) == -0.07297020296665);
      CHECK(Approx(std::imag(d2psiref_0[1])) == 0.24972839540365);
      CHECK(Approx(std::imag(dpsiref_0[1][0])) == -0.14785027769482);
      CHECK(Approx(std::imag(dpsiref_0[1][1])) == 0.05546078377043);
      CHECK(Approx(std::imag(dpsiref_0[1][2])) == -0.19276310593334);

      CHECK(Approx(std::imag(psiref_1[0])) == 0.00921878891696);
      CHECK(Approx(std::imag(d2psiref_1[0])) == -0.01501853597019);
      CHECK(Approx(std::imag(dpsiref_1[0][0])) == 0.00531194469490);
      CHECK(Approx(std::imag(dpsiref_1[0][1])) == 0.00017539927704);
      CHECK(Approx(std::imag(dpsiref_1[0][2])) == -0.00531168663225);
      CHECK(Approx(std::imag(psiref_1[1])) == -0.06736883166719);
      CHECK(Approx(std::imag(d2psiref_1[1])) == 0.19452200419216);
      CHECK(Approx(std::imag(dpsiref_1[1][0])) == -0.13949226666533);
      CHECK(Approx(std::imag(dpsiref_1[1][1])) == 0.05635953434634);
      CHECK(Approx(std::imag(dpsiref_1[1][2])) == -0.17227552311686);
    }

    SPOSet::ValueVector psi_v_1(norb);
    SPOSet::ValueVector psi_v_2(norb);
    RefVector<SPOSet::ValueVector> psi_v_list{psi_v_1, psi_v_2};
    spo->mw_evaluateValue(spo_list, p_list, 0, psi_v_list);
    SECTION("multi-walker V")
    {
      CHECK(Approx(std::real(psi_v_list[0].get()[0])) == 0.10394953298732);
      CHECK(Approx(std::real(psi_v_list[0].get()[1])) == 0.04007076321982);
      CHECK(Approx(std::real(psi_v_list[1].get()[0])) == 0.10041826765555);
      CHECK(Approx(std::real(psi_v_list[1].get()[1])) == 0.03692120161253);

      CHECK(Approx(std::imag(psi_v_list[0].get()[0])) == 0.00920567821605);
      CHECK(Approx(std::imag(psi_v_list[0].get()[1])) == -0.07297020296665);
      CHECK(Approx(std::imag(psi_v_list[1].get()[0])) == 0.00921878891696);
      CHECK(Approx(std::imag(psi_v_list[1].get()[1])) == -0.06736883166719);
    }


    SPOSet::ValueVector psi_1(norb);
    SPOSet::GradVector dpsi_1(norb);
    SPOSet::ValueVector d2psi_1(norb);
    SPOSet::ValueVector psi_2(norb);
    SPOSet::GradVector dpsi_2(norb);
    SPOSet::ValueVector d2psi_2(norb);
    RefVector<SPOSet::ValueVector> psi_list   = {psi_1, psi_2};
    RefVector<SPOSet::GradVector> dpsi_list   = {dpsi_1, dpsi_2};
    RefVector<SPOSet::ValueVector> d2psi_list = {d2psi_1, d2psi_2};
    spo->mw_evaluateVGL(spo_list, p_list, 0, psi_list, dpsi_list, d2psi_list);
    SECTION("multi-walker VGL")
    {
      CHECK(Approx(std::real(psi_list[0].get()[0])) == 0.10394953298732);
      CHECK(Approx(std::real(d2psi_list[0].get()[0])) == -0.15355833615767);
      CHECK(Approx(std::real(dpsi_list[0].get()[0][0])) == -0.00066360565262);
      CHECK(Approx(std::real(dpsi_list[0].get()[0][1])) == -0.03040447635885);
      CHECK(Approx(std::real(dpsi_list[0].get()[0][2])) == 0.00066400579544);
      CHECK(Approx(std::real(psi_list[0].get()[1])) == 0.04007076321982);
      CHECK(Approx(std::real(d2psi_list[0].get()[1])) == -0.13347762878346);
      CHECK(Approx(std::real(dpsi_list[0].get()[1][0])) == 0.06427121424074);
      CHECK(Approx(std::real(dpsi_list[0].get()[1][1])) == -0.03145499248870);
      CHECK(Approx(std::real(dpsi_list[0].get()[1][2])) == 0.09703977123104);

      CHECK(Approx(std::real(psi_list[1].get()[0])) == 0.10041826765555);
      CHECK(Approx(std::real(d2psi_list[1].get()[0])) == -0.11271657756448);
      CHECK(Approx(std::real(dpsi_list[1].get()[0][0])) == -0.00056949645372);
      CHECK(Approx(std::real(dpsi_list[1].get()[0][1])) == -0.03940982127946);
      CHECK(Approx(std::real(dpsi_list[1].get()[0][2])) == 0.00056995118020);
      CHECK(Approx(std::real(psi_list[1].get()[1])) == 0.03692120161253);
      CHECK(Approx(std::real(d2psi_list[1].get()[1])) == -0.10225156633271);
      CHECK(Approx(std::real(dpsi_list[1].get()[1][0])) == 0.05862729651642);
      CHECK(Approx(std::real(dpsi_list[1].get()[1][1])) == -0.03141220770622);
      CHECK(Approx(std::real(dpsi_list[1].get()[1][2])) == 0.08454924955444);

      CHECK(Approx(std::imag(psi_list[0].get()[0])) == 0.00920567821605);
      CHECK(Approx(std::imag(d2psi_list[0].get()[0])) == -0.01897980702117);
      CHECK(Approx(std::imag(dpsi_list[0].get()[0][0])) == 0.00599757336742);
      CHECK(Approx(std::imag(dpsi_list[0].get()[0][1])) == 0.00009471083794);
      CHECK(Approx(std::imag(dpsi_list[0].get()[0][2])) == -0.00599734141981);
      CHECK(Approx(std::imag(psi_list[0].get()[1])) == -0.07297020296665);
      CHECK(Approx(std::imag(d2psi_list[0].get()[1])) == 0.24972839540365);
      CHECK(Approx(std::imag(dpsi_list[0].get()[1][0])) == -0.14785027769482);
      CHECK(Approx(std::imag(dpsi_list[0].get()[1][1])) == 0.05546078377043);
      CHECK(Approx(std::imag(dpsi_list[0].get()[1][2])) == -0.19276310593334);

      CHECK(Approx(std::imag(psi_list[1].get()[0])) == 0.00921878891696);
      CHECK(Approx(std::imag(d2psi_list[1].get()[0])) == -0.01501853597019);
      CHECK(Approx(std::imag(dpsi_list[1].get()[0][0])) == 0.00531194469490);
      CHECK(Approx(std::imag(dpsi_list[1].get()[0][1])) == 0.00017539927704);
      CHECK(Approx(std::imag(dpsi_list[1].get()[0][2])) == -0.00531168663225);
      CHECK(Approx(std::imag(psi_list[1].get()[1])) == -0.06736883166719);
      CHECK(Approx(std::imag(d2psi_list[1].get()[1])) == 0.19452200419216);
      CHECK(Approx(std::imag(dpsi_list[1].get()[1][0])) == -0.13949226666533);
      CHECK(Approx(std::imag(dpsi_list[1].get()[1][1])) == 0.05635953434634);
      CHECK(Approx(std::imag(dpsi_list[1].get()[1][2])) == -0.17227552311686);
    }


    SECTION("compare MW/SW V/VGL")
    {
      //real
      for (size_t iorb = 0; iorb < norb; iorb++)
      {
        CHECK(Approx(std::real(psi_list[0].get()[iorb])) == std::real(psiref_0[iorb]));
        CHECK(Approx(std::real(psi_list[1].get()[iorb])) == std::real(psiref_1[iorb]));
        CHECK(Approx(std::real(d2psi_list[0].get()[iorb])) == std::real(d2psiref_0[iorb]));
        CHECK(Approx(std::real(d2psi_list[1].get()[iorb])) == std::real(d2psiref_1[iorb]));
        for (size_t idim = 0; idim < SPOSet::DIM; idim++)
        {
          CHECK(Approx(std::real(dpsi_list[0].get()[iorb][idim])) == std::real(dpsiref_0[iorb][idim]));
          CHECK(Approx(std::real(dpsi_list[1].get()[iorb][idim])) == std::real(dpsiref_1[iorb][idim]));
        }
      }
      for (size_t iorb = 0; iorb < norb; iorb++)
        for (size_t iw = 0; iw < nw; iw++)
          CHECK(Approx(std::real(psi_v_list[iw].get()[iorb])) == std::real(psi_list[iw].get()[iorb]));
      //imag
      for (size_t iorb = 0; iorb < norb; iorb++)
      {
        CHECK(Approx(std::imag(psi_list[0].get()[iorb])) == std::imag(psiref_0[iorb]));
        CHECK(Approx(std::imag(psi_list[1].get()[iorb])) == std::imag(psiref_1[iorb]));
        CHECK(Approx(std::imag(d2psi_list[0].get()[iorb])) == std::imag(d2psiref_0[iorb]));
        CHECK(Approx(std::imag(d2psi_list[1].get()[iorb])) == std::imag(d2psiref_1[iorb]));
        for (size_t idim = 0; idim < SPOSet::DIM; idim++)
        {
          CHECK(Approx(std::imag(dpsi_list[0].get()[iorb][idim])) == std::imag(dpsiref_0[iorb][idim]));
          CHECK(Approx(std::imag(dpsi_list[1].get()[iorb][idim])) == std::imag(dpsiref_1[iorb][idim]));
        }
      }
      for (size_t iorb = 0; iorb < norb; iorb++)
        for (size_t iw = 0; iw < nw; iw++)
          CHECK(Approx(std::imag(psi_v_list[iw].get()[iorb])) == std::imag(psi_list[iw].get()[iorb]));
    }
    // app_log() << "vgl_refvalues: \n" << std::setprecision(14);
    // for (int iorb = 0; iorb < 2; iorb++)
    // {
    //   app_log() << "CHECK(Approx(std::real(psiref_0[" << iorb << "])) == " << std::real(psiref_0[iorb]) << ");\n";
    //   app_log() << "CHECK(Approx(std::real(d2psiref_0[" << iorb << "])) == " << std::real(d2psiref_0[iorb]) << ");\n";
    //   for (int idim = 0; idim < 3; idim++)
    //     app_log() << "CHECK(Approx(std::real(dpsiref_0[" << iorb << "][" << idim
    //               << "])) == " << std::real(dpsiref_0[iorb][idim]) << ");\n";
    // }
    // for (int iorb = 0; iorb < 2; iorb++)
    // {
    //   app_log() << "CHECK(Approx(std::real(psiref_1[" << iorb << "])) == " << std::real(psiref_1[iorb]) << ");\n";
    //   app_log() << "CHECK(Approx(std::real(d2psiref_1[" << iorb << "])) == " << std::real(d2psiref_1[iorb]) << "));\n";
    //   for (int idim = 0; idim < 3; idim++)
    //     app_log() << "CHECK(Approx(std::real(dpsiref_1[" << iorb << "][" << idim
    //               << "])) == " << std::real(dpsiref_1[iorb][idim]) << ");\n";
    // }
    // app_log() << "vgl_refvalues: \n" << std::setprecision(14);
    // for (int iorb = 0; iorb < 2; iorb++)
    // {
    //   app_log() << "CHECK(Approx(std::imag(psiref_0[" << iorb << "])) == " << std::imag(psiref_0[iorb]) << ");\n";
    //   app_log() << "CHECK(Approx(std::imag(d2psiref_0[" << iorb << "])) == " << std::imag(d2psiref_0[iorb]) << ");\n";
    //   for (int idim = 0; idim < 3; idim++)
    //     app_log() << "CHECK(Approx(std::imag(dpsiref_0[" << iorb << "][" << idim
    //               << "])) == " << std::imag(dpsiref_0[iorb][idim]) << ");\n";
    // }
    // for (int iorb = 0; iorb < 2; iorb++)
    // {
    //   app_log() << "CHECK(Approx(std::imag(psiref_1[" << iorb << "])) == " << std::imag(psiref_1[iorb]) << ");\n";
    //   app_log() << "CHECK(Approx(std::imag(d2psiref_1[" << iorb << "])) == " << std::imag(d2psiref_1[iorb]) << "));\n";
    //   for (int idim = 0; idim < 3; idim++)
    //     app_log() << "CHECK(Approx(std::imag(dpsiref_1[" << iorb << "][" << idim
    //               << "])) == " << std::imag(dpsiref_1[iorb][idim]) << ");" << std::endl;
    // }
  }

  SECTION("LCAOrbitalSet::mw_evaluateDetRatios")
  {
    // make VPs
    const size_t nvp_                  = 4;
    const size_t nvp_2                 = 3;
    const std::vector<size_t> nvp_list = {nvp_, nvp_2};
    VirtualParticleSet VP_(elec_, nvp_);
    VirtualParticleSet VP_2(elec_2, nvp_2);

    // move VPs
    std::vector<ParticleSet::SingleParticlePos> newpos_vp_(nvp_);
    std::vector<ParticleSet::SingleParticlePos> newpos_vp_2(nvp_2);
    for (int i = 0; i < nvp_; i++)
    {
      newpos_vp_[i][0] = 0.1 * i;
      newpos_vp_[i][1] = 0.2 * i;
      newpos_vp_[i][2] = 0.3 * i;
    }
    for (int i = 0; i < nvp_2; i++)
    {
      newpos_vp_2[i][0] = 0.2 * i;
      newpos_vp_2[i][1] = 0.3 * i;
      newpos_vp_2[i][2] = 0.4 * i;
    }

    const auto& ei_table_  = elec_.getDistTableAB(ei_table_index);
    const auto& ei_table_2 = elec_2.getDistTableAB(ei_table_index);
    // make virtual move of elec 0, reference ion 1
    NLPPJob<SPOSet::RealType> job_(1, 0, ei_table_.getDistances()[0][1], -ei_table_.getDisplacements()[0][1]);
    // make virtual move of elec 1, reference ion 3
    NLPPJob<SPOSet::RealType> job_2(3, 1, ei_table_2.getDistances()[1][3], -ei_table_2.getDisplacements()[1][3]);

    // make VP refvec
    RefVectorWithLeader<VirtualParticleSet> vp_list(VP_, {VP_, VP_2});

    ResourceCollection vp_res("test_vp_res");
    VP_.createResource(vp_res);
    ResourceCollectionTeamLock<VirtualParticleSet> mw_vpset_lock(vp_res, vp_list);
    VirtualParticleSet::mw_makeMoves(vp_list, p_list, {newpos_vp_, newpos_vp_2}, {job_, job_2}, false);

    // fill invrow with dummy data for each walker
    OffloadVector<SPOSet::ValueType> psiMinv_data_0(norb), psiMinv_data_1(norb);
    LCAOrbitalSet::ValueVector psiMinv_ref_0(psiMinv_data_0.data(), norb), psiMinv_ref_1(psiMinv_data_1.data(), norb);
    for (int i = 0; i < norb; i++)
    {
      psiMinv_data_0[i] = 0.1 * i;
      psiMinv_data_1[i] = 0.2 * i;
    }
    psiMinv_data_0.updateTo();
    psiMinv_data_1.updateTo();

    std::vector<const SPOSet::ValueType*> invRow_ptr_list;
    if (spo->isOMPoffload())
      invRow_ptr_list = {psiMinv_data_0.device_data(), psiMinv_data_1.device_data()};
    else
      invRow_ptr_list = {psiMinv_data_0.data(), psiMinv_data_1.data()};

    // ratios_list
    std::vector<std::vector<SPOSet::ValueType>> ratios_list(nw);
    for (size_t iw = 0; iw < nw; iw++)
      ratios_list[iw].resize(nvp_list[iw]);

    // just need dummy refvec with correct size
    SPOSet::ValueVector tmp_psi0(norb), tmp_psi1(norb);
    RefVector<SPOSet::ValueVector> tmp_psi_list{tmp_psi0, tmp_psi1};
    spo->mw_evaluateDetRatios(spo_list, RefVectorWithLeader<const VirtualParticleSet>(VP_, {VP_, VP_2}), tmp_psi_list,
                              invRow_ptr_list, ratios_list);

    std::vector<SPOSet::ValueType> ratios_ref_0(nvp_);
    std::vector<SPOSet::ValueType> ratios_ref_1(nvp_2);
    // single-walker functions for reference
    spo->evaluateDetRatios(VP_, tmp_psi0, psiMinv_ref_0, ratios_ref_0);
    spo_2->evaluateDetRatios(VP_2, tmp_psi1, psiMinv_ref_1, ratios_ref_1);

    for (int ivp = 0; ivp < nvp_; ivp++)
      CHECK(Approx(std::real(ratios_list[0][ivp])) == std::real(ratios_ref_0[ivp]));
    for (int ivp = 0; ivp < nvp_2; ivp++)
      CHECK(Approx(std::real(ratios_list[1][ivp])) == std::real(ratios_ref_1[ivp]));
    for (int ivp = 0; ivp < nvp_; ivp++)
      CHECK(Approx(std::imag(ratios_list[0][ivp])) == std::imag(ratios_ref_0[ivp]));
    for (int ivp = 0; ivp < nvp_2; ivp++)
      CHECK(Approx(std::imag(ratios_list[1][ivp])) == std::imag(ratios_ref_1[ivp]));

    CHECK(Approx(std::real(ratios_ref_0[0])) == 0.0963445284);
    CHECK(Approx(std::real(ratios_ref_0[1])) == 0.0784621772);
    CHECK(Approx(std::real(ratios_ref_0[2])) == 0.0312479567);
    CHECK(Approx(std::real(ratios_ref_0[3])) == -0.0240189529);
    CHECK(Approx(std::real(ratios_ref_1[0])) == 0.1926890568);
    CHECK(Approx(std::real(ratios_ref_1[1])) == 0.1037508495);
    CHECK(Approx(std::real(ratios_ref_1[2])) == -0.0747915097);

    CHECK(Approx(std::real(ratios_list[0][0])) == 0.0963445284);
    CHECK(Approx(std::real(ratios_list[0][1])) == 0.0784621772);
    CHECK(Approx(std::real(ratios_list[0][2])) == 0.0312479567);
    CHECK(Approx(std::real(ratios_list[0][3])) == -0.0240189529);
    CHECK(Approx(std::real(ratios_list[1][0])) == 0.1926890568);
    CHECK(Approx(std::real(ratios_list[1][1])) == 0.1037508495);
    CHECK(Approx(std::real(ratios_list[1][2])) == -0.0747915097);

    CHECK(Approx(std::imag(ratios_ref_0[0])) == -0.0090812301);
    CHECK(Approx(std::imag(ratios_ref_0[1])) == -0.0385825385);
    CHECK(Approx(std::imag(ratios_ref_0[2])) == -0.0610830209);
    CHECK(Approx(std::imag(ratios_ref_0[3])) == -0.0809775403);
    CHECK(Approx(std::imag(ratios_ref_1[0])) == -0.0181624602);
    CHECK(Approx(std::imag(ratios_ref_1[1])) == -0.0856868673);
    CHECK(Approx(std::imag(ratios_ref_1[2])) == -0.1487774316);

    CHECK(Approx(std::imag(ratios_list[0][0])) == -0.0090812301);
    CHECK(Approx(std::imag(ratios_list[0][1])) == -0.0385825385);
    CHECK(Approx(std::imag(ratios_list[0][2])) == -0.0610830209);
    CHECK(Approx(std::imag(ratios_list[0][3])) == -0.0809775403);
    CHECK(Approx(std::imag(ratios_list[1][0])) == -0.0181624602);
    CHECK(Approx(std::imag(ratios_list[1][1])) == -0.0856868673);
    CHECK(Approx(std::imag(ratios_list[1][2])) == -0.1487774316);

    // // print SW ref values
    // for (int ivp = 0; ivp < nvp_; ivp++)
    //   app_log() << "CHECK(Approx(std::real(ratios_ref_0[" << ivp << "])) == " << std::real(ratios_ref_0[ivp]) << ");\n";
    // for (int ivp = 0; ivp < nvp_2; ivp++)
    //   app_log() << "CHECK(Approx(std::real(ratios_ref_1[" << ivp << "])) == " << std::real(ratios_ref_1[ivp]) << ");\n";

    // // print MW ref values
    // for (int iw = 0; iw < nw; iw++)
    //   for (int ivp = 0; ivp < nvp_list[iw]; ivp++)
    //     app_log() << "CHECK(Approx(std::real(ratios_list[" << iw << "][" << ivp
    //               << "])) == " << std::real(ratios_list[iw][ivp]) << ");\n";
    // for (int iw = 0; iw < nw; iw++)
    //   for (int ivp = 0; ivp < nvp_list[iw]; ivp++)
    //     app_log() << "CHECK(Approx(std::imag(ratios_list[" << iw << "][" << ivp
    //               << "])) == " << std::imag(ratios_list[iw][ivp]) << ");\n";
  }
}

test_LCAO_DiamondC_2x1x1_real()

void qmcplusplus::test_LCAO_DiamondC_2x1x1_real

(

const bool

useOffload

)

Definition at line 37 of file test_LCAO_diamondC_2x1x1.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), VirtualParticleSet::createResource(), ParticleSet::createResource(), LCAOrbitalBuilder::createSPOSetFromXML(), Vector< T, Alloc >::data(), Vector< T, Alloc >::device_data(), QMCTraits::DIM, QMCTraits::DIM_VGL, doc, ParticleSet::getDistTableAB(), Libxml2Document::getRoot(), ParticleSet::getSpeciesSet(), imag(), ispecies, lattice, VirtualParticleSet::mw_makeMoves(), ParticleSet::mw_update(), okay, Libxml2Document::parseFromString(), ParticleSet::print(), LatticeParser::put(), ParticleSet::R, REQUIRE(), Array< T, D, ALLOC >::resize(), ParticleSet::setName(), ParticleSet::update(), and Vector< T, Alloc >::updateTo().

Referenced by TEST_CASE().

{
  using VT       = SPOSet::ValueType;
  Communicate* c = OHMMS::Controller;

  const char* particles = R"(<simulationcell>
     <parameter name="lattice" units="bohr">
        6.7463223   6.7463223   0.0
        0.0         3.37316115  3.37316115
        3.37316115  0.0         3.37316115
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
  </simulationcell>
)";

  Libxml2Document doc_lattice;
  REQUIRE(doc_lattice.parseFromString(particles));

  // read lattice
  ParticleSet::ParticleLayout lattice;
  LatticeParser lp(lattice);
  lp.put(doc_lattice.getRoot());
  lattice.print(app_log(), 0);

  SimulationCell simcell(lattice);
  ParticleSet ions_(simcell);

  ions_.setName("ion0");
  ions_.create({4});
  ions_.R[0]           = {0.0, 0.0, 0.0};
  ions_.R[1]           = {1.686580575, 1.686580575, 1.686580575};
  ions_.R[2]           = {3.37316115, 3.37316115, 0.0};
  ions_.R[3]           = {5.059741726, 5.059741726, 1.686580575};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  const int Cidx       = ispecies.addSpecies("C");

  ions_.print(app_log());
  ions_.update(); // propagate SoA.

  ParticleSet elec_(simcell);
  elec_.setName("elec");
  elec_.create({8, 8});
  elec_.R[0] = {0.0, 1.0, 0.0};
  elec_.R[1] = {0.0, 1.1, 0.0};
  elec_.R[2] = {0.0, 1.2, 0.0};
  elec_.R[3] = {0.0, 1.3, 0.0};

  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  const int upIdx              = tspecies.addSpecies("u");
  const int downIdx            = tspecies.addSpecies("d");
  const int chargeIdx          = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  const int ei_table_index     = elec_.addTable(ions_);

  // diamondC_2x1x1
  // from tests/solids/diamondC_2x1x1-Gaussian_pp/C_Diamond-Twist0.wfj.xml
  const std::string wf_xml_str     = R"(
    <sposet_collection type="molecularorbital" name="LCAOBSet" source="ion0" transform="yes" twist="0  0  0" href="C_Diamond_2x1x1-Gaussian.h5" PBCimages="5  5  5" gpu="no">
      <basisset name="LCAOBSet" key="GTO" transform="yes">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
      </basisset>
      <sposet name="spoud" size="8">
        <occupation mode="ground"/>
        <coefficient size="116" spindataset="0"/>
      </sposet>
    </sposet_collection>
  )";
  const std::string wf_omp_xml_str = R"(
    <sposet_collection type="molecularorbital" name="LCAOBSet" source="ion0" transform="yes" twist="0  0  0" href="C_Diamond_2x1x1-Gaussian.h5" PBCimages="5  5  5" gpu="omptarget">
      <basisset name="LCAOBSet" key="GTO" transform="yes">
        <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
      </basisset>
      <sposet name="spoud" size="8">
        <occupation mode="ground"/>
        <coefficient size="116" spindataset="0"/>
      </sposet>
    </sposet_collection>
  )";
  Libxml2Document doc;
  bool okay = doc.parseFromString(useOffload ? wf_omp_xml_str : wf_xml_str);
  REQUIRE(okay);

  xmlNodePtr root       = doc.getRoot();
  xmlNodePtr bset_xml   = xmlFirstElementChild(root);
  xmlNodePtr sposet_xml = xmlNextElementSibling(bset_xml);

  LCAOrbitalBuilder lcaoSet(elec_, ions_, c, root);
  auto spo = lcaoSet.createSPOSetFromXML(sposet_xml);
  REQUIRE(spo);
  auto& lcao_spos = dynamic_cast<const LCAOrbitalSet&>(*spo);
  CHECK(!lcao_spos.isIdentity());

  const int norb = spo->getOrbitalSetSize();
  app_log() << "norb: " << norb << std::endl;

  // test batched interfaces with 2 walkers
  const size_t nw = 2;

  ParticleSet elec_2(elec_);
  // interchange positions
  elec_2.R[0] = elec_.R[1];
  elec_2.R[1] = elec_.R[0];

  RefVectorWithLeader<ParticleSet> p_list(elec_, {elec_, elec_2});

  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo, {*spo, *spo_2});

  ResourceCollection pset_res("test_pset_res");
  ResourceCollection spo_res("test_spo_res");

  elec_.createResource(pset_res);
  spo->createResource(spo_res);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
  ResourceCollectionTeamLock<SPOSet> mw_sposet_lock(spo_res, spo_list);
  ParticleSet::mw_update(p_list);

  SECTION("LCAOrbitalSet::mw_evaluateVGL")
  {
    SPOSet::ValueVector psiref_0(norb);
    SPOSet::GradVector dpsiref_0(norb);
    SPOSet::ValueVector d2psiref_0(norb);
    SPOSet::ValueVector psiref_1(norb);
    SPOSet::GradVector dpsiref_1(norb);
    SPOSet::ValueVector d2psiref_1(norb);

    spo_2->evaluateVGL(elec_2, 0, psiref_1, dpsiref_1, d2psiref_1);
    spo->evaluateVGL(elec_, 0, psiref_0, dpsiref_0, d2psiref_0);
    SECTION("single-walker VGL")
    {
      CHECK(Approx(std::real(psiref_0[0])) == 0.10203360788082);
      CHECK(Approx(std::real(d2psiref_0[0])) == -0.14269632514649);
      CHECK(Approx(std::real(dpsiref_0[0][0])) == 0.00031796000022);
      CHECK(Approx(std::real(dpsiref_0[0][1])) == -0.01951178212495);
      CHECK(Approx(std::real(dpsiref_0[0][2])) == -0.00031738324507);
      CHECK(Approx(std::real(psiref_0[1])) == 0.14111282090404);
      CHECK(Approx(std::real(d2psiref_0[1])) == -0.28230884342631);
      CHECK(Approx(std::real(dpsiref_0[1][0])) == 0.01205368790709);
      CHECK(Approx(std::real(dpsiref_0[1][1])) == -0.04876640907938);
      CHECK(Approx(std::real(dpsiref_0[1][2])) == -0.01205402562448);

      CHECK(Approx(std::real(psiref_1[0])) == 0.09954792826469);
      CHECK(Approx(std::real(d2psiref_1[0])) == -0.10799468581785);
      CHECK(Approx(std::real(dpsiref_1[0][0])) == 0.00024577684629);
      CHECK(Approx(std::real(dpsiref_1[0][1])) == -0.02943596305516);
      CHECK(Approx(std::real(dpsiref_1[0][2])) == -0.00024512723822);
      CHECK(Approx(std::real(psiref_1[1])) == 0.13558495733438);
      CHECK(Approx(std::real(d2psiref_1[1])) == -0.21885179829267);
      CHECK(Approx(std::real(dpsiref_1[1][0])) == 0.00738771300147);
      CHECK(Approx(std::real(dpsiref_1[1][1])) == -0.06080141726019);
      CHECK(Approx(std::real(dpsiref_1[1][2])) == -0.00738811343748);
    }

    SPOSet::ValueVector psi_v_1(norb);
    SPOSet::ValueVector psi_v_2(norb);
    RefVector<SPOSet::ValueVector> psi_v_list{psi_v_1, psi_v_2};
    spo->mw_evaluateValue(spo_list, p_list, 0, psi_v_list);
    SECTION("multi-walker V")
    {
      CHECK(Approx(std::real(psi_v_list[0].get()[0])) == 0.10203360788082);
      CHECK(Approx(std::real(psi_v_list[0].get()[1])) == 0.14111282090404);
      CHECK(Approx(std::real(psi_v_list[1].get()[0])) == 0.09954792826469);
      CHECK(Approx(std::real(psi_v_list[1].get()[1])) == 0.13558495733438);
    }


    SPOSet::ValueVector psi_1(norb);
    SPOSet::GradVector dpsi_1(norb);
    SPOSet::ValueVector d2psi_1(norb);
    SPOSet::ValueVector psi_2(norb);
    SPOSet::GradVector dpsi_2(norb);
    SPOSet::ValueVector d2psi_2(norb);
    RefVector<SPOSet::ValueVector> psi_list   = {psi_1, psi_2};
    RefVector<SPOSet::GradVector> dpsi_list   = {dpsi_1, dpsi_2};
    RefVector<SPOSet::ValueVector> d2psi_list = {d2psi_1, d2psi_2};
    spo->mw_evaluateVGL(spo_list, p_list, 0, psi_list, dpsi_list, d2psi_list);
    SECTION("multi-walker VGL")
    {
      CHECK(Approx(std::real(psi_list[0].get()[0])) == 0.10203360788082);
      CHECK(Approx(std::real(d2psi_list[0].get()[0])) == -0.14269632514649);
      CHECK(Approx(std::real(dpsi_list[0].get()[0][0])) == 0.00031796000022);
      CHECK(Approx(std::real(dpsi_list[0].get()[0][1])) == -0.01951178212495);
      CHECK(Approx(std::real(dpsi_list[0].get()[0][2])) == -0.00031738324507);
      CHECK(Approx(std::real(psi_list[0].get()[1])) == 0.14111282090404);
      CHECK(Approx(std::real(d2psi_list[0].get()[1])) == -0.28230884342631);
      CHECK(Approx(std::real(dpsi_list[0].get()[1][0])) == 0.01205368790709);
      CHECK(Approx(std::real(dpsi_list[0].get()[1][1])) == -0.04876640907938);
      CHECK(Approx(std::real(dpsi_list[0].get()[1][2])) == -0.01205402562448);

      CHECK(Approx(std::real(psi_list[1].get()[0])) == 0.09954792826469);
      CHECK(Approx(std::real(d2psi_list[1].get()[0])) == -0.10799468581785);
      CHECK(Approx(std::real(dpsi_list[1].get()[0][0])) == 0.00024577684629);
      CHECK(Approx(std::real(dpsi_list[1].get()[0][1])) == -0.02943596305516);
      CHECK(Approx(std::real(dpsi_list[1].get()[0][2])) == -0.00024512723822);
      CHECK(Approx(std::real(psi_list[1].get()[1])) == 0.13558495733438);
      CHECK(Approx(std::real(d2psi_list[1].get()[1])) == -0.21885179829267);
      CHECK(Approx(std::real(dpsi_list[1].get()[1][0])) == 0.00738771300147);
      CHECK(Approx(std::real(dpsi_list[1].get()[1][1])) == -0.06080141726019);
      CHECK(Approx(std::real(dpsi_list[1].get()[1][2])) == -0.00738811343748);
    }


    SECTION("compare MW/SW V/VGL")
    {
      for (size_t iorb = 0; iorb < norb; iorb++)
      {
        CHECK(Approx(std::real(psi_list[0].get()[iorb])) == std::real(psiref_0[iorb]));
        CHECK(Approx(std::real(psi_list[1].get()[iorb])) == std::real(psiref_1[iorb]));
        CHECK(Approx(std::real(d2psi_list[0].get()[iorb])) == std::real(d2psiref_0[iorb]));
        CHECK(Approx(std::real(d2psi_list[1].get()[iorb])) == std::real(d2psiref_1[iorb]));
        for (size_t idim = 0; idim < SPOSet::DIM; idim++)
        {
          CHECK(Approx(std::real(dpsi_list[0].get()[iorb][idim])) == std::real(dpsiref_0[iorb][idim]));
          CHECK(Approx(std::real(dpsi_list[1].get()[iorb][idim])) == std::real(dpsiref_1[iorb][idim]));
        }
      }
      for (size_t iorb = 0; iorb < norb; iorb++)
        for (size_t iw = 0; iw < nw; iw++)
          CHECK(Approx(std::real(psi_v_list[iw].get()[iorb])) == std::real(psi_list[iw].get()[iorb]));
#ifdef QMC_COMPLEX
      for (size_t iorb = 0; iorb < norb; iorb++)
      {
        CHECK(Approx(std::imag(psi_list[0].get()[iorb])) == std::imag(psiref_0[iorb]));
        CHECK(Approx(std::imag(psi_list[1].get()[iorb])) == std::imag(psiref_1[iorb]));
        CHECK(Approx(std::imag(d2psi_list[0].get()[iorb])) == std::imag(d2psiref_0[iorb]));
        CHECK(Approx(std::imag(d2psi_list[1].get()[iorb])) == std::imag(d2psiref_1[iorb]));
        for (size_t idim = 0; idim < SPOSet::DIM; idim++)
        {
          CHECK(Approx(std::imag(dpsi_list[0].get()[iorb][idim])) == std::imag(dpsiref_0[iorb][idim]));
          CHECK(Approx(std::imag(dpsi_list[1].get()[iorb][idim])) == std::imag(dpsiref_1[iorb][idim]));
        }
      }
      for (size_t iorb = 0; iorb < norb; iorb++)
        for (size_t iw = 0; iw < nw; iw++)
          CHECK(Approx(std::imag(psi_v_list[iw].get()[iorb])) == std::imag(psi_list[iw].get()[iorb]));
#endif
    }
    // app_log() << "vgl_refvalues: \n" << std::setprecision(14);
    // for (int iorb = 0; iorb < 2; iorb++)
    // {
    //   app_log() << "CHECK(Approx(std::real(psiref_0[" << iorb << "])) == " << psiref_0[iorb] << ");\n";
    //   app_log() << "CHECK(Approx(std::real(d2psiref_0[" << iorb << "])) == " << d2psiref_0[iorb] << ");\n";
    //   for (int idim = 0; idim < 3; idim++)
    //     app_log() << "CHECK(Approx(std::real(dpsiref_0[" << iorb << "][" << idim << "])) == " << dpsiref_0[iorb][idim] << ");\n";
    // }
    // for (int iorb = 0; iorb < 2; iorb++)
    // {
    //   app_log() << "CHECK(Approx(std::real(psiref_1[" << iorb << "])) == " << psiref_1[iorb] << ");\n";
    //   app_log() << "CHECK(Approx(std::real(d2psiref_1[" << iorb << "])) == " << d2psiref_1[iorb] << "));\n";
    //   for (int idim = 0; idim < 3; idim++)
    //     app_log() << "CHECK(Approx(std::real(dpsiref_1[" << iorb << "][" << idim << "])) == " << dpsiref_1[iorb][idim] << ");\n";
    // }

    // fill invrow with dummy data for each walker
    OffloadVector<SPOSet::ValueType> psiMinv_data_0(norb), psiMinv_data_1(norb);
    LCAOrbitalSet::ValueVector psiMinv_ref_0(psiMinv_data_0.data(), norb), psiMinv_ref_1(psiMinv_data_1.data(), norb);
    for (int i = 0; i < norb; i++)
    {
      psiMinv_data_0[i] = 0.1 * i;
      psiMinv_data_1[i] = 0.2 * i;
    }
    psiMinv_data_0.updateTo();
    psiMinv_data_1.updateTo();

    std::vector<const SPOSet::ValueType*> invRow_ptr_list;
    if (spo->isOMPoffload())
      invRow_ptr_list = {psiMinv_data_0.device_data(), psiMinv_data_1.device_data()};
    else
      invRow_ptr_list = {psiMinv_data_0.data(), psiMinv_data_1.data()};

    SPOSet::OffloadMWVGLArray phi_vgl_v;
    std::vector<SPOSet::ValueType> ratios(nw);
    std::vector<SPOSet::GradType> grads(nw);
    phi_vgl_v.resize(QMCTraits::DIM_VGL, nw, norb);

    spo->mw_evaluateVGLandDetRatioGrads(spo_list, p_list, 0, invRow_ptr_list, phi_vgl_v, ratios, grads);

    SECTION("multi-walker VGLandDetRatioGrads")
    {
      CHECK(Approx(std::real(ratios[0])) == 0.193096895);
      CHECK(Approx(std::real(grads[0][0])) == 0.5969699486);
      CHECK(Approx(std::real(grads[0][1])) == -0.776008772);
      CHECK(Approx(std::real(grads[0][2])) == 0.7457653703);
      CHECK(Approx(std::real(ratios[1])) == 0.3558058932);
      CHECK(Approx(std::real(grads[1][0])) == 0.5857037763);
      CHECK(Approx(std::real(grads[1][1])) == -0.8617132632);
      CHECK(Approx(std::real(grads[1][2])) == 0.7299292825);
    }
  }

  SECTION("LCAOrbitalSet::mw_evaluateDetRatios")
  {
    // make VPs
    const size_t nvp_                  = 4;
    const size_t nvp_2                 = 3;
    const std::vector<size_t> nvp_list = {nvp_, nvp_2};
    VirtualParticleSet VP_(elec_, nvp_);
    VirtualParticleSet VP_2(elec_2, nvp_2);

    // move VPs
    std::vector<ParticleSet::SingleParticlePos> newpos_vp_(nvp_);
    std::vector<ParticleSet::SingleParticlePos> newpos_vp_2(nvp_2);
    for (int i = 0; i < nvp_; i++)
    {
      newpos_vp_[i][0] = 0.1 * i;
      newpos_vp_[i][1] = 0.2 * i;
      newpos_vp_[i][2] = 0.3 * i;
    }
    for (int i = 0; i < nvp_2; i++)
    {
      newpos_vp_2[i][0] = 0.2 * i;
      newpos_vp_2[i][1] = 0.3 * i;
      newpos_vp_2[i][2] = 0.4 * i;
    }

    const auto& ei_table_  = elec_.getDistTableAB(ei_table_index);
    const auto& ei_table_2 = elec_2.getDistTableAB(ei_table_index);
    // make virtual move of elec 0, reference ion 1
    NLPPJob<SPOSet::RealType> job_(1, 0, ei_table_.getDistances()[0][1], -ei_table_.getDisplacements()[0][1]);
    // make virtual move of elec 1, reference ion 3
    NLPPJob<SPOSet::RealType> job_2(3, 1, ei_table_2.getDistances()[1][3], -ei_table_2.getDisplacements()[1][3]);

    // make VP refvec
    RefVectorWithLeader<VirtualParticleSet> vp_list(VP_, {VP_, VP_2});

    ResourceCollection vp_res("test_vp_res");
    VP_.createResource(vp_res);
    ResourceCollectionTeamLock<VirtualParticleSet> mw_vpset_lock(vp_res, vp_list);
    VirtualParticleSet::mw_makeMoves(vp_list, p_list, {newpos_vp_, newpos_vp_2}, {job_, job_2}, false);

    // fill invrow with dummy data for each walker
    OffloadVector<SPOSet::ValueType> psiMinv_data_0(norb), psiMinv_data_1(norb);
    LCAOrbitalSet::ValueVector psiMinv_ref_0(psiMinv_data_0.data(), norb), psiMinv_ref_1(psiMinv_data_1.data(), norb);
    for (int i = 0; i < norb; i++)
    {
      psiMinv_data_0[i] = 0.1 * i;
      psiMinv_data_1[i] = 0.2 * i;
    }
    psiMinv_data_0.updateTo();
    psiMinv_data_1.updateTo();

    std::vector<const SPOSet::ValueType*> invRow_ptr_list;
    if (spo->isOMPoffload())
      invRow_ptr_list = {psiMinv_data_0.device_data(), psiMinv_data_1.device_data()};
    else
      invRow_ptr_list = {psiMinv_data_0.data(), psiMinv_data_1.data()};

    // ratios_list
    std::vector<std::vector<SPOSet::ValueType>> ratios_list(nw);
    for (size_t iw = 0; iw < nw; iw++)
      ratios_list[iw].resize(nvp_list[iw]);

    // just need dummy refvec with correct size
    SPOSet::ValueVector tmp_psi0(norb), tmp_psi1(norb);
    RefVector<SPOSet::ValueVector> tmp_psi_list{tmp_psi0, tmp_psi1};
    spo->mw_evaluateDetRatios(spo_list, RefVectorWithLeader<const VirtualParticleSet>(VP_, {VP_, VP_2}), tmp_psi_list,
                              invRow_ptr_list, ratios_list);

    std::vector<SPOSet::ValueType> ratios_ref_0(nvp_);
    std::vector<SPOSet::ValueType> ratios_ref_1(nvp_2);
    // single-walker functions for reference
    spo->evaluateDetRatios(VP_, tmp_psi0, psiMinv_ref_0, ratios_ref_0);
    spo_2->evaluateDetRatios(VP_2, tmp_psi1, psiMinv_ref_1, ratios_ref_1);

    for (int ivp = 0; ivp < nvp_; ivp++)
      CHECK(Approx(std::real(ratios_list[0][ivp])) == std::real(ratios_ref_0[ivp]));
    for (int ivp = 0; ivp < nvp_2; ivp++)
      CHECK(Approx(std::real(ratios_list[1][ivp])) == std::real(ratios_ref_1[ivp]));
#ifdef QMC_COMPLEX
    for (int ivp = 0; ivp < nvp_; ivp++)
    {
      CHECK(Approx(std::imag(ratios_list[0][ivp])) == std::imag(ratios_ref_0[ivp]));
      CHECK(Approx(std::imag(ratios_list[0][ivp])) == 0.0);
    }
    for (int ivp = 0; ivp < nvp_2; ivp++)
    {
      CHECK(Approx(std::imag(ratios_list[1][ivp])) == std::imag(ratios_ref_1[ivp]));
      CHECK(Approx(std::imag(ratios_list[1][ivp])) == 0.0);
    }
#endif

    CHECK(Approx(std::real(ratios_list[0][0])) == 0.19309684969511);
    CHECK(Approx(std::real(ratios_list[0][1])) == 0.19743141486366);
    CHECK(Approx(std::real(ratios_list[0][2])) == 0.17884881050205);
    CHECK(Approx(std::real(ratios_list[0][3])) == 0.15105783567230);
    CHECK(Approx(std::real(ratios_list[1][0])) == 0.38619369939021);
    CHECK(Approx(std::real(ratios_list[1][1])) == 0.38429955941922);
    CHECK(Approx(std::real(ratios_list[1][2])) == 0.32071997896196);

    CHECK(Approx(std::real(ratios_ref_0[0])) == 0.1930968497);
    CHECK(Approx(std::real(ratios_ref_0[1])) == 0.1974314149);
    CHECK(Approx(std::real(ratios_ref_0[2])) == 0.1788488105);
    CHECK(Approx(std::real(ratios_ref_0[3])) == 0.1510578357);
    CHECK(Approx(std::real(ratios_ref_1[0])) == 0.3861936994);
    CHECK(Approx(std::real(ratios_ref_1[1])) == 0.3842995594);
    CHECK(Approx(std::real(ratios_ref_1[2])) == 0.3207199790);

    //// print SW ref values
    // for (int ivp = 0; ivp < nvp_; ivp++)
    //   app_log() << "CHECK(Approx(std::real(ratios_ref_0[" << ivp << "])) == " << std::real(ratios_ref_0[ivp]) << ");\n";
    // for (int ivp = 0; ivp < nvp_2; ivp++)
    //   app_log() << "CHECK(Approx(std::real(ratios_ref_1[" << ivp << "])) == " << std::real(ratios_ref_1[ivp]) << ");\n";

    //// print MW ref values
    // for (int iw = 0; iw < nw; iw++)
    //   for (int ivp = 0; ivp < nvp_list[iw]; ivp++)
    //     app_log() << "CHECK(Approx(std::real(ratios_list[" << iw << "][" << ivp << "])) == " << std::real(ratios_list[iw][ivp]) << ");\n";
    // for (int iw = 0; iw < nw; iw++)
    //   for (int ivp = 0; ivp < nvp_list[iw]; ivp++)
    //     app_log() << "CHECK(Approx(std::imag(ratios_list[" << iw << "][" << ivp << "])) == " << std::imag(ratios_list[iw][ivp]) << ");\n";
  }
}

test_lcao_spinor()

void qmcplusplus::test_lcao_spinor

(

)

this is a somewhat simple example. We have an ion at the origin and a gaussian basis function centered on the ion as a orbital. In this case, the ion derivative is actually just the negative of the electron gradient.

Definition at line 26 of file test_MO_spinor.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), SPOSetBuilderFactory::createSPOSetBuilder(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, SpinorSet::isResourceOwned(), ParticleSet::makeMove(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_makeMove(), ParticleSet::mw_update(), okay, Libxml2Document::parseFromString(), POS_SPIN, MCCoords< CoordsType::POS_SPIN >::positions, processChildren(), ParticleSet::R, ParticleSet::rejectMove(), REQUIRE(), Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), ParticleSet::setName(), ParticleSet::setSpinor(), MCCoords< CoordsType::POS_SPIN >::spins, ParticleSet::spins, and ParticleSet::update().

Referenced by TEST_CASE().

{
  app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";
  app_log() << "!!!!!!!   LCAO SpinorSet from HDF   !!!!!!!\n";
  app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";

  using ValueType = SPOSet::ValueType;
  using RealType  = SPOSet::RealType;
  Communicate* c  = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1});

  ions_.R[0]           = {0.00000000, 0.00000000, 0.00000000};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  int hIdx             = ispecies.addSpecies("H");
  ions_.update();

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1});
  elec_.R[0]     = {0.1, -0.3, 1.7};
  elec_.spins[0] = 0.6;
  elec_.setSpinor(true);

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;


  elec_.addTable(ions_);
  elec_.update();

  const char* particles = R"XML(<tmp> 
   <sposet_builder name="spinorbuilder" type="molecularorbital" href="lcao_spinor.h5" source="ion" precision="float"> 
     <basisset transform="yes"/> 
     <sposet name="myspo" size="2"/> 
   </sposet_builder> 
   </tmp>)XML";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr bnode = xmlFirstElementChild(root);
  SPOSetBuilderFactory fac(c, elec_, ptcl.getPool());
  const auto spo_builder_ptr = fac.createSPOSetBuilder(bnode);
  auto& bb                   = *spo_builder_ptr;

  // only pick up the last sposet
  std::unique_ptr<SPOSet> spo;
  processChildren(bnode, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "sposet")
      spo = bb.createSPOSet(element);
  });
  REQUIRE(spo);

  //For this test, we are making the number of total orbitals in the SPOSet larger
  //than what is requested for all SPOSet calls.
  //That will allow us to check the behavior of SpinorSet doing the right thing if
  //OrbitalSetSize > norbs_requested. This is necessary for things like orb opt with single determinants
  SPOSet::ValueMatrix psiM(elec_.R.size(), elec_.R.size());
  SPOSet::GradMatrix dpsiM(elec_.R.size(), elec_.R.size());
  SPOSet::ValueMatrix dspsiM(elec_.R.size(), elec_.R.size()); //spin gradient
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), elec_.R.size());

  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

  ValueType val(5.584596565578567e-05, 0.0012321335483993093);
  ValueType vdx(-2.7922982853738495e-05, -0.0006160667747698895);
  ValueType vdy(8.376894847079449e-05, 0.0018482003223147029);
  ValueType vdz(-0.00047469070804637896, -0.010473135160780798);
  ValueType vlp(0.0033369958606517744, 0.07362437917398082);
  ValueType vds(1.0474021389417806e-05, -0.00040482519442528657);
  const RealType eps = 1e-4;

  for (unsigned int iat = 0; iat < 1; iat++)
  {
    CHECK(psiM[iat][0] == ComplexApprox(val).epsilon(eps));
    CHECK(dpsiM[iat][0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dpsiM[iat][0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dpsiM[iat][0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2psiM[iat][0] == ComplexApprox(vlp).epsilon(eps));
  }

  /** this is a somewhat simple example. We have an ion at the origin
   * and a gaussian basis function centered on the ion as a orbital.
   * In this case, the ion derivative is actually just the negative of 
   * the electron gradient. 
   */
  SPOSet::GradMatrix gradIon(elec_.R.size(), elec_.R.size());
  spo->evaluateGradSource(elec_, 0, elec_.R.size(), ions_, 0, gradIon);
  for (int iat = 0; iat < 1; iat++)
  {
    CHECK(gradIon[iat][0][0] == ComplexApprox(-vdx).epsilon(eps));
    CHECK(gradIon[iat][0][1] == ComplexApprox(-vdy).epsilon(eps));
    CHECK(gradIon[iat][0][2] == ComplexApprox(-vdz).epsilon(eps));
  }

  //temporary arrays for holding the values of the up and down channels respectively.
  SPOSet::ValueVector psi_work;

  //temporary arrays for holding the gradients of the up and down channels respectively.
  SPOSet::GradVector dpsi_work;

  //temporary arrays for holding the laplacians of the up and down channels respectively.
  SPOSet::ValueVector d2psi_work;

  //temporary arrays for holding spin gradient
  SPOSet::ValueVector dspsi_work;

  psi_work.resize(elec_.R.size());
  dpsi_work.resize(elec_.R.size());
  d2psi_work.resize(elec_.R.size());
  dspsi_work.resize(elec_.R.size());

  //We worked hard to generate nice reference data above.  Let's generate a test for evaluateV
  //and evaluateVGL by perturbing the electronic configuration by dR, and then make
  //single particle moves that bring it back to our original R reference values.

  //Our perturbation vector.
  ParticleSet::ParticlePos dR;
  dR.resize(1);
  dR[0][0] = 0.1;
  dR[0][1] = 0.2;
  dR[0][2] = 0.1;

  //The new R of our perturbed particle set. Ma
  ParticleSet::ParticlePos Rnew;
  Rnew.resize(1);
  Rnew    = elec_.R + dR;
  elec_.R = Rnew;
  elec_.update();

  //Now we test evaluateValue()
  for (unsigned int iat = 0; iat < 1; iat++)
  {
    psi_work = 0.0;
    elec_.makeMove(iat, -dR[iat], false);
    spo->evaluateValue(elec_, iat, psi_work);

    CHECK(psi_work[0] == ComplexApprox(val));
    elec_.rejectMove(iat);
  }

  //Now we test evaluateVGL()
  for (unsigned int iat = 0; iat < 1; iat++)
  {
    psi_work   = 0.0;
    dpsi_work  = 0.0;
    d2psi_work = 0.0;
    dspsi_work = 0.0;

    elec_.makeMove(iat, -dR[iat], false);
    spo->evaluateVGL_spin(elec_, iat, psi_work, dpsi_work, d2psi_work, dspsi_work);

    CHECK(psi_work[0] == ComplexApprox(val).epsilon(eps));
    CHECK(dpsi_work[0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dpsi_work[0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dpsi_work[0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2psi_work[0] == ComplexApprox(vlp).epsilon(eps));
    CHECK(dspsi_work[0] == ComplexApprox(vds).epsilon(eps));
    elec_.rejectMove(iat);
  }

  //Now we test evaluateSpin:

  for (unsigned int iat = 0; iat < 1; iat++)
  {
    psi_work   = 0.0;
    dspsi_work = 0.0;

    elec_.makeMove(iat, -dR[iat], false);
    spo->evaluate_spin(elec_, iat, psi_work, dspsi_work);

    CHECK(psi_work[0] == ComplexApprox(val).epsilon(eps));
    CHECK(dspsi_work[0] == ComplexApprox(vds).epsilon(eps));

    elec_.rejectMove(iat);
  }

  // test batched interface
  // first move elec_ back to original positions for reference
  Rnew    = elec_.R - dR;
  elec_.R = Rnew;
  elec_.update();

  //make a spin displacement, just  set to zero for the test
  ParticleSet::ParticleScalar dS;
  dS.resize(1);

  //now create second walker
  ParticleSet elec_2(elec_);
  elec_2.R[0]     = {-0.4, 1.5, -0.2};
  elec_2.spins[0] = -1.3;

  //create new reference values for new positions
  ValueType val2(-0.00010787670610075059, -5.882498404872149e-05);
  ValueType vdx2(-0.0002157534121903495, -0.00011764996809136147);
  ValueType vdy2(0.0008090752956289096, 0.0004411873802963092);
  ValueType vdz2(-0.00010787670612158852, -5.8824984060083926e-05);
  ValueType vlp2(-0.004989237947754119, -0.0027206229528162103);
  ValueType vds2(0.0001907917398151183, 0.005002478563410625);

  ResourceCollection pset_res("test_pset_res");
  elec_.createResource(pset_res);
  RefVectorWithLeader<ParticleSet> p_list(elec_);
  p_list.push_back(elec_);
  p_list.push_back(elec_2);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);

  elec_.mw_update(p_list);
  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo);
  spo_list.push_back(*spo);
  spo_list.push_back(*spo_2);

  //test resource APIs
  //First resource is created, and then passed to the colleciton so it should be null
  ResourceCollection spo_res("test_spo_res");
  spo->createResource(spo_res);
  SpinorSet& spinor = spo_list.getCastedLeader<SpinorSet>();
  REQUIRE(!spinor.isResourceOwned());
  ResourceCollectionTeamLock<SPOSet> mw_spo_lock(spo_res, spo_list);
  REQUIRE(spinor.isResourceOwned());

  SPOSet::ValueMatrix psiM_2(elec_.R.size(), elec_.R.size());
  SPOSet::GradMatrix dpsiM_2(elec_.R.size(), elec_.R.size());
  SPOSet::ValueMatrix d2psiM_2(elec_.R.size(), elec_.R.size());

  RefVector<SPOSet::ValueMatrix> logdet_list;
  RefVector<SPOSet::GradMatrix> dlogdet_list;
  RefVector<SPOSet::ValueMatrix> d2logdet_list;

  logdet_list.push_back(psiM);
  logdet_list.push_back(psiM_2);
  dlogdet_list.push_back(dpsiM);
  dlogdet_list.push_back(dpsiM_2);
  d2logdet_list.push_back(d2psiM);
  d2logdet_list.push_back(d2psiM_2);

  spo->mw_evaluate_notranspose(spo_list, p_list, 0, 1, logdet_list, dlogdet_list, d2logdet_list);
  for (unsigned int iat = 0; iat < 1; iat++)
  {
    //walker 0
    CHECK(logdet_list[0].get()[iat][0] == ComplexApprox(val).epsilon(eps));
    CHECK(dlogdet_list[0].get()[iat][0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dlogdet_list[0].get()[iat][0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dlogdet_list[0].get()[iat][0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2logdet_list[0].get()[iat][0] == ComplexApprox(vlp).epsilon(eps));
    //walker 1
    CHECK(logdet_list[1].get()[iat][0] == ComplexApprox(val2).epsilon(eps));
    CHECK(dlogdet_list[1].get()[iat][0][0] == ComplexApprox(vdx2).epsilon(eps));
    CHECK(dlogdet_list[1].get()[iat][0][1] == ComplexApprox(vdy2).epsilon(eps));
    CHECK(dlogdet_list[1].get()[iat][0][2] == ComplexApprox(vdz2).epsilon(eps));
    CHECK(d2logdet_list[1].get()[iat][0] == ComplexApprox(vlp2).epsilon(eps));
  }

  //first, lets displace all the elec in each walker
  for (int iat = 0; iat < 1; iat++)
  {
    MCCoords<CoordsType::POS_SPIN> displs(2);
    displs.positions = {dR[iat], dR[iat]};
    displs.spins     = {dS[iat], dS[iat]};
    elec_.mw_makeMove(p_list, iat, displs);
    std::vector<bool> accept = {true, true};
    elec_.mw_accept_rejectMove<CoordsType::POS_SPIN>(p_list, iat, accept);
  }
  elec_.mw_update(p_list);

  SPOSet::ValueVector psi_work_2(elec_.R.size());
  SPOSet::GradVector dpsi_work_2(elec_.R.size());
  SPOSet::ValueVector d2psi_work_2(elec_.R.size());

  RefVector<SPOSet::ValueVector> psi_v_list   = {psi_work, psi_work_2};
  RefVector<SPOSet::GradVector> dpsi_v_list   = {dpsi_work, dpsi_work_2};
  RefVector<SPOSet::ValueVector> d2psi_v_list = {d2psi_work, d2psi_work_2};
  SPOSet::OffloadMatrix<SPOSet::ComplexType> mw_dspin;
  mw_dspin.resize(2, elec_.R.size());
  //check mw_evaluateVGLWithSpin
  for (int iat = 0; iat < 1; iat++)
  {
    //reset values to zero, updates the ref vectors to zero as well
    psi_work     = 0.0;
    dpsi_work    = 0.0;
    d2psi_work   = 0.0;
    dspsi_work   = 0.0;
    psi_work_2   = 0.0;
    dpsi_work_2  = 0.0;
    d2psi_work_2 = 0.0;

    MCCoords<CoordsType::POS_SPIN> displs(2);
    displs.positions = {-dR[iat], -dR[iat]};
    displs.spins     = {-dS[iat], -dS[iat]};
    elec_.mw_makeMove(p_list, iat, displs);
    spo->mw_evaluateVGLWithSpin(spo_list, p_list, iat, psi_v_list, dpsi_v_list, d2psi_v_list, mw_dspin);
    //walker 0
    CHECK(psi_v_list[0].get()[0] == ComplexApprox(val).epsilon(eps));
    CHECK(dpsi_v_list[0].get()[0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dpsi_v_list[0].get()[0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dpsi_v_list[0].get()[0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2psi_v_list[0].get()[0] == ComplexApprox(vlp).epsilon(eps));
    CHECK(mw_dspin(0, 0) == ComplexApprox(vds).epsilon(eps));
    //walker 1
    CHECK(psi_v_list[1].get()[0] == ComplexApprox(val2).epsilon(eps));
    CHECK(dpsi_v_list[1].get()[0][0] == ComplexApprox(vdx2).epsilon(eps));
    CHECK(dpsi_v_list[1].get()[0][1] == ComplexApprox(vdy2).epsilon(eps));
    CHECK(dpsi_v_list[1].get()[0][2] == ComplexApprox(vdz2).epsilon(eps));
    CHECK(d2psi_v_list[1].get()[0] == ComplexApprox(vlp2).epsilon(eps));
    CHECK(mw_dspin(1, 0) == ComplexApprox(vds2).epsilon(eps));

    std::vector<bool> accept = {false, false};
    elec_.mw_accept_rejectMove<CoordsType::POS_SPIN>(p_list, iat, accept);
  }
}

test_lcao_spinor_excited()

void qmcplusplus::test_lcao_spinor_excited

(

)

this is a somewhat simple example. We have an ion at the origin and a gaussian basis function centered on the ion as a orbital. In this case, the ion derivative is actually just the negative of the electron gradient.

Definition at line 353 of file test_MO_spinor.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), SPOSetBuilderFactory::createSPOSetBuilder(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, ParticleSet::makeMove(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_makeMove(), ParticleSet::mw_update(), okay, Libxml2Document::parseFromString(), POS_SPIN, MCCoords< CoordsType::POS_SPIN >::positions, processChildren(), ParticleSet::R, ParticleSet::rejectMove(), REQUIRE(), Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), ParticleSet::setName(), ParticleSet::setSpinor(), MCCoords< CoordsType::POS_SPIN >::spins, ParticleSet::spins, and ParticleSet::update().

Referenced by TEST_CASE().

{
  app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";
  app_log() << "!! LCAO SpinorSet from HDF with excited  !!\n";
  app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";

  using ValueType = SPOSet::ValueType;
  using RealType  = SPOSet::RealType;
  Communicate* c  = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1});

  ions_.R[0]           = {0.00000000, 0.00000000, 0.00000000};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  int hIdx             = ispecies.addSpecies("H");
  ions_.update();

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1});
  elec_.R[0]     = {0.1, -0.3, 1.7};
  elec_.spins[0] = 0.6;
  elec_.setSpinor(true);

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;


  elec_.addTable(ions_);
  elec_.update();

  const char* particles = R"XML(<tmp> 
   <sposet_builder name="spinorbuilder" type="molecularorbital" href="lcao_spinor.h5" source="ion" precision="float"> 
     <basisset name="myset" transform="yes"/> 
     <sposet name="myspo" basisset="myset" size="1"> 
       <occupation mode="excited"> 
         -1 2 
       </occupation> 
     </sposet> 
   </sposet_builder> 
   </tmp>)XML";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr bnode = xmlFirstElementChild(root);
  SPOSetBuilderFactory fac(c, elec_, ptcl.getPool());
  const auto sposet_builder_ptr = fac.createSPOSetBuilder(bnode);
  auto& bb                      = *sposet_builder_ptr;

  // only pick up the last sposet
  std::unique_ptr<SPOSet> spo;
  processChildren(bnode, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "sposet")
      spo = bb.createSPOSet(element);
  });
  REQUIRE(spo);

  const int OrbitalSetSize = spo->getOrbitalSetSize();
  CHECK(OrbitalSetSize == 1);

  SPOSet::ValueMatrix psiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::GradMatrix dpsiM(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::ValueMatrix dspsiM(elec_.R.size(), spo->getOrbitalSetSize()); //spin gradient
  SPOSet::ValueMatrix d2psiM(elec_.R.size(), spo->getOrbitalSetSize());

  spo->evaluate_notranspose(elec_, 0, elec_.R.size(), psiM, dpsiM, d2psiM);

  ValueType val(0.0008237860500019983, 1.0474021389417806e-05);
  ValueType vdx(-0.00041189302538224967, -5.237010699556317e-06);
  ValueType vdy(0.0012356790748129446, 1.5711032081710294e-05);
  ValueType vdz(-0.007002181424606922, -8.90291818048377e-05);
  ValueType vlp(0.04922415803252472, 0.0006258601782677606);
  ValueType vds(-0.0010017050778321178, -5.584596565578559e-05);
  const RealType eps = 1e-4;

  for (unsigned int iat = 0; iat < 1; iat++)
  {
    CHECK(psiM[iat][0] == ComplexApprox(val).epsilon(eps));
    CHECK(dpsiM[iat][0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dpsiM[iat][0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dpsiM[iat][0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2psiM[iat][0] == ComplexApprox(vlp).epsilon(eps));
  }

  /** this is a somewhat simple example. We have an ion at the origin
   * and a gaussian basis function centered on the ion as a orbital.
   * In this case, the ion derivative is actually just the negative of 
   * the electron gradient. 
   */
  SPOSet::GradMatrix gradIon(elec_.R.size(), spo->getOrbitalSetSize());
  spo->evaluateGradSource(elec_, 0, elec_.R.size(), ions_, 0, gradIon);
  for (int iat = 0; iat < 1; iat++)
  {
    CHECK(gradIon[iat][0][0] == ComplexApprox(-vdx).epsilon(eps));
    CHECK(gradIon[iat][0][1] == ComplexApprox(-vdy).epsilon(eps));
    CHECK(gradIon[iat][0][2] == ComplexApprox(-vdz).epsilon(eps));
  }

  //temporary arrays for holding the values of the up and down channels respectively.
  SPOSet::ValueVector psi_work;

  //temporary arrays for holding the gradients of the up and down channels respectively.
  SPOSet::GradVector dpsi_work;

  //temporary arrays for holding the laplacians of the up and down channels respectively.
  SPOSet::ValueVector d2psi_work;

  //temporary arrays for holding spin gradient
  SPOSet::ValueVector dspsi_work;

  psi_work.resize(OrbitalSetSize);
  dpsi_work.resize(OrbitalSetSize);
  d2psi_work.resize(OrbitalSetSize);
  dspsi_work.resize(OrbitalSetSize);

  //We worked hard to generate nice reference data above.  Let's generate a test for evaluateV
  //and evaluateVGL by perturbing the electronic configuration by dR, and then make
  //single particle moves that bring it back to our original R reference values.

  //Our perturbation vector.
  ParticleSet::ParticlePos dR;
  dR.resize(1);
  dR[0][0] = 0.1;
  dR[0][1] = 0.2;
  dR[0][2] = 0.1;

  //The new R of our perturbed particle set. Ma
  ParticleSet::ParticlePos Rnew;
  Rnew.resize(1);
  Rnew    = elec_.R + dR;
  elec_.R = Rnew;
  elec_.update();

  //Now we test evaluateValue()
  for (unsigned int iat = 0; iat < 1; iat++)
  {
    psi_work = 0.0;
    elec_.makeMove(iat, -dR[iat], false);
    spo->evaluateValue(elec_, iat, psi_work);

    CHECK(psi_work[0] == ComplexApprox(val));
    elec_.rejectMove(iat);
  }

  //Now we test evaluateVGL()
  for (unsigned int iat = 0; iat < 1; iat++)
  {
    psi_work   = 0.0;
    dpsi_work  = 0.0;
    d2psi_work = 0.0;
    dspsi_work = 0.0;

    elec_.makeMove(iat, -dR[iat], false);
    spo->evaluateVGL_spin(elec_, iat, psi_work, dpsi_work, d2psi_work, dspsi_work);

    CHECK(psi_work[0] == ComplexApprox(val).epsilon(eps));
    CHECK(dpsi_work[0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dpsi_work[0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dpsi_work[0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2psi_work[0] == ComplexApprox(vlp).epsilon(eps));
    CHECK(dspsi_work[0] == ComplexApprox(vds).epsilon(eps));
    elec_.rejectMove(iat);
  }

  //Now we test evaluateSpin:
  for (unsigned int iat = 0; iat < 1; iat++)
  {
    psi_work   = 0.0;
    dspsi_work = 0.0;

    elec_.makeMove(iat, -dR[iat], false);
    spo->evaluate_spin(elec_, iat, psi_work, dspsi_work);

    CHECK(psi_work[0] == ComplexApprox(val).epsilon(eps));
    CHECK(dspsi_work[0] == ComplexApprox(vds).epsilon(eps));

    elec_.rejectMove(iat);
  }

  //test batched interface
  // first move elec_ back to orginal positions for reference
  Rnew    = elec_.R - dR;
  elec_.R = Rnew;
  elec_.update();

  //add spin displacement, just set to zero for sake of test
  ParticleSet::ParticleScalar dS;
  dS.resize(1);

  //now create second walker
  ParticleSet elec_2(elec_);
  elec_2.R[0]     = {-0.4, 1.5, -0.2};
  elec_2.spins[0] = -1.3;

  //create new reference values for new positions
  ValueType val2(0.0026291910291941015, 0.00019079173981511807);
  ValueType vdx2(0.005258382058116388, 0.00038158347961051147);
  ValueType vdy2(-0.019718932715867252, -0.0014309380483892627);
  ValueType vdz2(0.002629191029701947, 0.00019079173985197097);
  ValueType vlp2(0.1215986298515522, 0.008824012363842379);
  ValueType vds2(0.004256243259981321, 0.00010787670610075102);

  ResourceCollection pset_res("test_pset_res");
  elec_.createResource(pset_res);
  RefVectorWithLeader<ParticleSet> p_list(elec_);
  p_list.push_back(elec_);
  p_list.push_back(elec_2);


  ResourceCollection spo_res("test_spo_res");
  spo->createResource(spo_res);
  std::unique_ptr<SPOSet> spo_2(spo->makeClone());
  RefVectorWithLeader<SPOSet> spo_list(*spo);
  spo_list.push_back(*spo);
  spo_list.push_back(*spo_2);

  SPOSet::ValueMatrix psiM_2(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::GradMatrix dpsiM_2(elec_.R.size(), spo->getOrbitalSetSize());
  SPOSet::ValueMatrix d2psiM_2(elec_.R.size(), spo->getOrbitalSetSize());

  RefVector<SPOSet::ValueMatrix> logdet_list;
  RefVector<SPOSet::GradMatrix> dlogdet_list;
  RefVector<SPOSet::ValueMatrix> d2logdet_list;

  logdet_list.push_back(psiM);
  logdet_list.push_back(psiM_2);
  dlogdet_list.push_back(dpsiM);
  dlogdet_list.push_back(dpsiM_2);
  d2logdet_list.push_back(d2psiM);
  d2logdet_list.push_back(d2psiM_2);

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_list);
  ResourceCollectionTeamLock<SPOSet> mw_spo_lock(spo_res, spo_list);

  elec_.mw_update(p_list);
  spo->mw_evaluate_notranspose(spo_list, p_list, 0, 1, logdet_list, dlogdet_list, d2logdet_list);
  for (unsigned int iat = 0; iat < 1; iat++)
  {
    //walker 0
    CHECK(logdet_list[0].get()[iat][0] == ComplexApprox(val).epsilon(eps));
    CHECK(dlogdet_list[0].get()[iat][0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dlogdet_list[0].get()[iat][0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dlogdet_list[0].get()[iat][0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2logdet_list[0].get()[iat][0] == ComplexApprox(vlp).epsilon(eps));
    //walker 1
    CHECK(logdet_list[1].get()[iat][0] == ComplexApprox(val2).epsilon(eps));
    CHECK(dlogdet_list[1].get()[iat][0][0] == ComplexApprox(vdx2).epsilon(eps));
    CHECK(dlogdet_list[1].get()[iat][0][1] == ComplexApprox(vdy2).epsilon(eps));
    CHECK(dlogdet_list[1].get()[iat][0][2] == ComplexApprox(vdz2).epsilon(eps));
    CHECK(d2logdet_list[1].get()[iat][0] == ComplexApprox(vlp2).epsilon(eps));
  }

  //first, lets displace all the elec in each walker
  for (int iat = 0; iat < 1; iat++)
  {
    MCCoords<CoordsType::POS_SPIN> displs(2);
    displs.positions = {dR[iat], dR[iat]};
    displs.spins     = {dS[iat], dS[iat]};
    elec_.mw_makeMove(p_list, iat, displs);
    std::vector<bool> accept = {true, true};
    elec_.mw_accept_rejectMove<CoordsType::POS_SPIN>(p_list, iat, accept);
  }
  elec_.mw_update(p_list);

  SPOSet::ValueVector psi_work_2(OrbitalSetSize);
  SPOSet::GradVector dpsi_work_2(OrbitalSetSize);
  SPOSet::ValueVector d2psi_work_2(OrbitalSetSize);

  RefVector<SPOSet::ValueVector> psi_v_list   = {psi_work, psi_work_2};
  RefVector<SPOSet::GradVector> dpsi_v_list   = {dpsi_work, dpsi_work_2};
  RefVector<SPOSet::ValueVector> d2psi_v_list = {d2psi_work, d2psi_work_2};
  SPOSet::OffloadMatrix<SPOSet::ComplexType> mw_dspin;
  mw_dspin.resize(2, OrbitalSetSize); //two walkers
  //check mw_evaluateVGLWithSpin
  for (int iat = 0; iat < 1; iat++)
  {
    //reset values to zero, updates the ref vectors to zero as well
    psi_work     = 0.0;
    dpsi_work    = 0.0;
    d2psi_work   = 0.0;
    dspsi_work   = 0.0;
    psi_work_2   = 0.0;
    dpsi_work_2  = 0.0;
    d2psi_work_2 = 0.0;

    MCCoords<CoordsType::POS_SPIN> displs(2);
    displs.positions = {-dR[iat], -dR[iat]};
    displs.spins     = {-dS[iat], -dS[iat]};
    elec_.mw_makeMove(p_list, iat, displs);
    spo->mw_evaluateVGLWithSpin(spo_list, p_list, iat, psi_v_list, dpsi_v_list, d2psi_v_list, mw_dspin);
    //walker 0
    CHECK(psi_v_list[0].get()[0] == ComplexApprox(val).epsilon(eps));
    CHECK(dpsi_v_list[0].get()[0][0] == ComplexApprox(vdx).epsilon(eps));
    CHECK(dpsi_v_list[0].get()[0][1] == ComplexApprox(vdy).epsilon(eps));
    CHECK(dpsi_v_list[0].get()[0][2] == ComplexApprox(vdz).epsilon(eps));
    CHECK(d2psi_v_list[0].get()[0] == ComplexApprox(vlp).epsilon(eps));
    CHECK(mw_dspin(0, 0) == ComplexApprox(vds).epsilon(eps));
    //walker 1
    CHECK(psi_v_list[1].get()[0] == ComplexApprox(val2).epsilon(eps));
    CHECK(dpsi_v_list[1].get()[0][0] == ComplexApprox(vdx2).epsilon(eps));
    CHECK(dpsi_v_list[1].get()[0][1] == ComplexApprox(vdy2).epsilon(eps));
    CHECK(dpsi_v_list[1].get()[0][2] == ComplexApprox(vdz2).epsilon(eps));
    CHECK(d2psi_v_list[1].get()[0] == ComplexApprox(vlp2).epsilon(eps));
    CHECK(mw_dspin(1, 0) == ComplexApprox(vds2).epsilon(eps));
    std::vector<bool> accept = {false, false};
    elec_.mw_accept_rejectMove<CoordsType::POS_SPIN>(p_list, iat, accept);
  }
}

test_lcao_spinor_ion_derivs()

void qmcplusplus::test_lcao_spinor_ion_derivs

(

)

Definition at line 676 of file test_MO_spinor.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), SPOSetBuilderFactory::createSPOSetBuilder(), doc, qmcplusplus::Units::charge::e, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), processChildren(), ParticleSet::R, REQUIRE(), ParticleSet::setName(), ParticleSet::setSpinor(), ParticleSet::spins, and ParticleSet::update().

Referenced by TEST_CASE().

{
  app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";
  app_log() << "!!!! LCAO SpinorSet from HDF (ion derivatives) !!!!\n";
  app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";

  using ValueType = SPOSet::ValueType;
  using RealType  = SPOSet::RealType;
  Communicate* c  = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({2});

  ions_.R[0]           = {0.10000000, 0.20000000, 0.30000000};
  ions_.R[1]           = {-0.30000000, -0.20000000, -0.10000000};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  int hIdx             = ispecies.addSpecies("H");
  ions_.update();

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({1});
  elec_.R[0]     = {0.01, -0.02, 0.03};
  elec_.spins[0] = 0.6;
  elec_.setSpinor(true);

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int chargeIdx              = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx) = -1;


  elec_.addTable(ions_);
  elec_.update();

  const char* particles = R"XML(<tmp> 
   <sposet_builder name="spinorbuilder" type="molecularorbital" href="lcao_spinor_molecule.h5" source="ion" precision="float"> 
     <basisset transform="yes"/> 
     <sposet name="myspo" size="1"/> 
   </sposet_builder> 
   </tmp>)XML";

  Libxml2Document doc;
  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  xmlNodePtr bnode = xmlFirstElementChild(root);
  SPOSetBuilderFactory fac(c, elec_, ptcl.getPool());
  const auto spo_builder_ptr = fac.createSPOSetBuilder(bnode);
  auto& bb                   = *spo_builder_ptr;

  // only pick up the last sposet
  std::unique_ptr<SPOSet> spo;
  processChildren(bnode, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "sposet")
      spo = bb.createSPOSet(element);
  });
  REQUIRE(spo);

  //reference values from finite difference in lcao_spinor_molecule_test.py
  ValueType dx0(-0.0492983, -0.3192778);
  ValueType dy0(-0.1205071, -0.7804567);
  ValueType dz0(-0.1478950, -0.9578333);
  ValueType dx1(-0.0676367, 1.0506422);
  ValueType dy1(-0.0392729, 0.6100503);
  ValueType dz1(-0.0283638, 0.4405919);

  const RealType eps = 1e-4;
  SPOSet::GradMatrix gradIon(elec_.R.size(), spo->getOrbitalSetSize());
  spo->evaluateGradSource(elec_, 0, elec_.R.size(), ions_, 0, gradIon);
  CHECK(gradIon[0][0][0] == ComplexApprox(dx0).epsilon(eps));
  CHECK(gradIon[0][0][1] == ComplexApprox(dy0).epsilon(eps));
  CHECK(gradIon[0][0][2] == ComplexApprox(dz0).epsilon(eps));
  spo->evaluateGradSource(elec_, 0, elec_.R.size(), ions_, 1, gradIon);
  CHECK(gradIon[0][0][0] == ComplexApprox(dx1).epsilon(eps));
  CHECK(gradIon[0][0][1] == ComplexApprox(dy1).epsilon(eps));
  CHECK(gradIon[0][0][2] == ComplexApprox(dz1).epsilon(eps));
}

test_LiH_msd()

void qmcplusplus::test_LiH_msd	(	const std::string &	spo_xml_string,
		const std::string &	check_sponame,
		int	check_spo_size,
		int	check_basisset_size,
		int	test_nlpp_algorithm_batched,
		int	test_batched_api
	)

Definition at line 40 of file test_multi_slater_determinant.cpp.

References ParticleSet::acceptMove(), SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), app_log(), CHECK(), OHMMS::Controller, ParticleSet::create(), ParticleSet::createResource(), doc, ParticleSet::G, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), TWFGrads< CoordsType::POS >::grads_positions, ispecies, ParticleSet::L, ParticleSet::makeMove(), VirtualParticleSet::makeMoves(), ParticleSet::mw_accept_rejectMove(), TrialWaveFunction::mw_accept_rejectMove(), TrialWaveFunction::mw_calcRatio(), TrialWaveFunction::mw_calcRatioGrad(), TrialWaveFunction::mw_evalGrad(), TrialWaveFunction::mw_evaluateLog(), ParticleSet::mw_makeMove(), TrialWaveFunction::mw_prepareGroup(), ParticleSet::mw_update(), okay, Libxml2Document::parseFromString(), ParticleSet::R, ParticleSet::rejectMove(), REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), VariableSet::size_of_active(), twf, and ParticleSet::update().

Referenced by TEST_CASE().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1, 1});
  ions_.R[0]           = {0.0, 0.0, 0.0};
  ions_.R[1]           = {0.0, 0.0, 3.0139239693};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  int LiIdx            = ispecies.addSpecies("Li");
  int HIdx             = ispecies.addSpecies("H");

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2, 2});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {0.1, 0.1, 1.1};
  elec_.R[2] = {-0.5, -0.5, -0.5};
  elec_.R[3] = {-0.1, -0.1, 1.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;
  // Necessary to set mass
  elec_.resetGroups();

  Libxml2Document doc;
  bool okay = doc.parseFromString(spo_xml_string);
  REQUIRE(okay);

  xmlNodePtr ein_xml = doc.getRoot();

  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(ein_xml, runtime_options);

  auto& spo = dynamic_cast<const LCAOrbitalSet&>(twf_ptr->getSPOSet(check_sponame));
  CHECK(spo.getOrbitalSetSize() == check_spo_size);
  CHECK(spo.getBasisSetSize() == check_basisset_size);

  ions_.update();
  elec_.update();

  auto& twf(*twf_ptr);
  auto msd_refvec = twf.findMSD();
  CHECK(msd_refvec.size() == 1);
  MultiSlaterDetTableMethod& msd = msd_refvec[0];

  twf.setMassTerm(elec_);
  twf.evaluateLog(elec_);

  app_log() << "twf.evaluateLog logpsi " << std::setprecision(16) << twf.getLogPsi() << " " << twf.getPhase()
            << std::endl;
  CHECK(std::complex<double>(twf.getLogPsi(), twf.getPhase()) ==
        LogComplexApprox(std::complex<double>(-7.646027846242066, 3.141592653589793)));
  CHECK(elec_.G[0][0] == ValueApprox(-2.181896934));
  CHECK(elec_.G[1][1] == ValueApprox(0.120821033));
  CHECK(elec_.G[2][2] == ValueApprox(1.2765987657));
  CHECK(elec_.L[0] == ValueApprox(-15.460736911));
  CHECK(elec_.L[3] == ValueApprox(-0.328013327566));

  Vector<ValueType> individual_det_ratios;
  msd.calcIndividualDetRatios(individual_det_ratios);
  CHECK(individual_det_ratios[0] == ValueApprox(-1.4357837882));
  CHECK(individual_det_ratios[3] == ValueApprox(-0.013650987));

  twf.prepareGroup(elec_, 0);
  auto grad_old = twf.evalGrad(elec_, 1);
  app_log() << "twf.evalGrad grad_old " << std::setprecision(16) << grad_old << std::endl;
  CHECK(grad_old[0] == ValueApprox(0.1204183219));
  CHECK(grad_old[1] == ValueApprox(0.120821033));
  CHECK(grad_old[2] == ValueApprox(2.05904174));

  PosType delta(0.1, 0.1, 0.2);
  elec_.makeMove(1, delta);

  ParticleSet::GradType grad_new;
  auto ratio = twf.calcRatioGrad(elec_, 1, grad_new);
  app_log() << "twf.calcRatioGrad ratio " << ratio << " grad_new " << grad_new << std::endl;
  CHECK(ratio == ValueApprox(1.374307585));
  CHECK(grad_new[0] == ValueApprox(0.05732804333));
  CHECK(grad_new[1] == ValueApprox(0.05747775029));
  CHECK(grad_new[2] == ValueApprox(1.126889742));

  ratio = twf.calcRatio(elec_, 1);
  app_log() << "twf.calcRatio ratio " << ratio << std::endl;
  CHECK(ratio == ValueApprox(1.374307585));


  opt_variables_type active;
  twf.checkInVariables(active);

  const int nparam = active.size_of_active();
  REQUIRE(nparam == 1486);

  using ValueType = QMCTraits::ValueType;
  Vector<ValueType> dlogpsi(nparam);
  Vector<ValueType> dhpsioverpsi(nparam);
  twf.evaluateDerivatives(elec_, active, dlogpsi, dhpsioverpsi);

  // Numbers not validated
  CHECK(dlogpsi[0] == ValueApprox(0.006449058893092842));
  CHECK(dlogpsi[1] == ValueApprox(-0.01365690177395768));
  CHECK(dlogpsi[nparam - 1] == ValueApprox(0.1641910574099575));

  CHECK(dhpsioverpsi[0] == ValueApprox(0.2207480131794138));
  CHECK(dhpsioverpsi[1] == ValueApprox(0.009316665149067847));
  CHECK(dhpsioverpsi[nparam - 1] == ValueApprox(0.982665984797896));

  if (test_nlpp_algorithm_batched)
  {
    // set virtutal particle position
    PosType newpos(0.3, 0.2, 0.5);

    //elec_.makeVirtualMoves(newpos);
    //std::vector<ValueType> ratios(elec_.getTotalNum());
    //twf.evaluateRatiosAlltoOne(elec_, ratios);

    //CHECK(std::real(ratios[0]) == Approx());
    //CHECK(std::real(ratios[1]) == Approx());
    //CHECK(std::real(ratios[2]) == Approx());

    elec_.makeMove(0, newpos - elec_.R[0]);
    ValueType ratio_0 = twf.calcRatio(elec_, 0);
    elec_.rejectMove(0);

    CHECK(std::real(ratio_0) == Approx(2.350046921));

    VirtualParticleSet VP(elec_, 2);
    std::vector<PosType> newpos2(2);
    std::vector<ValueType> ratios2(2);
    newpos2[0] = newpos - elec_.R[1];
    newpos2[1] = PosType(0.2, 0.5, 0.3) - elec_.R[1];
    VP.makeMoves(elec_, 1, newpos2);
    twf.evaluateRatios(VP, ratios2);

    CHECK(std::real(ratios2[0]) == Approx(-0.8544310407));
    CHECK(std::real(ratios2[1]) == Approx(-1.0830708458));

    std::fill(ratios2.begin(), ratios2.end(), 0);
    Matrix<ValueType> dratio(2, nparam);
    twf.evaluateDerivRatios(VP, active, ratios2, dratio);

    CHECK(std::real(ratios2[0]) == Approx(-0.8544310407));
    CHECK(std::real(ratios2[1]) == Approx(-1.0830708458));

    CHECK(std::real(dratio[0][0]) == Approx(0.248887465));
    CHECK(std::real(dratio[0][1]) == Approx(0.135021218));
  }

  //test acceptMove
  {
    PosType newpos(0.3, 0.2, 0.5);
    elec_.makeMove(1, newpos - elec_.R[1]);
    ValueType ratio_1 = twf.calcRatio(elec_, 1);
    twf.acceptMove(elec_, 1);
    elec_.acceptMove(1);

    CHECK(std::real(ratio_1) == Approx(-0.8544310407));
    CHECK(twf.getLogPsi() == Approx(-7.8033473273));

    twf.evaluateLog(elec_);

    app_log() << "twf.evaluateLog logpsi " << std::setprecision(16) << twf.getLogPsi() << " " << twf.getPhase()
              << std::endl;
    CHECK(std::complex<double>(twf.getLogPsi(), twf.getPhase()) ==
          LogComplexApprox(std::complex<double>(-7.803347327300154, 0.0)));
    CHECK(elec_.G[0][0] == ValueApprox(1.63020975849953));
    CHECK(elec_.G[1][1] == ValueApprox(-1.795375999646262));
    CHECK(elec_.G[2][2] == ValueApprox(1.215768958589418));
    CHECK(elec_.L[0] == ValueApprox(-21.84021387509693));
    CHECK(elec_.L[3] == ValueApprox(-1.332448295858972));
  }

  // testing batched interfaces
  if (test_batched_api)
  {
    ParticleSet elec_clone(elec_);
    elec_clone.update();

    std::unique_ptr<TrialWaveFunction> twf_clone(twf.makeClone(elec_clone));

    std::vector<PosType> displ(2);
    displ[0] = {0.1, 0.2, 0.3};
    displ[1] = {-0.2, -0.3, 0.0};

    // testing batched interfaces
    ResourceCollection pset_res("test_pset_res");
    ResourceCollection twf_res("test_twf_res");

    elec_.createResource(pset_res);
    twf.createResource(twf_res);

    // testing batched interfaces
    RefVectorWithLeader<ParticleSet> p_ref_list(elec_, {elec_, elec_clone});
    RefVectorWithLeader<TrialWaveFunction> wf_ref_list(twf, {twf, *twf_clone});

    ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_ref_list);
    ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, wf_ref_list);

    ParticleSet::mw_update(p_ref_list);
    TrialWaveFunction::mw_evaluateLog(wf_ref_list, p_ref_list);
    app_log() << "before YYY [0] getLogPsi getPhase " << std::setprecision(16) << wf_ref_list[0].getLogPsi() << " "
              << wf_ref_list[0].getPhase() << std::endl;
    app_log() << "before YYY [1] getLogPsi getPhase " << std::setprecision(16) << wf_ref_list[1].getLogPsi() << " "
              << wf_ref_list[1].getPhase() << std::endl;
    CHECK(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-7.803347327300153, 0.0)));
    CHECK(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-7.803347327300153, 0.0)));

    TrialWaveFunction::mw_prepareGroup(wf_ref_list, p_ref_list, 0);

    TWFGrads<CoordsType::POS> grad_old(2);

    const int moved_elec_id = 1;
    TrialWaveFunction::mw_evalGrad(wf_ref_list, p_ref_list, moved_elec_id, grad_old);

    CHECK(grad_old.grads_positions[0][0] == ValueApprox(-2.6785305398));
    CHECK(grad_old.grads_positions[0][1] == ValueApprox(-1.7953759996));
    CHECK(grad_old.grads_positions[0][2] == ValueApprox(-5.8209379274));
    CHECK(grad_old.grads_positions[1][0] == ValueApprox(-2.6785305398));
    CHECK(grad_old.grads_positions[1][1] == ValueApprox(-1.7953759996));
    CHECK(grad_old.grads_positions[1][2] == ValueApprox(-5.8209379274));

    TWFGrads<CoordsType::POS> grad_new(2);
    std::vector<PsiValue> ratios(2);

    ParticleSet::mw_makeMove(p_ref_list, moved_elec_id, displ);
    TrialWaveFunction::mw_calcRatio(wf_ref_list, p_ref_list, moved_elec_id, ratios);

    CHECK(ratios[0] == ValueApprox(PsiValue(-0.6181619459)));
    CHECK(ratios[1] == ValueApprox(PsiValue(1.6186330488)));

    TrialWaveFunction::mw_calcRatioGrad(wf_ref_list, p_ref_list, moved_elec_id, ratios, grad_new);

    CHECK(ratios[0] == ValueApprox(PsiValue(-0.6181619459)));
    CHECK(ratios[1] == ValueApprox(PsiValue(1.6186330488)));

    CHECK(grad_new.grads_positions[0][0] == ValueApprox(1.2418467899));
    CHECK(grad_new.grads_positions[0][1] == ValueApprox(1.2425653495));
    CHECK(grad_new.grads_positions[0][2] == ValueApprox(4.4273237873));
    CHECK(grad_new.grads_positions[1][0] == ValueApprox(-0.8633778143));
    CHECK(grad_new.grads_positions[1][1] == ValueApprox(0.8245347691));
    CHECK(grad_new.grads_positions[1][2] == ValueApprox(-5.1513380151));

    std::vector<bool> isAccepted{false, true};
    TrialWaveFunction::mw_accept_rejectMove(wf_ref_list, p_ref_list, moved_elec_id, isAccepted);
    ParticleSet::mw_accept_rejectMove(p_ref_list, moved_elec_id, isAccepted);

    CHECK(wf_ref_list[0].getLogPsi() == Approx(-7.803347327300152));
    CHECK(wf_ref_list[1].getLogPsi() == Approx(-7.321765331299484));

    // move the next electron
    TrialWaveFunction::mw_prepareGroup(wf_ref_list, p_ref_list, 1);
    const int moved_elec_id_next = 2;
    TrialWaveFunction::mw_evalGrad(wf_ref_list, p_ref_list, moved_elec_id_next, grad_old);

    CHECK(grad_old.grads_positions[0][0] == ValueApprox(1.3325558736));
    CHECK(grad_old.grads_positions[0][1] == ValueApprox(1.3327966725));
    CHECK(grad_old.grads_positions[0][2] == ValueApprox(1.2157689586));
    CHECK(grad_old.grads_positions[1][0] == ValueApprox(1.3222514142));
    CHECK(grad_old.grads_positions[1][1] == ValueApprox(1.3230108868));
    CHECK(grad_old.grads_positions[1][2] == ValueApprox(1.2035047435));

    ParticleSet::mw_makeMove(p_ref_list, moved_elec_id_next, displ);
    TrialWaveFunction::mw_calcRatio(wf_ref_list, p_ref_list, moved_elec_id_next, ratios);

    CHECK(ratios[0] == ValueApprox(PsiValue(2.1080036144)));
    CHECK(ratios[1] == ValueApprox(PsiValue(0.4947158435)));

    TrialWaveFunction::mw_calcRatioGrad(wf_ref_list, p_ref_list, moved_elec_id_next, ratios, grad_new);

    CHECK(ratios[0] == ValueApprox(PsiValue(2.1080036144)));
    CHECK(ratios[1] == ValueApprox(PsiValue(0.4947158435)));

    CHECK(grad_new.grads_positions[0][0] == ValueApprox(1.8412365668));
    CHECK(grad_new.grads_positions[0][1] == ValueApprox(1.3736370007));
    CHECK(grad_new.grads_positions[0][2] == ValueApprox(0.8043818454));
    CHECK(grad_new.grads_positions[1][0] == ValueApprox(1.3553132105));
    CHECK(grad_new.grads_positions[1][1] == ValueApprox(1.5552132255));
    CHECK(grad_new.grads_positions[1][2] == ValueApprox(0.804301246));
  }
}

test_LiH_msd_xml_input()

void qmcplusplus::test_LiH_msd_xml_input	(	const std::string &	spo_xml_string,
		const std::string &	check_sponame,
		int	check_spo_size,
		int	check_basisset_size
	)

Definition at line 31 of file test_spo_collection_input_MSD_LCAO_h5.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), and ParticleSet::setName().

Referenced by TEST_CASE().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1, 1});
  ions_.R[0]           = {0.0, 0.0, 0.0};
  ions_.R[1]           = {0.0, 0.0, 3.0139239693};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  int LiIdx            = ispecies.addSpecies("Li");
  int HIdx             = ispecies.addSpecies("H");

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2, 2});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {0.1, 0.1, 1.1};
  elec_.R[2] = {-0.5, -0.5, -0.5};
  elec_.R[3] = {-0.1, -0.1, 1.5};

  SpeciesSet& tspecies       = elec_.getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;

  Libxml2Document doc;
  bool okay = doc.parseFromString(spo_xml_string);
  REQUIRE(okay);

  xmlNodePtr ein_xml = doc.getRoot();

  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(ein_xml, runtime_options);

  auto& spo = dynamic_cast<const LCAOrbitalSet&>(twf_ptr->getSPOSet(check_sponame));
  REQUIRE(spo.getOrbitalSetSize() == check_spo_size);
  REQUIRE(spo.getBasisSetSize() == check_basisset_size);
}

test_LiH_msd_xml_input_with_positron()

void qmcplusplus::test_LiH_msd_xml_input_with_positron	(	const std::string &	spo_xml_string,
		const std::string &	check_sponame,
		int	check_spo_size,
		int	check_basisset_size
	)

Definition at line 194 of file test_spo_collection_input_MSD_LCAO_h5.cpp.

References SpeciesSet::addAttribute(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), OHMMS::Controller, ParticleSet::create(), doc, ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), ispecies, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), and ParticleSet::setName().

Referenced by TEST_CASE().

{
  Communicate* c = OHMMS::Controller;

  ParticleSetPool ptcl = ParticleSetPool(c);
  auto ions_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  auto elec_uptr       = std::make_unique<ParticleSet>(ptcl.getSimulationCell());
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion0");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({1, 1});
  ions_.R[0]           = {0.0, 0.0, 0.0};
  ions_.R[1]           = {0.0, 0.0, 3.0139239693};
  SpeciesSet& ispecies = ions_.getSpeciesSet();
  int LiIdx            = ispecies.addSpecies("Li");
  int HIdx             = ispecies.addSpecies("H");

  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2, 2, 1});
  elec_.R[0] = {0.5, 0.5, 0.5};
  elec_.R[1] = {0.1, 0.1, 1.1};
  elec_.R[2] = {-0.5, -0.5, -0.5};
  elec_.R[3] = {-0.1, -0.1, 1.5};
  elec_.R[4] = {0.0, -1.0, 2};

  SpeciesSet& tspecies             = elec_.getSpeciesSet();
  int upIdx                        = tspecies.addSpecies("u");
  int downIdx                      = tspecies.addSpecies("d");
  int positronIdx                  = tspecies.addSpecies("pos");
  int massIdx                      = tspecies.addAttribute("mass");
  int chargeIdx                    = tspecies.addAttribute("charge");
  tspecies(massIdx, upIdx)         = 1.0;
  tspecies(massIdx, downIdx)       = 1.0;
  tspecies(massIdx, positronIdx)   = 1.0;
  tspecies(chargeIdx, upIdx)       = -1.0;
  tspecies(chargeIdx, downIdx)     = -1.0;
  tspecies(chargeIdx, positronIdx) = 1.0;

  Libxml2Document doc;
  bool okay = doc.parseFromString(spo_xml_string);
  REQUIRE(okay);

  xmlNodePtr ein_xml = doc.getRoot();

  WaveFunctionFactory wf_factory(elec_, ptcl.getPool(), c);
  RuntimeOptions runtime_options;
  auto twf_ptr = wf_factory.buildTWF(ein_xml, runtime_options);

  auto& spo = dynamic_cast<const LCAOrbitalSet&>(twf_ptr->getSPOSet(check_sponame));
  REQUIRE(spo.getOrbitalSetSize() == check_spo_size);
  REQUIRE(spo.getBasisSetSize() == check_basisset_size);
}

test_Ne()

void qmcplusplus::test_Ne

(

bool

transform

)

Definition at line 465 of file test_MO.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), castCharToXMLChar(), CHECK(), OHMMS::Controller, SPOSetBuilderFactory::createSPOSetBuilder(), doc, Libxml2Document::getRoot(), Libxml2Document::getXPathContext(), ispecies, VirtualParticleSet::makeMoves(), okay, Libxml2Document::parse(), and REQUIRE().

Referenced by TEST_CASE().

{
  std::ostringstream section_name;
  section_name << "Neon, transform orbitals to grid: " << (transform ? "T" : "F");

  SECTION(section_name.str())
  {
    Communicate* c = OHMMS::Controller;

    const SimulationCell simulation_cell;
    auto elec_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& elec(*elec_ptr);

    std::vector<int> agroup(2);
    agroup[0] = 1;
    agroup[1] = 1;
    elec.setName("e");
    elec.create(agroup);
    elec.R[0] = 0.0;

    SpeciesSet& tspecies       = elec.getSpeciesSet();
    int upIdx                  = tspecies.addSpecies("u");
    int downIdx                = tspecies.addSpecies("d");
    int massIdx                = tspecies.addAttribute("mass");
    tspecies(massIdx, upIdx)   = 1.0;
    tspecies(massIdx, downIdx) = 1.0;

    auto ions_ptr = std::make_unique<ParticleSet>(simulation_cell);
    auto& ions(*ions_ptr);
    ions.setName("ion0");
    ions.create({1});
    ions.R[0]            = {0.0, 0.0, 0.0};
    SpeciesSet& ispecies = ions.getSpeciesSet();
    int heIdx            = ispecies.addSpecies("Ne");
    ions.update();


    elec.addTable(ions);
    elec.update();

    Libxml2Document doc;
    bool okay = doc.parse("ne_def2_svp.wfnoj.xml");
    REQUIRE(okay);
    xmlNodePtr root = doc.getRoot();

    WaveFunctionComponentBuilder::PSetMap particle_set_map;
    particle_set_map.emplace(elec_ptr->getName(), std::move(elec_ptr));
    particle_set_map.emplace(ions_ptr->getName(), std::move(ions_ptr));

    SPOSetBuilderFactory bf(c, elec, particle_set_map);

    OhmmsXPathObject MO_base("//determinantset", doc.getXPathContext());
    REQUIRE(MO_base.size() == 1);

    if (!transform)
    {
      // input file is set to transform GTO's to numerical orbitals by default
      // use direct evaluation of GTO's
      xmlSetProp(MO_base[0], castCharToXMLChar("transform"), castCharToXMLChar("no"));
      xmlSetProp(MO_base[0], castCharToXMLChar("key"), castCharToXMLChar("GTO"));
    }

    const auto bb_ptr = bf.createSPOSetBuilder(MO_base[0]);
    auto& bb(*bb_ptr);

    OhmmsXPathObject slater_base("//determinant", doc.getXPathContext());
    auto sposet = bb.createSPOSet(slater_base[0]);

    //std::cout << "basis set size = " << sposet->getBasisSetSize() << std::endl;

    const int norbs = 5;
    SPOSet::ValueVector values;
    SPOSet::GradVector dpsi;
    SPOSet::ValueVector d2psi;
    values.resize(norbs);
    dpsi.resize(norbs);
    d2psi.resize(norbs);

    ParticleSet::SingleParticlePos newpos(0.00001, 0.0, 0.0);
    elec.makeMove(0, newpos);

    sposet->evaluateValue(elec, 0, values);

    // Generated from gen_mo.py for position [1e-05, 0.0, 0.0]
    CHECK(values[0] == Approx(-16.11819042));

    sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);
    // Generated from gen_mo.py for position [1e-05, 0.0, 0.0]
    CHECK(values[0] == Approx(-16.11819042));
    CHECK(dpsi[0][0] == Approx(0.1747261458));
    CHECK(dpsi[0][1] == Approx(0));
    CHECK(dpsi[0][2] == Approx(0));


    ParticleSet::SingleParticlePos disp(1.0, 0.0, 0.0);
    elec.makeMove(0, disp);
    sposet->evaluateValue(elec, 0, values);
    // Generated from gen_mo.py for position [1.0, 0.0, 0.0]
    CHECK(values[0] == Approx(-0.005041631374));


    sposet->evaluateVGL(elec, 0, values, dpsi, d2psi);
    // Generated from gen_mo.py for position [1.0, 0.0, 0.0]
    CHECK(values[0] == Approx(-0.005041631374));
    CHECK(dpsi[0][0] == Approx(0.01862216578));
    CHECK(dpsi[0][1] == Approx(0));
    CHECK(dpsi[0][2] == Approx(0));
    CHECK(d2psi[0] == Approx(-0.01551755818));

    // when a determinant only contains a single particle.
    SPOSet::ValueVector phi(1), phiinv(1);
    phiinv[0] = 100;
    VirtualParticleSet VP(elec, 2);
    std::vector<ParticleSet::SingleParticlePos> newpos2(2);
    std::vector<SPOSet::ValueType> ratios2(2);
    newpos2[0] = disp;
    newpos2[1] = -disp;
    VP.makeMoves(elec, 0, newpos2);
    sposet->evaluateDetRatios(VP, phi, phiinv, ratios2);
    CHECK(ratios2[0] == Approx(-0.504163137)); // values[0] * phiinv[0]
    CHECK(ratios2[1] == Approx(-0.504163137)); // symmetric move
  }
}

test_one_gemm()

void qmcplusplus::test_one_gemm	(	const int	M,
		const int	N,
		const int	K,
		const char	transa,
		const char	transb
	)

Definition at line 23 of file test_AccelBLAS.cpp.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, CHECK(), Vector< T, Alloc >::device_data(), qmcplusplus::compute::BLAS::gemm(), BLAS::gemm(), qmcplusplus::compute::BLAS::gemm_batched(), imag(), qmcplusplus::Units::energy::K, qmcplusplus::Units::force::N, queue, and Vector< T, Alloc >::updateTo().

{
  const int a0 = transa == 'T' ? M : K;
  const int a1 = transa == 'T' ? K : M;

  const int b0 = transb == 'T' ? K : N;
  const int b1 = transb == 'T' ? N : K;

  using vec_t = Vector<T, PinnedDualAllocator<T>>;
  using mat_t = Matrix<T, PinnedDualAllocator<T>>;

  mat_t A(a0, a1); // Input matrix
  mat_t B(b0, b1); // Input matrix
  mat_t C(N, M);   // Result matrix AccelBLAS
  mat_t D(N, M);   // Result matrix BLAS

  // Fill data
  for (int j = 0; j < a0; j++)
    for (int i = 0; i < a1; i++)
      A[j][i] = i * 3 + j * 4;

  for (int j = 0; j < b0; j++)
    for (int i = 0; i < b1; i++)
      B[j][i] = i * 4 + j * 5;

  A.updateTo();
  B.updateTo();
  C.updateTo();

  T alpha(1);
  T beta(0);

  // U[X,Y] denotes a row-major matrix U with X rows and Y cols
  // element U(i,j) is located at: U.data() + sizeof(U_type) * (i*ldU + j)
  //
  // A,B,C,D are treated as row-major matrices, but the arguments to gemm are treated as col-major
  // so the call below to AccelBLAS::gemm is equivalent to one of the following (with row-major matrices)
  // transa/transb == 'N'/'N':   C[N,M] = A[K,M] * B[N,K]; C = B * A
  // transa/transb == 'N'/'T':   C[N,M] = A[K,M] * B[K,N]; C = B^t * A
  // transa/transb == 'T'/'N':   C[N,M] = A[M,K] * B[N,K]; C = B * A^t
  // transa/transb == 'T'/'T':   C[N,M] = A[M,K] * B[K,N]; C = B^t * A^t

  compute::Queue<PL> queue;
  compute::BLASHandle<PL> h_blas(queue);
  compute::BLAS::gemm(h_blas, transa, transb, M, N, K, alpha, A.device_data(), a1, B.device_data(), b1, beta,
                      C.device_data(), M);
  queue.sync();

  C.updateFrom();

  BLAS::gemm(transa, transb, M, N, K, alpha, A.data(), a1, B.data(), b1, beta, D.data(), M);

  for (int j = 0; j < N; j++)
    for (int i = 0; i < M; i++)
    {
      CHECK(std::real(C[j][i]) == Approx(std::real(D[j][i])));
      CHECK(std::imag(C[j][i]) == Approx(std::imag(D[j][i])));
    }

  mat_t A2(a0, a1); // Input matrix
  mat_t B2(b0, b1); // Input matrix
  mat_t C2(N, M);   // Result matrix AccelBLAS
  mat_t D2(N, M);   // Result matrix BLAS

  // Fill data
  for (int j = 0; j < a0; j++)
    for (int i = 0; i < a1; i++)
      A2[j][i] = j * 3 + i * 4;

  for (int j = 0; j < b0; j++)
    for (int i = 0; i < b1; i++)
      B2[j][i] = j * 4 + i * 5;

  A2.updateTo();
  B2.updateTo();

  Vector<const T*, PinnedDualAllocator<const T*>> Aarr(2), Barr(2);
  Vector<T*, PinnedDualAllocator<T*>> Carr(2);

  Aarr[0] = A2.device_data();
  Aarr[1] = A.device_data();
  Barr[0] = B2.device_data();
  Barr[1] = B.device_data();

  Carr[0] = C.device_data();
  Carr[1] = C2.device_data();

  Aarr.updateTo();
  Barr.updateTo();
  Carr.updateTo();

  compute::BLAS::gemm_batched(h_blas, transa, transb, M, N, K, alpha, Aarr.device_data(), a1, Barr.device_data(), b1,
                              beta, Carr.device_data(), M, 2);
  queue.sync();

  C.updateFrom();
  C2.updateFrom();

  BLAS::gemm(transa, transb, M, N, K, alpha, A2.data(), a1, B2.data(), b1, beta, D2.data(), M);

  for (int j = 0; j < N; j++)
    for (int i = 0; i < M; i++)
    {
      CHECK(std::real(C2[j][i]) == Approx(std::real(D[j][i])));
      CHECK(std::imag(C2[j][i]) == Approx(std::imag(D[j][i])));
    }

  for (int j = 0; j < N; j++)
    for (int i = 0; i < M; i++)
    {
      CHECK(std::real(C[j][i]) == Approx(std::real(D2[j][i])));
      CHECK(std::imag(C[j][i]) == Approx(std::imag(D2[j][i])));
    }
}

test_one_gemv()

void qmcplusplus::test_one_gemv	(	const int	M_b,
		const int	N_b,
		const char	trans
	)

Definition at line 177 of file test_AccelBLAS.cpp.

References qmcplusplus::Units::distance::A, B(), qmcplusplus::Units::charge::C, CHECK(), TinyVector< T, D >::data(), Vector< T, Alloc >::device_data(), BLAS::gemv(), qmcplusplus::compute::BLAS::gemv(), qmcplusplus::compute::BLAS::gemv_batched(), BLAS::gemv_trans(), qmcplusplus::Units::force::N, queue, and Vector< T, Alloc >::updateTo().

{
  const int M = trans == 'T' ? M_b : N_b;
  const int N = trans == 'T' ? N_b : M_b;

  using vec_t = Vector<T, PinnedDualAllocator<T>>;
  using mat_t = Matrix<T, PinnedDualAllocator<T>>;

  vec_t A(N);        // Input vector
  mat_t B(M_b, N_b); // Input matrix
  vec_t C(M);        // Result vector AccelBLAS
  vec_t D(M);        // Result vector BLAS

  // Fill data
  for (int i = 0; i < N; i++)
    A[i] = i;

  for (int j = 0; j < M_b; j++)
    for (int i = 0; i < N_b; i++)
      B[j][i] = i + j * 2;

  // Fill C and D with 0
  for (int i = 0; i < M; i++)
    C[i] = D[i] = T(0);

  A.updateTo();
  B.updateTo();
  C.updateTo();

  T alpha(0.5);
  T beta(0);

  compute::Queue<PL> queue;
  compute::BLASHandle<PL> h_blas(queue);
  // in Fortran, B[M][N] is viewed as B^T
  // when trans == 'T', the actual calculation is B * A[N] = C[M]
  // when trans == 'N', the actual calculation is B^T * A[M] = C[N]
  compute::BLAS::gemv(h_blas, trans, N_b, M_b, alpha, B.device_data(), N_b, A.device_data(), 1, beta, C.device_data(),
                      1);
  queue.sync();

  C.updateFrom();

  if (trans == 'T')
    BLAS::gemv_trans(M_b, N_b, B.data(), A.data(), D.data());
  else
    BLAS::gemv(M_b, N_b, B.data(), A.data(), D.data());

  for (int index = 0; index < M; index++)
    CHECK(C[index] == D[index] * alpha);

  vec_t A2(N);        // Input vector
  mat_t B2(M_b, N_b); // Input matrix
  vec_t C2(M);        // Result vector AccelBLAS
  vec_t D2(M);        // Result vector BLAS

  // Fill data
  for (int i = 0; i < N; i++)
    A2[i] = i + 1;

  for (int j = 0; j < M_b; j++)
    for (int i = 0; i < N_b; i++)
      B2[j][i] = i * 2 + j;

  // Fill C and D with 0
  for (int i = 0; i < M; i++)
    C2[i] = D2[i] = T(0);

  A2.updateTo();
  B2.updateTo();
  C2.updateTo();

  Vector<const T*, PinnedDualAllocator<const T*>> Aarr(2), Barr(2);
  Vector<T*, PinnedDualAllocator<T*>> Carr(2);
  Vector<T, PinnedDualAllocator<T>> alpha_arr(2), beta_arr(2);

  Aarr[0] = A2.device_data();
  Aarr[1] = A.device_data();
  Barr[0] = B2.device_data();
  Barr[1] = B.device_data();

  Carr[0] = C2.device_data();
  Carr[1] = C.device_data();

  alpha_arr[0] = 2;
  alpha_arr[1] = 0.5;
  beta_arr[0]  = 0;
  beta_arr[1]  = 1;

  Aarr.updateTo();
  Barr.updateTo();
  Carr.updateTo();
  alpha_arr.updateTo();
  beta_arr.updateTo();

  // in Fortran, B[M][N] is viewed as B^T
  // when trans == 'T', the actual calculation is B * A[N] = C[M]
  // when trans == 'N', the actual calculation is B^T * A[M] = C[N]
  compute::BLAS::gemv_batched(h_blas, trans, N_b, M_b, alpha_arr.device_data(), Barr.device_data(), N_b,
                              Aarr.device_data(), 1, beta_arr.device_data(), Carr.device_data(), 1, 2);
  queue.sync();

  C.updateFrom();
  C2.updateFrom();

  if (trans == 'T')
    BLAS::gemv_trans(M_b, N_b, B2.data(), A2.data(), D2.data());
  else
    BLAS::gemv(M_b, N_b, B2.data(), A2.data(), D2.data());

  for (int index = 0; index < M; index++)
  {
    CHECK(C[index] == D[index]);
    CHECK(C2[index] == D2[index] * alpha_arr[0]);
  }
}

test_one_ger()

void qmcplusplus::test_one_ger	(	const int	M,
		const int	N
	)

Definition at line 317 of file test_AccelBLAS.cpp.

References CHECK(), TinyVector< T, D >::data(), Vector< T, Alloc >::device_data(), qmcplusplus::compute::BLAS::ger(), BLAS::ger(), qmcplusplus::compute::BLAS::ger_batched(), qmcplusplus::Units::force::N, queue, and Vector< T, Alloc >::updateTo().

{
  using vec_t = Vector<T, PinnedDualAllocator<T>>;
  using mat_t = Matrix<T, PinnedDualAllocator<T>>;

  mat_t Ah(M, N); // Input matrix
  mat_t Ad(M, N); // Input matrix
  vec_t x(M);     // Input vector
  vec_t y(N);     // Input vector

  // Fill data
  for (int i = 0; i < M; i++)
    x[i] = i;
  for (int i = 0; i < N; i++)
    y[i] = N - i;

  for (int j = 0; j < M; j++)
    for (int i = 0; i < N; i++)
    {
      Ah[j][i] = i + j * 2;
      Ad[j][i] = i + j * 2;
    }

  Ad.updateTo();
  x.updateTo();
  y.updateTo();

  T alpha(0.5);

  compute::Queue<PL> queue;
  compute::BLASHandle<PL> h_blas(queue);
  // in Fortran, B[M][N] is viewed as B^T
  compute::BLAS::ger(h_blas, M, N, alpha, x.device_data(), 1, y.device_data(), 1, Ad.device_data(), M);
  queue.sync();
  Ad.updateFrom();

  BLAS::ger(M, N, alpha, x.data(), 1, y.data(), 1, Ah.data(), M);

  for (int j = 0; j < M; j++)
    for (int i = 0; i < N; i++)
      CHECK(Ah[j][i] == Ad[j][i]);

  mat_t Ah2(M, N); // Input matrix
  mat_t Ad2(M, N); // Input matrix
  vec_t x2(M);     // Input vector
  vec_t y2(N);     // Input vector

  // Fill data
  for (int i = 0; i < M; i++)
    x2[i] = i - 1;
  for (int i = 0; i < N; i++)
    y2[i] = N + i;

  for (int j = 0; j < M; j++)
    for (int i = 0; i < N; i++)
    {
      Ah2[j][i] = j + i * 2;
      Ad2[j][i] = j + i * 2;
    }

  Ad2.updateTo();
  x2.updateTo();
  y2.updateTo();

  Vector<T*, PinnedDualAllocator<T*>> Aarr(2);
  Vector<const T*, PinnedDualAllocator<const T*>> Xarr(2), Yarr(2);
  Vector<T, PinnedDualAllocator<T>> alpha_arr(2);

  Aarr[0] = Ad2.device_data();
  Aarr[1] = Ad.device_data();
  Xarr[0] = x2.device_data();
  Xarr[1] = x.device_data();
  Yarr[0] = y2.device_data();
  Yarr[1] = y.device_data();

  alpha_arr[0] = 2;
  alpha_arr[1] = 0.5;

  Aarr.updateTo();
  Xarr.updateTo();
  Yarr.updateTo();
  alpha_arr.updateTo();

  // in Fortran, B[M][N] is viewed as B^T
  compute::BLAS::ger_batched(h_blas, M, N, alpha_arr.device_data(), Xarr.device_data(), 1, Yarr.device_data(), 1,
                             Aarr.device_data(), M, 2);
  queue.sync();
  Ad.updateFrom();
  Ad2.updateFrom();

  BLAS::ger(M, N, alpha_arr[1], x.data(), 1, y.data(), 1, Ah.data(), M);
  BLAS::ger(M, N, alpha_arr[0], x2.data(), 1, y2.data(), 1, Ah2.data(), M);

  for (int j = 0; j < M; j++)
    for (int i = 0; i < N; i++)
    {
      CHECK(Ah[j][i] == Ad[j][i]);
      CHECK(Ah2[j][i] == Ad2[j][i]);
    }
}

test_real_accumulator()

void qmcplusplus::test_real_accumulator

(

)

Definition at line 59 of file test_accumulator.cpp.

References CHECK(), accumulator_set< T, typename >::count(), accumulator_set< T, typename >::mean(), mean(), accumulator_set< T, typename >::mean2(), accumulator_set< T, typename >::mean_and_variance(), accumulator_set< T, typename >::result(), accumulator_set< T, typename >::result2(), and accumulator_set< T, typename >::variance().

{
  accumulator_set<T> a;
  a(2.0);
  a(3.1);
  a(-1.1);
  a(4.8);
  CHECK(a.count() == Approx(4.0));

  CHECK(a.result() == Approx(8.8));
  CHECK(a.result2() == Approx(37.86));
  CHECK(a.mean() == Approx(2.2));
  CHECK(a.mean2() == Approx(9.465));
  CHECK(a.variance() == Approx(4.625));

  std::pair<T, T> mv = a.mean_and_variance();
  CHECK(mv.first == Approx(a.mean()));
  CHECK(mv.second == Approx(a.variance()));

  CHECK(mean(a) == Approx(a.mean()));

  // check that this doesn't crash
  std::stringstream o;
  o << a;
}

test_real_accumulator_basic()

void qmcplusplus::test_real_accumulator_basic

(

)

Definition at line 26 of file test_accumulator.cpp.

References accumulator_set< T, typename >::bad(), CHECK(), accumulator_set< T, typename >::count(), accumulator_set< T, typename >::good(), accumulator_set< T, typename >::mean(), accumulator_set< T, typename >::mean2(), REQUIRE(), and accumulator_set< T, typename >::variance().

{
  //std::cout << "int eps = " << std::numeric_limits<T>::epsilon() << std::endl;
  //std::cout << "int max = " << std::numeric_limits<T::max() << std::endl;
  accumulator_set<T> a1;
  REQUIRE(a1.count() == 0);
  REQUIRE(a1.good() == false);
  REQUIRE(a1.bad() == true);
  CHECK(a1.mean() == Approx(0.0));
  CHECK(a1.mean2() == Approx(0.0));
  CHECK(a1.variance() == Approx(std::numeric_limits<T>::max()));

  a1(2.0);
  REQUIRE(a1.count() == 1);
  REQUIRE(a1.good() == true);
  REQUIRE(a1.bad() == false);
  CHECK(a1.result() == Approx(2.0));
  CHECK(a1.result2() == Approx(4.0));
  CHECK(a1.mean() == Approx(2.0));
  CHECK(a1.mean2() == Approx(4.0));
  CHECK(a1.variance() == Approx(0.0));

  a1.clear();
  REQUIRE(a1.count() == 0);
  CHECK(a1.result() == Approx(0.0));
  CHECK(a1.result2() == Approx(0.0));
}

test_real_accumulator_weights()

void qmcplusplus::test_real_accumulator_weights

(

)

Definition at line 90 of file test_accumulator.cpp.

References CHECK(), accumulator_set< T, typename >::count(), accumulator_set< T, typename >::mean(), accumulator_set< T, typename >::mean2(), accumulator_set< T, typename >::mean_and_variance(), accumulator_set< T, typename >::result(), accumulator_set< T, typename >::result2(), and accumulator_set< T, typename >::variance().

{
  accumulator_set<T> a;
  a(2.0, 1.0);
  a(3.1, 2.4);
  a(-1.1, 2.1);
  a(4.8, 3.3);
  CHECK(a.count() == Approx(8.8));

  CHECK(a.result() == Approx(22.97));
  CHECK(a.result2() == Approx(105.637));
  CHECK(a.mean() == Approx(2.6102272727));
  CHECK(a.mean2() == Approx(12.004204545));
  CHECK(a.variance() == Approx(5.1909181302));

  std::pair<T, T> mv = a.mean_and_variance();
  CHECK(mv.first == Approx(a.mean()));
  CHECK(mv.second == Approx(a.variance()));
}

test_spline_bounds()

void qmcplusplus::test_spline_bounds

(

)

Definition at line 19 of file test_SplineBound.cpp.

References CHECK(), getSplineBound(), and REQUIRE().

{
  T x = 2.2;
  T dx;
  int ind;
  int ng = 10;
  getSplineBound(x, ng, ind, dx);
  CHECK(dx == Approx(0.2));
  REQUIRE(ind == 2);

  // check clamping to a maximum index value
  x = 10.5;
  getSplineBound(x, ng, ind, dx);
  CHECK(dx == Approx(0.5));
  REQUIRE(ind == 10);

  x = 11.5;
  getSplineBound(x, ng, ind, dx);
  CHECK(dx == Approx(1.0));
  REQUIRE(ind == 10);

  // check clamping to a zero index value
  x = -1.3;
  getSplineBound(x, ng, ind, dx);
  CHECK(dx == Approx(0.0));
  REQUIRE(ind == 0);
}

test_tiny_vector()

void qmcplusplus::test_tiny_vector

(

)

Definition at line 28 of file test_TinyVector.cpp.

References CHECK(), dot(), and REQUIRE().

{
  using vec_t = TinyVector<double, D>;

  vec_t v1;
  // default constructor sets elements to zero
  for (int i = 0; i < D; i++)
  {
    CHECK(v1[i] == Approx(0.0));
  }

  vec_t v2(1.0);
  // single constructor sets all the elements to that value
  for (int i = 0; i < D; i++)
  {
    CHECK(v2[i] == Approx(1.0));
  }

  // TODO: add optional bounds checks to element access methods
  vec_t v4;
  double sum = 0;
  for (int i = 0; i < D; i++)
  {
    sum += 1.0 * i;
    v4[i] = 1.0 * i;
  }

  // Dot product
  double dotp = dot(v2, v4);
  CHECK(sum == Approx(dotp));

  // Multiply add
  v1 += 2.0 * v4;
  REQUIRE(2.0 * sum == dot(v2, v1));
}

test_tiny_vector_size_two()

void qmcplusplus::test_tiny_vector_size_two

(

)

Definition at line 65 of file test_TinyVector.cpp.

References CHECK().

{
  using vec_t = TinyVector<double, D>;
  vec_t v3(1.0, 2.0);
  CHECK(v3[0] == Approx(1.0));
  CHECK(v3[1] == Approx(2.0));
  // problem: elements past those explicitly set are undefined
  // in this case, vectors with D > 2 will have undefined elements.
}

testCopyConstructor()

sdnt qmcplusplus::testCopyConstructor

(

sdn

)

testDualAllocator()

void qmcplusplus::testDualAllocator

(

)

Definition at line 40 of file test_dual_allocators_ohmms_containers.cpp.

References CHECK(), check_matrix_result, CHECKED_ELSE(), checkMatrix(), qmcplusplus::syclBLAS::copy_n(), VectorSoaContainer< T, D, Alloc >::copyDeviceDataByIndex(), Matrix< T, Alloc >::data(), VectorSoaContainer< T, D, Alloc >::data(), Matrix< T, Alloc >::device_data(), VectorSoaContainer< T, D, Alloc >::device_data(), qmcplusplus::testing::makeRngSpdMatrix(), n, Array< T, D, ALLOC >::resize(), Matrix< T, Alloc >::resize(), VectorSoaContainer< T, D, Alloc >::resize(), Array< T, D, ALLOC >::size(), VectorSoaContainer< T, D, Alloc >::updateFrom(), and VectorSoaContainer< T, D, Alloc >::updateTo().

{
  constexpr int nd = 3;
  using Value      = typename OPA::value_type;
  VectorSoaContainer<Value, nd, OPA> vcsoa;

  int n = 12;
  Matrix<Value> mat_spd;
  mat_spd.resize(n, n);
  // Resize so each "dimension" can hold an n x n matrix
  vcsoa.resize(n * n);

  testing::MakeRngSpdMatrix<Value> makeRngSpdMatrix;

  for (int iw = 0; iw < nd; ++iw)
  {
    makeRngSpdMatrix(mat_spd);
    std::copy_n(mat_spd.data(), n * n, vcsoa.data(iw));
  }

  vcsoa.updateTo();

  Matrix<Value, OPA> matrix_view(vcsoa, vcsoa.data(0), n, n);
  Matrix<Value, OPA> matrix_view2(vcsoa, vcsoa.data(1), n, n);
  Matrix<Value, OPA> matrix_view3(vcsoa, vcsoa.data(2), n, n);


  // Without copying allocator this causes a segfault.
  auto device_ptr  = matrix_view.device_data();
  auto device_ptr2 = matrix_view2.device_data();
  auto device_ptr3 = matrix_view3.device_data();

  CHECK(device_ptr != nullptr);
  CHECK(device_ptr2 != nullptr);
  CHECK(device_ptr3 != nullptr);

  std::ptrdiff_t distance_host   = matrix_view.data() - vcsoa.data();
  std::ptrdiff_t distance_device = matrix_view.device_data() - vcsoa.device_data();
  CHECK(distance_host == distance_device);

  distance_host   = matrix_view2.data() - vcsoa.data();
  distance_device = matrix_view2.device_data() - vcsoa.device_data();
  CHECK(distance_host == distance_device);

  distance_host   = matrix_view3.data() - vcsoa.data();
  distance_device = matrix_view3.device_data() - vcsoa.device_data();
  CHECK(distance_host == distance_device);

  int ifrom = 2;
  int ito   = 0;

  vcsoa.copyDeviceDataByIndex(0, 2);
  vcsoa.updateFrom();

  auto check_matrix_result = checkMatrix(mat_spd, matrix_view);
  CHECKED_ELSE(check_matrix_result.result) { FAIL(check_matrix_result.result_message); }

  matrix_view2(0, 0) = 0.0;
  matrix_view2(1, 0) = 1.0;

  matrix_view2.updateTo();
  vcsoa.copyDeviceDataByIndex(0, 1);
  matrix_view(0, 1) = 3.0;
  matrix_view.updateTo(1, 1);
  matrix_view.updateFrom();
  CHECK(matrix_view(0, 0) == 0.0);
  CHECK(matrix_view(0, 1) == 3.0);
  CHECK(matrix_view(1, 0) == 1.0);

  Array<Value, 3, OPA> aa;
  aa.resize(2, 2, 3);
  CHECK(aa.size() == 12);
}

testElecCase()

void qmcplusplus::testElecCase	(	double	mass_up,
		double	mass_dn
	)

Provide a test scope parameterized on electron species mass that then can run a set of tests using its objects.

I couldn't see a easier solution to deal with all the setup to get both coverage of this interesting feature considering various approaches to copy constructors the objects in the testing scope take.

Definition at line 230 of file test_bare_kinetic.cpp.

References SpeciesSet::addAttribute(), SpeciesSet::addSpecies(), ParticleSet::addTable(), ParticleSet::create(), BareKineticEnergy::createResource(), ParticleSet::createResource(), qmcplusplus::testing::getParticularListener(), ParticleSet::getSpeciesSet(), ParticleSet::L, ParticleSet::R, ParticleSet::setName(), and ParticleSet::update().

Referenced by TEST_CASE().

{
  using testing::getParticularListener;

  const SimulationCell simulation_cell;

  ParticleSet ions(simulation_cell);

  ions.setName("ion");
  ions.create({1});
  ions.R[0] = {0.0, 0.0, 0.0};
  Matrix<Real> kinetic_energies(2);

  ParticleSet elec(simulation_cell);

  elec.setName("elec");
  elec.create({1, 1});
  elec.R[0]                    = {0.0, 1.0, 0.0};
  elec.R[1]                    = {1.0, 1.0, 0.0};
  SpeciesSet& tspecies         = elec.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  int massIdx                  = tspecies.addAttribute("mass");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  tspecies(massIdx, upIdx)     = mass_up;
  tspecies(massIdx, downIdx)   = mass_dn;

  elec.addTable(ions);
  elec.update();

  ParticleSet elec2(elec);
  elec2.R[1][2] = 1.0;
  elec2.update();

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  TrialWaveFunction psi_clone(runtime_options);

  RefVector<ParticleSet> ptcls{elec, elec2};
  RefVectorWithLeader<ParticleSet> p_list(elec, ptcls);

  BareKineticEnergy bare_ke(elec, psi);
  BareKineticEnergy bare_ke2(elec, psi_clone);

  RefVector<OperatorBase> bare_kes{bare_ke, bare_ke2};
  RefVectorWithLeader<OperatorBase> o_list(bare_ke, bare_kes);
  elec.L[0]  = 1.0;
  elec.L[1]  = 0.0;
  elec2.L[0] = 1.0;
  elec2.L[1] = 0.0;

  RefVectorWithLeader<TrialWaveFunction> twf_list(psi, {psi, psi_clone});

  ResourceCollection bare_ke_res("test_bare_ke_res");
  bare_ke.createResource(bare_ke_res);
  ResourceCollectionTeamLock<OperatorBase> bare_ke_lock(bare_ke_res, o_list);

  ResourceCollection pset_res("test_pset_res");
  elec.createResource(pset_res);
  ResourceCollectionTeamLock<ParticleSet> pset_lock(pset_res, p_list);

  std::vector<ListenerVector<Real>> listeners;
  listeners.emplace_back("kinetic", getParticularListener(kinetic_energies));

  std::vector<ListenerVector<Real>> ion_listeners;

  tests(o_list, twf_list, p_list, kinetic_energies, listeners, ion_listeners);
}

testMakeBlockAverages()

embt qmcplusplus::testMakeBlockAverages

(

)

testReduceOperatorEstimators()

embt qmcplusplus::testReduceOperatorEstimators

(

)

TestTask()

void qmcplusplus::TestTask	(	const int	ip,
		std::atomic< int > &	counter
	)

Definition at line 22 of file test_ParallelExecutorSTD.cpp.

Referenced by TEST_CASE().

{ ++counter; }

TestTaskOMP()

void qmcplusplus::TestTaskOMP	(	const int	ip,
		int &	counter
	)

Openmp generally works but is not guaranteed with std::atomic.

Definition at line 20 of file test_ParallelExecutorOPENMP.cpp.

Referenced by TEST_CASE().

{
#pragma omp atomic update
  counter++;
}

testTrialWaveFunction_diamondC_2x1x1()

void qmcplusplus::testTrialWaveFunction_diamondC_2x1x1	(	const int	ndelay,
		const OffloadSwitches &	offload_switches
	)

Templated test of TrialWF with different DiracDet flavors.

Definition at line 51 of file test_TrialWaveFunction_diamondC_2x1x1.cpp.

References TrialWaveFunction::acceptMove(), SpeciesSet::addAttribute(), TrialWaveFunction::addComponent(), ParticleSetPool::addParticleSet(), SpeciesSet::addSpecies(), ParticleSet::addTable(), app_log(), RadialJastrowBuilder::buildComponent(), TrialWaveFunction::calcRatio(), CHECK(), OHMMS::Controller, ParticleSet::create(), TrialWaveFunction::createResource(), ParticleSet::createSK(), EinsplineSetBuilder::createSPOSetFromXML(), DC_POS, DC_POS_OFFLOAD, doc, qmcplusplus::Units::charge::e, TrialWaveFunction::evaluateGL(), TrialWaveFunction::evaluateLog(), TrialWaveFunction::FERMIONIC, ParticleSet::getDistTableAB(), TrialWaveFunction::getLogPsi(), TrialWaveFunction::getPhase(), ParticleSetPool::getPool(), Libxml2Document::getRoot(), ParticleSetPool::getSimulationCell(), ParticleSet::getSpeciesSet(), TWFGrads< CoordsType::POS >::grads_positions, OffloadSwitches::jas, lattice, log_values(), TrialWaveFunction::makeClone(), ParticleSet::mw_accept_rejectMove(), TrialWaveFunction::mw_accept_rejectMove(), TrialWaveFunction::mw_calcRatio(), TrialWaveFunction::mw_calcRatioGrad(), TrialWaveFunction::mw_completeUpdates(), TrialWaveFunction::mw_evalGrad(), TrialWaveFunction::mw_evaluateGL(), TrialWaveFunction::mw_evaluateLog(), TrialWaveFunction::mw_evaluateRatios(), ParticleSet::mw_makeMove(), VirtualParticleSet::mw_makeMoves(), ParticleSet::mw_update(), TrialWaveFunction::NONFERMIONIC, okay, Libxml2Document::parseFromString(), ParticleSet::R, REQUIRE(), ParticleSet::resetGroups(), ParticleSet::setName(), ParticleSetPool::setSimulationCell(), OffloadSwitches::spo, and ParticleSet::update().

{
#if defined(MIXED_PRECISION)
  const double grad_precision  = 1.3e-4;
  const double ratio_precision = 2e-4;
#else
  const double grad_precision  = std::is_same<SPO_precision, float_tag>::value ? 1.3e-4 : 1e-8;
  const double ratio_precision = std::is_same<SPO_precision, float_tag>::value ? 2e-4 : 1e-5;
#endif
  Communicate* c = OHMMS::Controller;

  const DynamicCoordinateKind kind_selected =
      offload_switches.jas ? DynamicCoordinateKind::DC_POS_OFFLOAD : DynamicCoordinateKind::DC_POS;

  // diamondC_2x1x1
  ParticleSet::ParticleLayout lattice;
  lattice.R         = {6.7463223, 6.7463223, 0.0, 0.0, 3.37316115, 3.37316115, 3.37316115, 0.0, 3.37316115};
  lattice.BoxBConds = {1, 1, 1};
  lattice.reset();

  ParticleSetPool ptcl = ParticleSetPool(c);
  ptcl.setSimulationCell(lattice);
  auto ions_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell(), kind_selected);
  auto elec_uptr = std::make_unique<ParticleSet>(ptcl.getSimulationCell(), kind_selected);
  ParticleSet& ions_(*ions_uptr);
  ParticleSet& elec_(*elec_uptr);

  ions_.setName("ion");
  ptcl.addParticleSet(std::move(ions_uptr));
  ions_.create({4});
  ions_.R[0] = {0.0, 0.0, 0.0};
  ions_.R[1] = {1.68658058, 1.68658058, 1.68658058};
  ions_.R[2] = {3.37316115, 3.37316115, 0.0};
  ions_.R[3] = {5.05974173, 5.05974173, 1.68658058};
  ions_.update();


  elec_.setName("elec");
  ptcl.addParticleSet(std::move(elec_uptr));
  elec_.create({2, 2});
  elec_.R[0] = {0.0, 0.0, 0.0};
  elec_.R[1] = {0.0, 1.0, 1.0};
  elec_.R[2] = {1.0, 1.0, 0.0};
  elec_.R[3] = {1.0, 0.0, 1.0};

  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;

  const int ei_table_index = elec_.addTable(ions_);
  elec_.resetGroups();
  elec_.createSK(); // needed by AoS J2 for ChiesaKEcorrection

  // make a ParticleSet Clone
  ParticleSet elec_clone(elec_);

  //diamondC_1x1x1
  std::string spo_xml     = R"XML(<tmp> \
               <determinantset type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.5" precision="float" size="2" gpu="no"/> \
               </tmp>)XML";
  std::string spo_omp_xml = R"XML(<tmp> \
               <determinantset type="einspline" href="diamondC_2x1x1.pwscf.h5" tilematrix="2 0 0 0 1 0 0 0 1" twistnum="0" source="ion" meshfactor="1.5" precision="float" size="2" gpu="omptarget"/> \
               </tmp>)XML";
#ifndef MIXED_PRECISION
  if (std::is_same<SPO_precision, double_tag>::value)
  {
    spo_xml     = std::regex_replace(spo_xml, std::regex("float"), "double");
    spo_omp_xml = std::regex_replace(spo_omp_xml, std::regex("float"), "double");
  }
#endif
  Libxml2Document doc;
  bool okay = doc.parseFromString(offload_switches.spo ? spo_omp_xml : spo_xml);
  REQUIRE(okay);

  xmlNodePtr spo_root = doc.getRoot();
  xmlNodePtr ein1     = xmlFirstElementChild(spo_root);

  EinsplineSetBuilder einSet(elec_, ptcl.getPool(), c, ein1);
  auto spo = einSet.createSPOSetFromXML(ein1);
  REQUIRE(spo != nullptr);

  std::vector<std::unique_ptr<DiracDeterminantBase>> dets;
  auto det_up_ptr = std::make_unique<DiracDet>(spo->makeClone(), 0, 2, ndelay);
  auto det_up     = det_up_ptr.get();
  dets.push_back(std::move(det_up_ptr));
  dets.push_back(std::make_unique<DiracDet>(spo->makeClone(), 2, 4, ndelay));

  auto slater_det = std::make_unique<SlaterDet>(elec_, std::move(dets));

  RuntimeOptions runtime_options;
  TrialWaveFunction psi(runtime_options);
  psi.addComponent(std::move(slater_det));

  const char* jas_input = R"XML(<tmp>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
   <correlation size="10" speciesA="u" speciesB="u">
      <coefficients id="uu" type="Array"> 0.02904699284 -0.1004179 -0.1752703883 -0.2232576505 -0.2728029201 -0.3253286875 -0.3624525145 -0.3958223107 -0.4268582166 -0.4394531176</coefficients>
   </correlation>
</jastrow>
</tmp>)XML";

  const char* jas_omp_input = R"XML(<tmp>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="omptarget">
   <correlation size="10" speciesA="u" speciesB="u">
      <coefficients id="uu" type="Array"> 0.02904699284 -0.1004179 -0.1752703883 -0.2232576505 -0.2728029201 -0.3253286875 -0.3624525145 -0.3958223107 -0.4268582166 -0.4394531176</coefficients>
   </correlation>
</jastrow>
</tmp>)XML";

  Libxml2Document doc_jas;
  okay = doc.parseFromString(offload_switches.jas ? jas_omp_input : jas_input);
  REQUIRE(okay);

  xmlNodePtr jas_root = doc.getRoot();
  xmlNodePtr jas1     = xmlFirstElementChild(jas_root);

  RadialJastrowBuilder jb(c, elec_);
  psi.addComponent(jb.buildComponent(jas1));

  // initialize distance tables.
  elec_.update();
  double logpsi = psi.evaluateLog(elec_);

  app_log() << "debug before YYY logpsi " << std::setprecision(16) << psi.getLogPsi() << " " << psi.getPhase()
            << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(logpsi == Approx(-4.546410485374186));
#else
  CHECK(logpsi == Approx(-5.932711221043984));
#endif

  auto logpsi_cplx = psi.evaluateGL(elec_, false);
#if defined(QMC_COMPLEX)
  CHECK(std::real(logpsi_cplx) == Approx(-4.546410485374186));
#else
  CHECK(std::real(logpsi_cplx) == Approx(-5.932711221043984));
#endif

  logpsi_cplx = psi.evaluateGL(elec_, true);
#if defined(QMC_COMPLEX)
  CHECK(std::real(logpsi_cplx) == Approx(-4.546410485374186));
#else
  CHECK(std::real(logpsi_cplx) == Approx(-5.932711221043984));
#endif

  // make a TrialWaveFunction Clone
  std::unique_ptr<TrialWaveFunction> psi_clone(psi.makeClone(elec_clone));

  elec_clone.update();
  double logpsi_clone = psi_clone->evaluateLog(elec_clone);
#if defined(QMC_COMPLEX)
  CHECK(logpsi_clone == Approx(-4.546410485374186));
#else
  CHECK(logpsi_clone == Approx(-5.932711221043984));
#endif

  const int moved_elec_id = 0;

  using PosType   = QMCTraits::PosType;
  using RealType  = QMCTraits::RealType;
  using ValueType = QMCTraits::ValueType;
  PosType delta(0.1, 0.1, 0.2);

  elec_.makeMove(moved_elec_id, delta);

  ValueType r_all_val       = psi.calcRatio(elec_, moved_elec_id);
  ValueType r_fermionic_val = psi.calcRatio(elec_, moved_elec_id, TrialWaveFunction::ComputeType::FERMIONIC);
  ValueType r_bosonic_val   = psi.calcRatio(elec_, moved_elec_id, TrialWaveFunction::ComputeType::NONFERMIONIC);

  app_log() << "YYY r_all_val " << std::setprecision(16) << r_all_val << std::endl;
  app_log() << "YYY r_fermionic_val " << std::setprecision(16) << r_fermionic_val << std::endl;
  app_log() << "YYY r_bosonic_val " << std::setprecision(16) << r_bosonic_val << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(r_all_val == ComplexApprox(std::complex<RealType>(0.1248738460467855, 0)).epsilon(2e-5));
  CHECK(r_fermionic_val == ComplexApprox(std::complex<RealType>(0.1362181543980086, 0)).epsilon(2e-5));
#else
  CHECK(r_all_val == Approx(0.1248738460469678));
  CHECK(r_fermionic_val == ValueApprox(0.1362181543982075));
#endif
  CHECK(r_bosonic_val == ValueApprox(0.9167195562048454));

  psi.acceptMove(elec_, moved_elec_id);
  elec_.acceptMove(moved_elec_id);
  app_log() << "before YYY getLogPsi " << std::setprecision(16) << psi.getLogPsi() << " " << psi.getPhase()
            << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(psi.getLogPsi() == Approx(-6.626861768296886).epsilon(5e-5));
#else
  CHECK(psi.getLogPsi() == Approx(-8.013162503965223));
#endif

  elec_.update(true);
  psi.evaluateLog(elec_);
#if defined(QMC_COMPLEX)
  CHECK(psi.getLogPsi() == Approx(-6.626861768296886).epsilon(5e-5));
#else
  CHECK(psi.getLogPsi() == Approx(-8.013162503965223));
#endif

  // testing batched interfaces
  ResourceCollection pset_res("test_pset_res");
  ResourceCollection twf_res("test_twf_res");

  elec_.createResource(pset_res);
  psi.createResource(twf_res);

  // testing batched interfaces
  RefVectorWithLeader<ParticleSet> p_ref_list(elec_, {elec_, elec_clone});
  RefVectorWithLeader<TrialWaveFunction> wf_ref_list(psi, {psi, *psi_clone});

  ResourceCollectionTeamLock<ParticleSet> mw_pset_lock(pset_res, p_ref_list);
  ResourceCollectionTeamLock<TrialWaveFunction> mw_twf_lock(twf_res, wf_ref_list);

  ParticleSet::mw_update(p_ref_list);
  TrialWaveFunction::mw_evaluateLog(wf_ref_list, p_ref_list);
  app_log() << "before YYY [0] getLogPsi getPhase " << std::setprecision(16) << wf_ref_list[0].getLogPsi() << " "
            << wf_ref_list[0].getPhase() << std::endl;
  app_log() << "before YYY [1] getLogPsi getPhase " << std::setprecision(16) << wf_ref_list[1].getLogPsi() << " "
            << wf_ref_list[1].getPhase() << std::endl;
#if defined(QMC_COMPLEX)
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-6.626861768296848, -3.141586279082042)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-4.546410485374186, -3.141586279080522)));
#else
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-8.013162503965042, 6.283185307179586)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-5.932711221043984, 6.283185307179586)));
#endif

  TWFGrads<CoordsType::POS> grad_old(2);

  grad_old.grads_positions[0] = wf_ref_list[0].evalGrad(p_ref_list[0], moved_elec_id);
  grad_old.grads_positions[1] = wf_ref_list[1].evalGrad(p_ref_list[1], moved_elec_id);

  app_log() << "evalGrad " << std::setprecision(14) << grad_old.grads_positions[0][0] << " "
            << grad_old.grads_positions[0][1] << " " << grad_old.grads_positions[0][2] << " "
            << grad_old.grads_positions[1][0] << " " << grad_old.grads_positions[1][1] << " "
            << grad_old.grads_positions[1][2] << std::endl;

  TrialWaveFunction::mw_evalGrad(wf_ref_list, p_ref_list, moved_elec_id, grad_old);

#if defined(QMC_COMPLEX)
  CHECK(grad_old.grads_positions[0][0] ==
        ComplexApprox(ValueType(713.71203320653, 0.020838031926441)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[0][1] ==
        ComplexApprox(ValueType(713.71203320654, 0.020838031928415)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[0][2] ==
        ComplexApprox(ValueType(-768.42842826889, -0.020838032018344)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][0] ==
        ComplexApprox(ValueType(118.02653358655, -0.0022419843505538)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][1] ==
        ComplexApprox(ValueType(118.02653358655, -0.0022419843498631)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][2] ==
        ComplexApprox(ValueType(-118.46325895634, 0.0022419843493758)).epsilon(grad_precision));
#else
  CHECK(grad_old.grads_positions[0][0] == Approx(713.69119517454).epsilon(2. * grad_precision));
  CHECK(grad_old.grads_positions[0][1] == Approx(713.69119517455).epsilon(2. * grad_precision));
  CHECK(grad_old.grads_positions[0][2] == Approx(-768.40759023681).epsilon(2. * grad_precision));
  CHECK(grad_old.grads_positions[1][0] == Approx(118.0287755709).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][1] == Approx(118.0287755709).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][2] == Approx(-118.46550094069).epsilon(grad_precision));
#endif
  PosType delta_sign_changed(0.1, 0.1, -0.2);
  std::vector<PosType> displs{delta_sign_changed, delta_sign_changed};
  ParticleSet::mw_makeMove(p_ref_list, moved_elec_id, displs);

  if (kind_selected != DynamicCoordinateKind::DC_POS_OFFLOAD)
  {
    ValueType r_0 = wf_ref_list[0].calcRatio(p_ref_list[0], moved_elec_id);
    GradType grad_temp;
    ValueType r_1 = wf_ref_list[1].calcRatioGrad(p_ref_list[1], moved_elec_id, grad_temp);
    app_log() << "calcRatio calcRatioGrad " << std::setprecision(14) << r_0 << " " << r_1 << " " << grad_temp[0] << " "
              << grad_temp[1] << " " << grad_temp[2] << std::endl;
#if defined(QMC_COMPLEX)
    CHECK(r_0 == ComplexApprox(ValueType(253.71869245791, -0.00034808849808193)).epsilon(1e-4));
    CHECK(r_1 == ComplexApprox(ValueType(36.915636007059, -6.4240180082292e-05)).epsilon(1e-5));
    CHECK(grad_temp[0] == ComplexApprox(ValueType(1.4567170375539, 0.00027263382943948)));
    CHECK(grad_temp[1] == ComplexApprox(ValueType(1.4567170375539, 0.00027263382945093)));
    CHECK(grad_temp[2] == ComplexApprox(ValueType(-1.2930978490431, -0.00027378452214318)));
#else
    CHECK(r_0 == Approx(253.71904054638).epsilon(2e-4));
    CHECK(r_1 == Approx(36.915700247239));
    CHECK(grad_temp[0] == Approx(1.4564444046733));
    CHECK(grad_temp[1] == Approx(1.4564444046734));
    CHECK(grad_temp[2] == Approx(-1.2928240654738));
#endif
  }

  PosType delta_zero(0, 0, 0);
  displs = {delta_zero, delta};
  ParticleSet::mw_makeMove(p_ref_list, moved_elec_id, displs);

  std::vector<PsiValue> ratios(2);
  TrialWaveFunction::mw_calcRatio(wf_ref_list, p_ref_list, moved_elec_id, ratios);
  app_log() << "mixed move calcRatio " << std::setprecision(14) << ratios[0] << " " << ratios[1] << std::endl;

#if defined(QMC_COMPLEX)
  CHECK(ratios[0] == ComplexApprox(PsiValue(1, 0)).epsilon(5e-4));
  CHECK(ratios[1] == ComplexApprox(PsiValue(0.12487384604679, 0)).epsilon(5e-5));
#else
  CHECK(ratios[0] == Approx(1).epsilon(5e-5));
#if defined(MIXED_PRECISION)
  CHECK(ratios[1] == Approx(0.12487384604697).epsilon(5e-5));
#else
  CHECK(ratios[1] == Approx(0.12487384604697));
#endif
#endif

  std::fill(ratios.begin(), ratios.end(), 0);
  TWFGrads<CoordsType::POS> grad_new(2);

  if (kind_selected != DynamicCoordinateKind::DC_POS_OFFLOAD)
  {
    ratios[0] = wf_ref_list[0].calcRatioGrad(p_ref_list[0], moved_elec_id, grad_new.grads_positions[0]);
    ratios[1] = wf_ref_list[1].calcRatioGrad(p_ref_list[1], moved_elec_id, grad_new.grads_positions[1]);

    app_log() << "calcRatioGrad " << std::setprecision(14) << ratios[0] << " " << ratios[1] << std::endl
              << grad_new.grads_positions[0][0] << " " << grad_new.grads_positions[0][1] << " "
              << grad_new.grads_positions[0][2] << " " << grad_new.grads_positions[1][0] << " "
              << grad_new.grads_positions[1][1] << " " << grad_new.grads_positions[1][2] << std::endl;
  }
  //Temporary as switch to std::reference_wrapper proceeds
  // testing batched interfaces
  TrialWaveFunction::mw_calcRatioGrad(wf_ref_list, p_ref_list, moved_elec_id, ratios, grad_new);
  app_log() << "flex_calcRatioGrad " << std::setprecision(14) << ratios[0] << " " << ratios[1] << std::endl
            << grad_new.grads_positions[0][0] << " " << grad_new.grads_positions[0][1] << " "
            << grad_new.grads_positions[0][2] << " " << grad_new.grads_positions[1][0] << " "
            << grad_new.grads_positions[1][1] << " " << grad_new.grads_positions[1][2] << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(ratios[0] == ComplexApprox(ValueType(1, 0)).epsilon(5e-5));
  CHECK(grad_new.grads_positions[0][0] ==
        ComplexApprox(ValueType(713.71203320653, 0.020838031942702)).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[0][1] ==
        ComplexApprox(ValueType(713.71203320654, 0.020838031944677)).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[0][2] ==
        ComplexApprox(ValueType(-768.42842826889, -0.020838032035842)).epsilon(grad_precision));
  CHECK(ratios[1] == ComplexApprox(ValueType(0.12487384604679, 0)).epsilon(5e-5));
  CHECK(grad_new.grads_positions[1][0] ==
        ComplexApprox(ValueType(713.71203320656, 0.020838031892613)).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[1][1] ==
        ComplexApprox(ValueType(713.71203320657, 0.020838031894628)).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[1][2] ==
        ComplexApprox(ValueType(-768.42842826892, -0.020838031981896)).epsilon(grad_precision));
#else
  CHECK(ratios[0] == Approx(1).epsilon(5e-5));
  CHECK(grad_new.grads_positions[0][0] == Approx(713.69119517463).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[0][1] == Approx(713.69119517463).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[0][2] == Approx(-768.40759023689).epsilon(grad_precision));
  CHECK(ratios[1] == Approx(0.12487384604697).epsilon(5e-5));
  CHECK(grad_new.grads_positions[1][0] == Approx(713.69119517467).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[1][1] == Approx(713.69119517468).epsilon(grad_precision));
  CHECK(grad_new.grads_positions[1][2] == Approx(-768.40759023695).epsilon(grad_precision));
#endif

  std::vector<bool> isAccepted(2, true);
  TrialWaveFunction::mw_accept_rejectMove(wf_ref_list, p_ref_list, moved_elec_id, isAccepted, true);
  app_log() << "flex_acceptMove WF_list[0] getLogPsi getPhase " << std::setprecision(16) << wf_ref_list[0].getLogPsi()
            << " " << wf_ref_list[0].getPhase() << std::endl;
  app_log() << "flex_acceptMove WF_list[1] getLogPsi getPhase " << std::setprecision(16) << wf_ref_list[1].getLogPsi()
            << " " << wf_ref_list[1].getPhase() << std::endl;
#if defined(QMC_COMPLEX)
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-6.626861768296848, -3.141586279082065)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-6.626861768296886, -3.141586279081995)));
#else
  REQUIRE(std::complex<RealType>(wf_ref_list[0].getLogPsi(), wf_ref_list[0].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-8.013162503965155, 6.283185307179586)));
  REQUIRE(std::complex<RealType>(wf_ref_list[1].getLogPsi(), wf_ref_list[1].getPhase()) ==
          LogComplexApprox(std::complex<RealType>(-8.013162503965223, 6.283185307179586)));
#endif

  ParticleSet::mw_accept_rejectMove(p_ref_list, moved_elec_id, isAccepted, true);

  const int moved_elec_id_next = 1;
  TrialWaveFunction::mw_evalGrad(wf_ref_list, p_ref_list, moved_elec_id_next, grad_old);
  app_log() << "evalGrad next electron " << std::setprecision(14) << grad_old.grads_positions[0][0] << " "
            << grad_old.grads_positions[0][1] << " " << grad_old.grads_positions[0][2] << " "
            << grad_old.grads_positions[1][0] << " " << grad_old.grads_positions[1][1] << " "
            << grad_old.grads_positions[1][2] << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(grad_old.grads_positions[0][0] ==
        ComplexApprox(ValueType(-114.82740072726, -7.605305979232e-05)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[0][1] ==
        ComplexApprox(ValueType(-93.980772428401, -7.605302517238e-05)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[0][2] ==
        ComplexApprox(ValueType(64.050803536571, 7.6052975324197e-05)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][0] ==
        ComplexApprox(ValueType(-114.82740072726, -7.605305979232e-05)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][1] ==
        ComplexApprox(ValueType(-93.980772428401, -7.605302517238e-05)).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][2] ==
        ComplexApprox(ValueType(64.050803536571, 7.6052975324197e-05)).epsilon(grad_precision));
#else
  CHECK(grad_old.grads_positions[0][0] == Approx(-114.82732467419).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[0][1] == Approx(-93.98069637537).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[0][2] == Approx(64.050727483593).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][0] == Approx(-114.82732467419).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][1] == Approx(-93.98069637537).epsilon(grad_precision));
  CHECK(grad_old.grads_positions[1][2] == Approx(64.050727483593).epsilon(grad_precision));
#endif

  std::vector<PosType> displ(2);
  displ[0] = displ[1] = {0.1, 0.2, 0.3};

  ParticleSet::mw_makeMove(p_ref_list, moved_elec_id_next, displ);
  TrialWaveFunction::mw_calcRatioGrad(wf_ref_list, p_ref_list, moved_elec_id_next, ratios, grad_new);
  app_log() << "ratioGrad next electron " << std::setprecision(14) << grad_new.grads_positions[0][0] << " "
            << grad_new.grads_positions[0][1] << " " << grad_new.grads_positions[0][2] << " "
            << grad_new.grads_positions[1][0] << " " << grad_new.grads_positions[1][1] << " "
            << grad_new.grads_positions[1][2] << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(grad_new.grads_positions[0][0] ==
        ComplexApprox(ValueType(9.6073058494562, -1.4375146770852e-05)).epsilon(8e-5));
  CHECK(grad_new.grads_positions[0][1] ==
        ComplexApprox(ValueType(6.3111018321898, -1.4375146510386e-05)).epsilon(8e-5));
  CHECK(grad_new.grads_positions[0][2] ==
        ComplexApprox(ValueType(-3.2027658046121, 1.4375146020225e-05)).epsilon(8e-5));
  CHECK(grad_new.grads_positions[1][0] ==
        ComplexApprox(ValueType(9.6073058494562, -1.4375146770852e-05)).epsilon(8e-5));
  CHECK(grad_new.grads_positions[1][1] ==
        ComplexApprox(ValueType(6.3111018321898, -1.4375146510386e-05)).epsilon(8e-5));
  CHECK(grad_new.grads_positions[1][2] ==
        ComplexApprox(ValueType(-3.2027658046121, 1.4375146020225e-05)).epsilon(8e-5));
#else
  CHECK(grad_new.grads_positions[0][0] == Approx(9.607320224603).epsilon(1e-4));
  CHECK(grad_new.grads_positions[0][1] == Approx(6.3111162073363).epsilon(1e-4));
  CHECK(grad_new.grads_positions[0][2] == Approx(-3.2027801797581).epsilon(1e-4));
  CHECK(grad_new.grads_positions[1][0] == Approx(9.607320224603).epsilon(1e-4));
  CHECK(grad_new.grads_positions[1][1] == Approx(6.3111162073363).epsilon(1e-4));
  CHECK(grad_new.grads_positions[1][2] == Approx(-3.2027801797581).epsilon(1e-4));
#endif

  isAccepted[0] = true;
  isAccepted[1] = false;
  TrialWaveFunction::mw_accept_rejectMove(wf_ref_list, p_ref_list, moved_elec_id_next, isAccepted, true);
  ParticleSet::mw_accept_rejectMove(p_ref_list, moved_elec_id_next, isAccepted, true);

  TrialWaveFunction::mw_completeUpdates(wf_ref_list);
  TrialWaveFunction::mw_evaluateGL(wf_ref_list, p_ref_list, false);
#ifndef NDEBUG
  app_log() << "invMat next electron " << std::setprecision(14) << det_up->getPsiMinv()[0][0] << " "
            << det_up->getPsiMinv()[0][1] << " " << det_up->getPsiMinv()[1][0] << " " << det_up->getPsiMinv()[1][1]
            << " " << std::endl;
#if defined(QMC_COMPLEX)
  CHECK(det_up->getPsiMinv()[0][0] == ComplexApprox(ValueType(38.503358805635, -38.503358805645)).epsilon(1e-4));
  CHECK(det_up->getPsiMinv()[0][1] == ComplexApprox(ValueType(-31.465077529568, 31.465077529576)).epsilon(1e-4));
  CHECK(det_up->getPsiMinv()[1][0] == ComplexApprox(ValueType(-27.188228530061, 27.188228530068)).epsilon(1e-4));
  CHECK(det_up->getPsiMinv()[1][1] == ComplexApprox(ValueType(22.759962501254, -22.75996250126)).epsilon(1e-4));
#else
  CHECK(det_up->getPsiMinv()[0][0] == Approx(77.0067176113).epsilon(1e-4));
  CHECK(det_up->getPsiMinv()[0][1] == Approx(-62.9301550592).epsilon(1e-4));
  CHECK(det_up->getPsiMinv()[1][0] == Approx(-54.376457060136).epsilon(1e-4));
  CHECK(det_up->getPsiMinv()[1][1] == Approx(45.51992500251).epsilon(1e-4));
#endif
#endif // NDEBUG
  std::vector<LogValue> log_values(wf_ref_list.size());
  TrialWaveFunction::mw_evaluateGL(wf_ref_list, p_ref_list, false);
  for (int iw = 0; iw < log_values.size(); iw++)
    log_values[iw] = {wf_ref_list[iw].getLogPsi(), wf_ref_list[iw].getPhase()};
#if defined(QMC_COMPLEX)
  CHECK(LogComplexApprox(log_values[0]) == LogValue{-4.1148130068943, -6.2831779860047});
  CHECK(LogComplexApprox(log_values[1]) == LogValue{-6.6269077659586, -3.1416312090662});
#else
  CHECK(LogComplexApprox(log_values[0]) == LogValue{-5.5011162672993, 9.4247779607694});
  CHECK(LogComplexApprox(log_values[1]) == LogValue{-8.0131646238354, 6.2831853071796});
#endif

  // This test has 4 electrons but only 2 particle moves are attempted.
  // Force update of all distance tables before mw_evaluateGL with recompute
  // needed as the above ParticleSet::mw_accept_rejectMove calls are in forward mode.
  ParticleSet::mw_update(p_ref_list);
  TrialWaveFunction::mw_evaluateGL(wf_ref_list, p_ref_list, true);
  for (int iw = 0; iw < log_values.size(); iw++)
    CHECK(LogComplexApprox(log_values[iw]) == LogValue{wf_ref_list[iw].getLogPsi(), wf_ref_list[iw].getPhase()});

  // test NLPP related APIs
  const int nknot = 3;
  VirtualParticleSet vp(elec_, nknot), vp_clone(elec_clone, nknot);
  RefVectorWithLeader<VirtualParticleSet> vp_list(vp, {vp, vp_clone});
  ResourceCollection vp_res("test_vp_res");
  vp.createResource(vp_res);
  ResourceCollectionTeamLock<VirtualParticleSet> mw_vp_lock(vp_res, vp_list);

  const auto& ei_table1 = elec_.getDistTableAB(ei_table_index);
  // make virtual move of elec 0, reference ion 1
  NLPPJob<RealType> job1(1, 0, ei_table1.getDistances()[0][1], -ei_table1.getDisplacements()[0][1]);
  const auto& ei_table2 = elec_clone.getDistTableAB(ei_table_index);
  // make virtual move of elec 1, reference ion 3
  NLPPJob<RealType> job2(3, 1, ei_table2.getDistances()[1][3], -ei_table2.getDisplacements()[1][3]);

  std::vector<PosType> deltaV1{{0.1, 0.2, 0.3}, {0.1, 0.3, 0.2}, {0.2, 0.1, 0.3}};
  std::vector<PosType> deltaV2{{0.02, 0.01, 0.03}, {0.02, 0.03, 0.01}, {0.03, 0.01, 0.02}};

  VirtualParticleSet::mw_makeMoves(vp_list, p_ref_list, {deltaV1, deltaV2}, {job1, job2}, false);

  std::vector<ValueType> nlpp1_ratios(nknot), nlpp2_ratios(nknot);
  TrialWaveFunction::mw_evaluateRatios(wf_ref_list, RefVectorWithLeader<const VirtualParticleSet>(vp, {vp, vp_clone}),
                                       {nlpp1_ratios, nlpp2_ratios});

  CHECK(ValueApprox(nlpp1_ratios[0]).epsilon(ratio_precision) == ValueType(2.4229926733));
  CHECK(ValueApprox(nlpp1_ratios[1]).epsilon(ratio_precision) == ValueType(-3.2054654296));
  CHECK(ValueApprox(nlpp1_ratios[2]).epsilon(ratio_precision) == ValueType(2.3982171406));
  CHECK(ValueApprox(nlpp2_ratios[0]).epsilon(ratio_precision) == ValueType(-0.3505144708));
  CHECK(ValueApprox(nlpp2_ratios[1]).epsilon(ratio_precision) == ValueType(-3.350712448));
  CHECK(ValueApprox(nlpp2_ratios[2]).epsilon(ratio_precision) == ValueType(-2.0885822923));
}

trace() [1/4]

T qmcplusplus::trace

(

const SymTensor< T, D > &

rhs

)

Definition at line 321 of file SymTensor.h.

{
  T result = 0.0;
  for (int i = 0; i < D; i++)
    result += rhs(i, i);
  return result;
}

trace() [2/4]

T qmcplusplus::trace ( const Tensor< T, D > &  rhs )

inline

trace

Parameters

rhs

a tensor

Definition at line 326 of file Tensor.h.

{
  T result = 0.0;
  for (int i = 0; i < D; i++)
    result += rhs(i, i);
  return result;
}

trace() [3/4]

T1 qmcplusplus::trace ( const Tensor< T1, D > &  a, const Tensor< T2, D > &  b  )

inline

Tr(a*b), .

Definition at line 349 of file Tensor.h.

{
  T1 result = 0.0;
  for (int i = 0; i < D; i++)
    for (int j = 0; j < D; j++)
      result += a(i, j) * b(j, i);
  return result;
}

trace() [4/4]

T qmcplusplus::trace

(

const AntiSymTensor< T, D > &

)

Definition at line 468 of file AntiSymTensor.h.

Referenced by CountingGaussian::evaluate(), CountingGaussian::evaluate_print(), and CountingGaussian::evaluateLog().

{
  return T(0.0);
}

traceAtB() [1/2]

T qmcplusplus::traceAtB ( const Tensor< T, D > &  a, const Tensor< T, D > &  b  )

inline

Tr(a^t *b), .

Definition at line 361 of file Tensor.h.

Referenced by DiracDeterminantWithBackflow::dummyEvalLi(), DiracDeterminantWithBackflow::evaluateDerivatives(), and DiracDeterminantWithBackflow::evaluateLog().

{
  T result = 0.0;
  for (int i = 0; i < D * D; i++)
    result += a(i) * b(i);
  return result;
}

traceAtB() [2/2]

BinaryReturn<T1, T2, OpMultiply>::Type_t qmcplusplus::traceAtB ( const Tensor< T1, D > &  a, const Tensor< T2, D > &  b  )

inline

Tr(a^t *b), .

Definition at line 372 of file Tensor.h.

{
  using T  = typename BinaryReturn<T1, T2, OpMultiply>::Type_t;
  T result = 0.0;
  for (int i = 0; i < D * D; i++)
    result += a(i) * b(i);
  return result;
}

TraceSample_comp()

bool qmcplusplus::TraceSample_comp	(	TraceSample< T > *	left,
		TraceSample< T > *	right
	)

Definition at line 744 of file TraceManager.h.

References TraceSample< T >::data_size.

{
  return left->data_size < right->data_size;
}

transpose() [1/3]

SymTensor<T, D> qmcplusplus::transpose

(

const SymTensor< T, D > &

rhs

)

Definition at line 330 of file SymTensor.h.

{
  return rhs;
}

transpose() [2/3]

Tensor<T, D> qmcplusplus::transpose ( const Tensor< T, D > &  rhs )

inline

transpose a tensor

Definition at line 337 of file Tensor.h.

{
  Tensor<T, D> result; // = Tensor<T,D>::DontInitialize();
  for (int j = 0; j < D; j++)
    for (int i = 0; i < D; i++)
      result(i, j) = rhs(j, i);
  return result;
}

transpose() [3/3]

AntiSymTensor<T, D> qmcplusplus::transpose

(

const AntiSymTensor< T, D > &

rhs

)

Definition at line 474 of file AntiSymTensor.h.

Referenced by BsplineReader::check_twists(), SplineR2R< ST >::create_spline(), DiracDeterminantWithBackflow::dummyEvalLi(), DiracDeterminantWithBackflow::evaluateDerivatives(), DiracDeterminantWithBackflow::evaluateLog(), qmcplusplus::ewaldref::ewaldSum(), qmcplusplus::ewaldref::madelungSum(), CrystalLattice< ST, 3 >::reset(), and EinsplineSetBuilder::set_metadata().

{
  return -rhs;
}

TrialWaveFunction::mw_calcRatioGrad< CoordsType::POS >()

template void qmcplusplus::TrialWaveFunction::mw_calcRatioGrad< CoordsType::POS >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		TWFGrads< CoordsType::POS > &	grads
	)

TrialWaveFunction::mw_calcRatioGrad< CoordsType::POS_SPIN >()

template void qmcplusplus::TrialWaveFunction::mw_calcRatioGrad< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		TWFGrads< CoordsType::POS_SPIN > &	grads
	)

TrialWaveFunction::mw_evalGrad< CoordsType::POS >()

template void qmcplusplus::TrialWaveFunction::mw_evalGrad< CoordsType::POS >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		TWFGrads< CoordsType::POS > &	grads
	)

TrialWaveFunction::mw_evalGrad< CoordsType::POS_SPIN >()

template void qmcplusplus::TrialWaveFunction::mw_evalGrad< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		TWFGrads< CoordsType::POS_SPIN > &	grads
	)

TWFdispatcher::flex_calcRatioGrad< CoordsType::POS >()

template void qmcplusplus::TWFdispatcher::flex_calcRatioGrad< CoordsType::POS >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		TWFGrads< CoordsType::POS > &	grads
	)		const

TWFdispatcher::flex_calcRatioGrad< CoordsType::POS_SPIN >()

template void qmcplusplus::TWFdispatcher::flex_calcRatioGrad< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		TWFGrads< CoordsType::POS_SPIN > &	grads
	)		const

TWFdispatcher::flex_evalGrad< CoordsType::POS >()

template void qmcplusplus::TWFdispatcher::flex_evalGrad< CoordsType::POS >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		TWFGrads< CoordsType::POS > &	grads
	)		const

TWFdispatcher::flex_evalGrad< CoordsType::POS_SPIN >()

template void qmcplusplus::TWFdispatcher::flex_evalGrad< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		TWFGrads< CoordsType::POS_SPIN > &	grads
	)		const

unpack4fftw()

void qmcplusplus::unpack4fftw ( const Vector< std::complex< T >> &  cG, const std::vector< TinyVector< int, 3 >> &  gvecs, const TinyVector< int, 3 > &  maxg, Array< std::complex< T >, 3 > &  fftbox  )

inline

unpack packed cG to fftbox

Parameters

cG	packed vector
gvecs	g-coordinate for cG[i]
maxg	fft grid
fftbox	unpacked data to be transformed

Definition at line 34 of file einspline_helper.hpp.

References lower_bound(), and upper_bound().

Referenced by OneSplineOrbData::fft_spline().

{
  fftbox                   = std::complex<T>();
  const int upper_bound[3] = {(maxg[0] - 1) / 2, (maxg[1] - 1) / 2, (maxg[2] - 1) / 2};
  const int lower_bound[3] = {upper_bound[0] - maxg[0] + 1, upper_bound[1] - maxg[1] + 1, upper_bound[2] - maxg[2] + 1};
  //only coefficient indices between [lower_bound,upper_bound] are taken for FFT.
  //this is rather unsafe
  //#pragma omp parallel for
  for (int iG = 0; iG < cG.size(); iG++)
  {
    if (gvecs[iG][0] > upper_bound[0] || gvecs[iG][0] < lower_bound[0] || gvecs[iG][1] > upper_bound[1] ||
        gvecs[iG][1] < lower_bound[1] || gvecs[iG][2] > upper_bound[2] || gvecs[iG][2] < lower_bound[2])
    {
      //std::cout << "Warning: cG out of bound "
      //          << "x " << gvecs[iG][0]    << " y " << gvecs[iG][1]    << " z " << gvecs[iG][2] << std::endl
      //          << "xu " << upper_bound[0] << " yu " << upper_bound[1] << " zu " << upper_bound[2] << std::endl
      //          << "xd " << lower_bound[0] << " yd " << lower_bound[1] << " zd " << lower_bound[2] << std::endl;
      continue;
    }
    fftbox((gvecs[iG][0] + maxg[0]) % maxg[0], (gvecs[iG][1] + maxg[1]) % maxg[1], (gvecs[iG][2] + maxg[2]) % maxg[2]) =
        cG[iG];
  }
}

upper_bound()

TinyVector<T, 3> qmcplusplus::upper_bound ( const TinyVector< T, 3 > &  a, const TinyVector< T, 3 > &  b  )

inline

helper function to determine the upper bound of a domain (need to move up)

Definition at line 208 of file InitMolecularSystem.cpp.

Referenced by HEGGrid< T >::getShellIndex(), InitMolecularSystem::initWithVolume(), and unpack4fftw().

{
  return TinyVector<T, 3>(std::max(a[0], b[0]), std::max(a[1], b[1]), std::max(a[2], b[2]));
}

v_m_v()

T qmcplusplus::v_m_v	(	T	h00,
		T	h01,
		T	h02,
		T	h11,
		T	h12,
		T	h22,
		T	g1x,
		T	g1y,
		T	g1z,
		T	g2x,
		T	g2y,
		T	g2z
	)

compute vector[3]^T x matrix[3][3] x vector[3]

Definition at line 54 of file contraction_helper.hpp.

Referenced by SplineC2R< ST >::assign_vgh(), SplineR2R< ST >::assign_vgh(), SplineC2C< ST >::assign_vgh(), SplineC2COMPTarget< ST >::assign_vgh(), SplineC2ROMPTarget< ST >::assign_vgh(), SplineC2R< ST >::assign_vghgh(), SplineR2R< ST >::assign_vghgh(), SplineC2C< ST >::assign_vghgh(), SplineC2COMPTarget< ST >::assign_vghgh(), and SplineC2ROMPTarget< ST >::assign_vghgh().

{
  return g1x * g2x * h00 + g1x * g2y * h01 + g1x * g2z * h02 + g1y * g2x * h01 + g1y * g2y * h11 + g1y * g2z * h12 +
      g1z * g2x * h02 + g1z * g2y * h12 + g1z * g2z * h22;
}

VMCBatched::advanceWalkers< CoordsType::POS >()

template void qmcplusplus::VMCBatched::advanceWalkers< CoordsType::POS >	(	const StateForThread &	sft,
		Crowd &	crowd,
		QMCDriverNew::DriverTimers &	timers,
		ContextForSteps &	step_context,
		bool	recompute,
		bool	accumulate_this_step
	)

VMCBatched::advanceWalkers< CoordsType::POS_SPIN >()

template void qmcplusplus::VMCBatched::advanceWalkers< CoordsType::POS_SPIN >	(	const StateForThread &	sft,
		Crowd &	crowd,
		QMCDriverNew::DriverTimers &	timers,
		ContextForSteps &	step_context,
		bool	recompute,
		bool	accumulate_this_step
	)

WaveFunctionComponent::mw_evalGrad< CoordsType::POS >()

template void qmcplusplus::WaveFunctionComponent::mw_evalGrad< CoordsType::POS >	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		TWFGrads< CoordsType::POS > &	grad_now
	)		const

WaveFunctionComponent::mw_evalGrad< CoordsType::POS_SPIN >()

template void qmcplusplus::WaveFunctionComponent::mw_evalGrad< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		TWFGrads< CoordsType::POS_SPIN > &	grad_now
	)		const

WaveFunctionComponent::mw_ratioGrad< CoordsType::POS >()

template void qmcplusplus::WaveFunctionComponent::mw_ratioGrad< CoordsType::POS >	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		TWFGrads< CoordsType::POS > &	grad_new
	)		const

WaveFunctionComponent::mw_ratioGrad< CoordsType::POS_SPIN >()

template void qmcplusplus::WaveFunctionComponent::mw_ratioGrad< CoordsType::POS_SPIN >	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		TWFGrads< CoordsType::POS_SPIN > &	grad_new
	)		const

where() [1/4]

MakeReturn<TrinaryNode<FnWhere, typename CreateLeaf<Matrix<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t, typename CreateLeaf<T3>::Leaf_t> >::Expression_t qmcplusplus::where ( const Matrix< T1, C1 > &  c, const T2 &  t, const T3 &  f  )

inline

Definition at line 454 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef TrinaryNode<FnWhere, typename CreateLeaf<Matrix<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t,
                      typename CreateLeaf<T3>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<Matrix<T1, C1>>::make(c), CreateLeaf<T2>::make(t), CreateLeaf<T3>::make(f)));
}

where() [2/4]

MakeReturn<TrinaryNode<FnWhere, typename CreateLeaf<ParticleAttrib<T1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t, typename CreateLeaf<T3>::Leaf_t> >::Expression_t qmcplusplus::where ( const ParticleAttrib< T1 > &  c, const T2 &  t, const T3 &  f  )

inline

Definition at line 487 of file ParticleAttrib.cpp.

References MakeReturn< T >::make().

{
  typedef TrinaryNode<FnWhere, typename CreateLeaf<ParticleAttrib<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t,
                      typename CreateLeaf<T3>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<ParticleAttrib<T1>>::make(c), CreateLeaf<T2>::make(t), CreateLeaf<T3>::make(f)));
}

where() [3/4]

MakeReturn< TrinaryNode< FnWhere, typename CreateLeaf< Expression< T1 > >::Leaf_t, typename CreateLeaf< T2 >::Leaf_t, typename CreateLeaf< T3 >::Leaf_t > >::Expression_t where ( const Expression< T1 > &  c, const T2 &  t, const T3 &  f  )

inline

Definition at line 725 of file OhmmsMatrixOperators.h.

References MakeReturn< T >::make().

{
  typedef TrinaryNode<FnWhere, typename CreateLeaf<Expression<T1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t,
                      typename CreateLeaf<T3>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<Expression<T1>>::make(c), CreateLeaf<T2>::make(t), CreateLeaf<T3>::make(f)));
}

where() [4/4]

MakeReturn<TrinaryNode<FnWhere, typename CreateLeaf<Vector<T1, C1> >::Leaf_t, typename CreateLeaf<T2>::Leaf_t, typename CreateLeaf<T3>::Leaf_t> >::Expression_t qmcplusplus::where ( const Vector< T1, C1 > &  c, const T2 &  t, const T3 &  f  )

inline

Definition at line 1367 of file OhmmsVectorOperators.h.

References MakeReturn< T >::make().

{
  typedef TrinaryNode<FnWhere, typename CreateLeaf<Vector<T1, C1>>::Leaf_t, typename CreateLeaf<T2>::Leaf_t,
                      typename CreateLeaf<T3>::Leaf_t>
      Tree_t;
  return MakeReturn<Tree_t>::make(
      Tree_t(CreateLeaf<Vector<T1, C1>>::make(c), CreateLeaf<T2>::make(t), CreateLeaf<T3>::make(f)));
}

whitespace()

bool qmcplusplus::whitespace ( char  c )

inline

Definition at line 54 of file string_utils.h.

Referenced by split().

{ return (c == ' ' || c == '\n' || c == '\t'); }

wrapAroundBox()

void qmcplusplus::wrapAroundBox	(	const PL &	lat,
		const PV &	pin,
		PV &	pout
	)

Definition at line 78 of file ParticleUtility.h.

{
  if (pin.InUnit)
  {
    if (pout.InUnit)
    {
      for (int i = 0; i < pin.size(); i++)
      {
        pout[i] = lat.BConds.wrap(pin[i]); //unit -> unit
      }
    }
    else
    {
      for (int i = 0; i < pin.size(); i++)
        pout[i] = lat.toCart(lat.BConds.wrap(pin[i])); //unit -> cart
    }
  }
  else
  {
    if (pout.InUnit)
    {
      for (int i = 0; i < pin.size(); i++)
        pout[i] = lat.BConds.wrap(lat.toUnit(pin[i])); //cart -> unit
    }
    else
    {
      for (int i = 0; i < pin.size(); i++)
        pout[i] = lat.toCart(lat.BConds.wrap(lat.toUnit(pin[i]))); //cart -> cart
    }
  }
}

X2alpha()

void X2alpha	(	const TinyVector< ValueType, 5 > &	X,
		RealType	Rc,
		TinyVector< ValueType, 5 > &	alpha
	)

Convert constraints to polynomial parameters.

Parameters

X	input from evalX
Rc	cutoff radius
alpha	output the polynomial parameters for the correction

Definition at line 348 of file CuspCorrectionConstruction.cpp.

Referenced by evaluateForPhi0Body().

{
  RealType RcInv = 1.0 / Rc, RcInv2 = RcInv * RcInv;
  alpha[0] = X[4];
  alpha[1] = X[3];
  alpha[2] = 6.0 * X[0] * RcInv2 - 3.0 * X[1] * RcInv + X[2] * 0.5 - 3.0 * X[3] * RcInv - 6.0 * X[4] * RcInv2 -
      0.5 * X[1] * X[1];
  alpha[3] = -8.0 * X[0] * RcInv2 * RcInv + 5.0 * X[1] * RcInv2 - X[2] * RcInv + 3.0 * X[3] * RcInv2 +
      8.0 * X[4] * RcInv2 * RcInv + X[1] * X[1] * RcInv;
  alpha[4] = 3.0 * X[0] * RcInv2 * RcInv2 - 2.0 * X[1] * RcInv2 * RcInv + 0.5 * X[2] * RcInv2 - X[3] * RcInv2 * RcInv -
      3.0 * X[4] * RcInv2 * RcInv2 - 0.5 * X[1] * X[1] * RcInv2;
}

Xgetrf() [1/4]

int qmcplusplus::Xgetrf ( int  n, int  m, float *restrict  a, int  lda, int *restrict  piv  )

inline

wrappers around xgetrf lapack routines

Parameters

[in]	n	rows
[in]	m	cols
[in,out]	a	matrix contains LU matrix after call
[in]	lda	leading dimension of a
[out]	piv	pivot vector

Definition at line 31 of file DiracMatrix.h.

References lda, qmcplusplus::Units::distance::m, n, and sgetrf().

Referenced by DiracMatrixComputeOMPTarget< VALUE_FP >::computeInvertAndLog(), DiracMatrix< VALUE_FP >::computeInvertAndLog(), and TEST_CASE().

{
  int status;
  sgetrf(n, m, a, lda, piv, status);
  return status;
}

Xgetrf() [2/4]

int qmcplusplus::Xgetrf ( int  n, int  m, std::complex< float > *restrict  a, int  lda, int *restrict  piv  )

inline

Definition at line 38 of file DiracMatrix.h.

References cgetrf(), lda, qmcplusplus::Units::distance::m, and n.

{
  int status;
  cgetrf(n, m, a, lda, piv, status);
  return status;
}

Xgetrf() [3/4]

int qmcplusplus::Xgetrf ( int  n, int  m, double *restrict  a, int  lda, int *restrict  piv  )

inline

Definition at line 45 of file DiracMatrix.h.

References dgetrf(), lda, qmcplusplus::Units::distance::m, and n.

{
  int status;
  dgetrf(n, m, a, lda, piv, status);
  return status;
}

Xgetrf() [4/4]

int qmcplusplus::Xgetrf ( int  n, int  m, std::complex< double > *restrict  a, int  lda, int *restrict  piv  )

inline

Definition at line 52 of file DiracMatrix.h.

References lda, qmcplusplus::Units::distance::m, n, and zgetrf().

{
  int status;
  zgetrf(n, m, a, lda, piv, status);
  return status;
}

Xgetri() [1/4]

int qmcplusplus::Xgetri ( int  n, float *restrict  a, int  lda, int *restrict  piv, float *restrict  work, int &  lwork  )

inline

inversion of a float matrix after lu factorization

Definition at line 60 of file DiracMatrix.h.

References lda, n, and sgetri().

Referenced by DiracMatrixComputeOMPTarget< VALUE_FP >::computeInvertAndLog(), DiracMatrix< VALUE_FP >::computeInvertAndLog(), DiracMatrixComputeOMPTarget< VALUE_FP >::reset(), and DiracMatrix< VALUE_FP >::reset().

{
  int status;
  sgetri(n, a, lda, piv, work, lwork, status);
  return status;
}

Xgetri() [2/4]

int qmcplusplus::Xgetri ( int  n, std::complex< float > *restrict  a, int  lda, int *restrict  piv, std::complex< float > *restrict  work, int &  lwork  )

inline

Definition at line 67 of file DiracMatrix.h.

References cgetri(), lda, and n.

{
  int status;
  cgetri(n, a, lda, piv, work, lwork, status);
  return status;
}

Xgetri() [3/4]

int qmcplusplus::Xgetri ( int  n, double *restrict  a, int  lda, int *restrict  piv, double *restrict  work, int &  lwork  )

inline

Definition at line 79 of file DiracMatrix.h.

References dgetri(), lda, and n.

{
  int status;
  dgetri(n, a, lda, piv, work, lwork, status);
  return status;
}

Xgetri() [4/4]

int qmcplusplus::Xgetri ( int  n, std::complex< double > *restrict  a, int  lda, int *restrict  piv, std::complex< double > *restrict  work, int &  lwork  )

inline

inversion of a std::complex<double> matrix after lu factorization

Definition at line 87 of file DiracMatrix.h.

References lda, n, and zgetri().

{
  int status;
  zgetri(n, a, lda, piv, work, lwork, status);
  return status;
}

Ylm()

std::complex<T> qmcplusplus::Ylm ( int  l, int  m, const TinyVector< T, 3 > &  r  )

inline

calculates Ylm param[in] l angular momentum param[in] m magnetic quantum number param[in] r position vector.

Note: This must be a unit vector and in the order [z,x,y] to be correct

Definition at line 89 of file Ylm.h.

References atan2(), cos(), LegendrePlm(), qmcplusplus::Units::distance::m, sin(), and sqrt().

Referenced by SoaSphericalTensor< ST >::batched_evaluateV(), Gvectors< ST, LT >::calc_Ylm_G(), Quadrature3D< T >::CheckQuadratureRule(), Quadrature3D< T >::CheckQuadratureRuleReal(), HybridRepSetReader< SA >::create_atomic_centers_Gspace(), derivYlmSpherical(), SoaSphericalTensor< ST >::evaluateV(), sphericalHarmonic(), and TEST_CASE().

{
  T costheta = r[0];
  T phi      = std::atan2(r[2], r[1]);
  int lmm    = l - m;
  int lpm    = l + m;
  T mfact    = 1.0;
  T pfact    = 1.0;
  for (int i = lmm; i > 0; i--)
    mfact *= static_cast<T>(i);
  for (int i = lpm; i > 0; i--)
    pfact *= static_cast<T>(i);
  T prefactor = std::sqrt(static_cast<T>(2 * l + 1) * mfact / (4.0 * M_PI * pfact));
  prefactor *= LegendrePlm(l, m, costheta);
  return std::complex<T>(prefactor * std::cos(m * phi), prefactor * std::sin(m * phi));
}

Variable Documentation

app_out

std::ostringstream app_out

static

Definition at line 21 of file test_output_manager.cpp.

Referenced by init_string_output(), reset_string_output(), and TEST_CASE().

batch_size

int batch_size = 2

Definition at line 219 of file test_cuBLAS_LU.cpp.

Referenced by compute_batch_parameters(), DiracMatrixComputeOMPTarget< VALUE_FP >::reset(), and TEST_CASE().

check_matrix_result

check_matrix_result = checkMatrix(lu_mat, M_mat)

Definition at line 454 of file test_cuBLAS_LU.cpp.

Referenced by CHECKED_ELSE(), TEMPLATE_TEST_CASE(), TEST_CASE(), test_inverse(), and testDualAllocator().

checkArray

auto checkArray

Initial value:

= [](auto A, auto B, int n) {
    for (int i = 0; i < n; ++i)
    {
      CHECK(A[i] == Approx(B[i]));
    }
  }

Definition at line 441 of file test_cuBLAS_LU.cpp.

Referenced by TestFillBufferRngReal< T >::operator()(), TestFillVecRngReal< T >::operator()(), TestGetVecRngReal< T >::operator()(), TestFillBufferRngComplex< T >::operator()(), TestFillVecRngComplex< T >::operator()(), TestGetVecRngComplex< T >::operator()(), and TEST_CASE().

checkRs

auto checkRs

Initial value:

= [&](auto& rs) {
    for (int i = 0; i < size_test; ++i)
    {
      CHECK(Approx(gauss_random_vals[3 * i]) == rs[i][0]);
      CHECK(Approx(gauss_random_vals[3 * i + 1]) == rs[i][1]);
      CHECK(Approx(gauss_random_vals[3 * i + 2]) == rs[i][2]);
    }
  }

Definition at line 117 of file test_random_seq.cpp.

clone

auto clone = original.spawnCrowdClone()

Definition at line 376 of file test_OneBodyDensityMatrices.cpp.

Referenced by Backflow_eI< FT >::makeClone(), Backflow_ee< FT >::makeClone(), Backflow_ee_kSpace::makeClone(), Backflow_eI_spin< FT >::makeClone(), BackflowTransformation::makeClone(), MultiSlaterDetTableMethod::makeClone(), OrbitalImages::makeClone(), TEST_CASE(), and h5data_proxy< std::ostringstream >::write().

coeff_rot_by_point05

const std::string coeff_rot_by_point05

Initial value:

= R"(
             0.998750260394966 0.0499791692706783
            -0.0499791692706783 0.998750260394966
    )"

Definition at line 534 of file test_RotatedSPOs_LCAO.cpp.

Referenced by TEST_CASE().

coeff_rot_by_point1

const std::string coeff_rot_by_point1

Initial value:

= R"(
            0.995004165278026 0.0998334166468282
           -0.0998334166468282 0.995004165278026
    )"

Definition at line 465 of file test_RotatedSPOs_LCAO.cpp.

Referenced by TEST_CASE().

coeff_rot_by_point2

const std::string coeff_rot_by_point2

Initial value:

= R"(
             0.980066577841242  0.198669330795061
            -0.198669330795061  0.980066577841242
    )"

Definition at line 470 of file test_RotatedSPOs_LCAO.cpp.

Referenced by TEST_CASE().

comm

Communicate * comm = OHMMS::Controller

Definition at line 50 of file test_EstimatorManagerNew.cpp.

Referenced by QMCDriverNew::adjustGlobalWalkerCount(), HybridRepCplx< SPLINEBASE >::bcast_tables(), HybridRepReal< SPLINEBASE >::bcast_tables(), AtomicOrbitals< ST >::bcast_tables(), SplineC2R< ST >::bcast_tables(), SplineR2R< ST >::bcast_tables(), SplineC2C< ST >::bcast_tables(), SplineC2COMPTarget< ST >::bcast_tables(), SplineC2ROMPTarget< ST >::bcast_tables(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::bcast_tables(), TimerManager< qmcplusplus::TimerType< CLOCK > >::collate_flat_profile(), DMCFactory::create(), RMCFactory::create(), VMCFactory::create(), DMCFactoryNew::create(), VMCFactoryNew::create(), qmcplusplus::testing::createDriver(), QMCDriverFactory::createQMCDriver(), createWalkerController(), fill_from_text(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::gather_atomic_tables(), HybridRepCplx< SPLINEBASE >::gather_tables(), HybridRepReal< SPLINEBASE >::gather_tables(), AtomicOrbitals< ST >::gather_tables(), SplineC2R< ST >::gather_tables(), SplineR2R< ST >::gather_tables(), SplineC2C< ST >::gather_tables(), SplineC2COMPTarget< ST >::gather_tables(), SplineC2ROMPTarget< ST >::gather_tables(), BsplineReader::initialize_spo2band(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), MinimalWaveFunctionPool::make_O2_spinor(), MinimalWaveFunctionPool::make_O2_spinor_J12(), MinimalHamiltonianPool::makeHamWithEEEI(), makePsets(), MCPopulation::measureGlobalEnergyVariance(), mpiTestFunctionWrapped(), output_hardware_info(), TimerManager< qmcplusplus::TimerType< CLOCK > >::output_timing(), TimerManager< qmcplusplus::TimerType< CLOCK > >::print(), TimerManager< qmcplusplus::TimerType< CLOCK > >::print_flat(), TimerManager< qmcplusplus::TimerType< CLOCK > >::print_stack(), PWOrbitalSetBuilder::PWOrbitalSetBuilder(), QMCDriverNew::QMCDriverNew(), QMCWFOptLinearFactoryNew(), RandomNumberControl::read(), RandomNumberControl::read_parallel(), RandomNumberControl::read_rank_0(), hdf_archive::set_access_plist(), SetupSFNBranch::SetupSFNBranch(), SetupSimpleFixedNodeBranch::SetupSimpleFixedNodeBranch(), QMCDriverNew::setWalkerOffsets(), WalkerControl::syncFutureWalkersPerRank(), MCPopulation::syncWalkersPerRank(), TEST_CASE(), TraceManager::TraceManager(), WalkerLogManager::WalkerLogManager(), RandomNumberControl::write(), RandomNumberControl::write_parallel(), and RandomNumberControl::write_rank_0().

CUDAallocator_device_mem_allocated

std::atomic<size_t> CUDAallocator_device_mem_allocated

Referenced by CUDAAllocator< T_FP >::allocate(), CUDAAllocator< T_FP >::deallocate(), and getCUDAdeviceMemAllocated().

debug_out

std::ostringstream debug_out

static

Definition at line 23 of file test_output_manager.cpp.

Referenced by init_string_output(), reset_string_output(), and TEST_CASE().

dims

std::vector<int> dims = {10, 10}

Definition at line 51 of file test_ObservableHelper.cpp.

Referenced by Array< T, D >::Array(), checkShapeConsistency(), Array< T, D >::full_size(), h5d_append(), h5d_write(), EshdfFile::handleDensity(), EshdfFile::handleKpt(), HDFWalkerInput_0_4::read_hdf5(), HDFWalkerInput_0_4::read_hdf5_scatter(), HDFWalkerInput_0_4::read_phdf5(), Array< T, D >::resize(), IOVarASCII< T, RANK >::Resize(), ObservableHelper::set_dimensions(), TEST_CASE(), WalkerLogBuffer< WLog::Real >::writeHDF(), EshdfFile::writeQboxAtoms(), EshdfFile::writeQboxElectrons(), EshdfFile::writeQboxSupercell(), EshdfFile::writeQEAtoms(), and EshdfFile::writeQESupercell().

DMAX

const unsigned int DMAX = 4

Definition at line 47 of file TraceManager.h.

Referenced by TraceSample< TraceReal >::check_shape().

DMCMPITimerNames

TimerNameList_t<DMC_MPI_Timers> DMCMPITimerNames

Initial value:

= {{DMC_MPI_branch, "WalkerControlMPI::branch"},
                                                    {DMC_MPI_imbalance, "WalkerControlMPI::imbalance"},
                                                    {DMC_MPI_prebalance, "WalkerControlMPI::pre-loadbalance"},
                                                    {DMC_MPI_copyWalkers, "WalkerControlMPI::copyWalkers"},
                                                    {DMC_MPI_allreduce, "WalkerControlMPI::allreduce"},
                                                    {DMC_MPI_loadbalance, "WalkerControlMPI::loadbalance"},
                                                    {DMC_MPI_send, "WalkerControlMPI::send"},
                                                    {DMC_MPI_recv, "WalkerControlMPI::recv"}}

Definition at line 41 of file WalkerControlMPI.cpp.

DMCTimerNames

TimerNameList_t< DMCTimers > DMCTimerNames

Initial value:

= {{DMC_buffer, "DMCUpdatePbyP::Buffer"},
                                            {DMC_movePbyP, "DMCUpdatePbyP::movePbyP"},
                                            {DMC_hamiltonian, "DMCUpdatePbyP::Hamiltonian"},
                                            {DMC_collectables, "DMCUpdatePbyP::Collectables"},
                                            {DMC_tmoves, "DMCUpdatePbyP::Tmoves"}}

Definition at line 35 of file DMCUpdatePbyPFast.cpp.

DMTimerNames

const TimerNameList_t<DMTimers> DMTimerNames

static

Initial value:

=
    {{DM_eval, "DensityMatrices1B::evaluate"},
     {DM_gen_samples, "DensityMatrices1B::generate_samples"},
     {DM_gen_sample_basis, "DensityMatrices1B::generate_sample_basis"},
     {DM_gen_sample_ratios, "DensityMatrices1B::generate_sample_ratios"},
     {DM_gen_particle_basis, "DensityMatrices1B::generate_particle_basis"},
     {DM_matrix_products, "DensityMatrices1B::evaluate_matrix_products"},
     {DM_accumulate, "DensityMatrices1B::evaluate_matrix_accum"}}

Definition at line 39 of file DensityMatrices1B.cpp.

doc

Libxml2Document doc

Definition at line 368 of file test_OneBodyDensityMatrices.cpp.

Referenced by create_CN_Hamiltonian(), create_CN_particlesets(), qmcplusplus::testing::createEstimatorManagerNewGlobalInputXML(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), qmcplusplus::testing::createEstimatorManagerNewVMCInputXML(), doSOECPotentialTest(), QMCGaussianParserBase::dump(), RMGParser::dumpPBC(), QMCGaussianParserBase::dumpPBC(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalParticlePool::make_H2(), MinimalHamiltonianPool::make_hamWithEE(), MinimalWaveFunctionPool::make_O2_spinor(), MinimalWaveFunctionPool::make_O2_spinor_J12(), MinimalHamiltonianPool::makeHamWithEEEI(), makeTestRPI(), output_hardware_info(), ParticleSetPool::output_particleset_info(), TimerManager< qmcplusplus::TimerType< CLOCK > >::output_timing(), parse_electron_ion_pbc_z(), parse_pbc_fcc_lattice(), parse_pbc_lattice(), MinimalParticlePool::parseParticleSetXML(), saveCusp(), HamiltonianPool::setDocument(), setup_He_wavefunction(), setupParticleSetPool(), setupParticleSetPoolBe(), SpaceGridEnv< VALID >::SpaceGridEnv(), SpaceGridEnv< ValidSpaceGridInput::valid::CYLINDRICAL >::SpaceGridEnv(), test_C_diamond(), test_cartesian_ao(), TEST_CASE(), TEST_CASE(), test_diamond_2x1x1_xml_input(), test_dirac_ao(), test_EtOH_mw(), test_HCN(), test_hcpBe_rotation(), test_He(), test_He_mw(), test_He_sto3g_xml_input(), test_J1_spline(), test_J3_polynomial3D(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), test_lcao_spinor(), test_lcao_spinor_excited(), test_lcao_spinor_ion_derivs(), test_LiH_msd(), test_LiH_msd_xml_input(), test_LiH_msd_xml_input_with_positron(), test_Ne(), VMCBatchedTest::testCalcDefaultLocalWalkers(), and testTrialWaveFunction_diamondC_2x1x1().

dual_device_mem_allocated

std::atomic<size_t> dual_device_mem_allocated

Referenced by DualAllocator< T, DeviceAllocator, HostAllocator >::allocate(), DualAllocator< T, DeviceAllocator, HostAllocator >::deallocate(), and getDualDeviceMemAllocated().

dump_obdm

constexpr bool dump_obdm = false

Definition at line 51 of file test_OneBodyDensityMatrices.cpp.

Referenced by TEST_CASE().

embt

testing::EstimatorManagerNewTest embt	(	ham	,
		c	,
		1
	)

Referenced by if(), and TEST_CASE().

emn

EstimatorManagerNew emn(comm, std::move(emi), ham, pset, twf)

Referenced by TEST_CASE().

emn2

EstimatorManagerNew emn2(comm, std::move(emi2), ham, pset, twf)

emnta

EstimatorManagerNewTestAccess emnta(emn)

emnta2

EstimatorManagerNewTestAccess emnta2(emn2)

err_out

std::ostringstream err_out

static

Definition at line 22 of file test_output_manager.cpp.

Referenced by init_string_output(), reset_string_output(), and TEST_CASE().

estimators_doc

Libxml2Document estimators_doc = createEstimatorManagerNewVMCInputXML()

Definition at line 53 of file test_EstimatorManagerNew.cpp.

Referenced by qmcplusplus::testing::createEstimatorManagerNewGlobalInputXML(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), qmcplusplus::testing::createEstimatorManagerNewVMCInputXML(), and TEST_CASE().

estimators_doc2

Libxml2Document estimators_doc2 = createEstimatorManagerNewInputXML()

Definition at line 77 of file test_EstimatorManagerNew.cpp.

fake_random_global

RNGThreadSafe<FakeRandom<OHMMS_PRECISION_FULL> > fake_random_global

Definition at line 36 of file RandomGenerator.cpp.

generate_test_data

constexpr bool generate_test_data = false

set to true to generate new random R for particles.

EXPECT all tests to fail in this case!

Definition at line 32 of file test_QMCHamiltonian.cpp.

Referenced by TEST_CASE(), OneBodyDensityMatricesTests< T >::testAccumulate(), and OneBodyDensityMatricesTests< T >::testEvaluateMatrix().

good_data

std::vector<QMCTraits::RealType> good_data = embt.generateGoodOperatorData(num_ranks)

Definition at line 97 of file test_manager_mpi.cpp.

ham

QMCHamiltonian ham = *(hamiltonian_pool.getPrimary())

Definition at line 38 of file test_EstimatorManagerNew.cpp.

Referenced by VMCBatched::advanceWalkers(), Crowd::Crowd(), EstimatorManagerNew::EstimatorManagerNew(), fill_from_text(), QMCDriverNew::initialLogEvaluation(), CloneManager::makeClones(), QMCHamiltonian::mw_evaluate(), QMCHamiltonian::mw_evaluateWithToperator(), SetupSFNBranch::operator()(), RMCLocalEnergyEstimator::resizeBasedOnHamiltonian(), RMCLocalEnergyEstimator::RMCLocalEnergyEstimator(), DMCBatched::run(), Crowd::setRNGForHamiltonian(), TEST_CASE(), QMCHamiltonian::updateComponent(), QMCHamiltonian::updateKinetic(), and QMCMain::validateXML().

hamiltonian_pool

auto hamiltonian_pool = MinimalHamiltonianPool::make_hamWithEE(comm, particle_pool, wavefunction_pool)

Definition at line 63 of file test_EstimatorManagerNew.cpp.

Referenced by QMCDriverFactory::createQMCDriver(), TEST_CASE(), and VMCBatchedTest::testCalcDefaultLocalWalkers().

hFile

hdf_archive hFile

Initial value:

{
  std::filesystem::path filename("tmp_ObservableHelper2.h5")

Definition at line 45 of file test_ObservableHelper.cpp.

hide_hdf_errors

hdf_error_suppression hide_hdf_errors

Suppress HDF5 warning and error messages.

Definition at line 23 of file hdf_archive.cpp.

hstream

auto & hstream = cuda_handles->hstream

Definition at line 218 of file test_cuBLAS_LU.cpp.

Referenced by TEST_CASE().

iattribute

int iattribute = species_set.addAttribute("membersize")

Definition at line 138 of file test_SpinDensityNew.cpp.

Referenced by qmcplusplus::testing::makeSpeciesSet(), and TEST_CASE().

identity_coeff

const std::string identity_coeff

Initial value:

= R"(
            1.0 0.0
            0.0 1.0
          )"

Definition at line 218 of file test_RotatedSPOs_LCAO.cpp.

Referenced by TEST_CASE().

inone

const int inone = std::numeric_limits<int>::min()

Definition at line 23 of file SPOSetInputInfo.cpp.

Referenced by SPOSetInputInfo::put(), and SPOSetInputInfo::reset().

ispecies

int ispecies = species_set.addSpecies("C")

Definition at line 137 of file test_SpinDensityNew.cpp.

Referenced by test_cartesian_ao(), TEST_CASE(), test_dirac_ao(), test_He(), test_He_mw(), test_He_sto3g_xml_input(), test_J1_spline(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), test_lcao_spinor(), test_lcao_spinor_excited(), test_lcao_spinor_ion_derivs(), test_LiH_msd(), test_LiH_msd_xml_input(), test_LiH_msd_xml_input_with_positron(), and test_Ne().

lattice

auto lattice = testing::makeTestLattice()

Definition at line 142 of file test_SpinDensityNew.cpp.

Referenced by KContainer::BuildKLists(), SpinDensityInput::calculateDerivedParameters(), MagnetizationDensityInput::calculateDerivedParameters(), FreeOrbitalBuilder::createSPOSetFromXML(), doSOECPotentialTest(), SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), KContainer::findApproxMMax(), makePsets(), qmcplusplus::testing::makeTestLattice(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), parse_pbc_fcc_lattice(), parse_pbc_lattice(), QMCDriverNew::QMCDriverNew(), test_C_diamond(), TEST_CASE(), test_CoulombPBCAA_3p(), test_diamond_2x1x1_xml_input(), test_hcpBe_rotation(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), testTrialWaveFunction_diamondC_2x1x1(), and KContainer::updateKLists().

lda

int lda = 4

Definition at line 217 of file test_cuBLAS_LU.cpp.

Referenced by qmcplusplus::compute::applyW_batched(), qmcplusplus::SYCL::applyW_batched(), DiracMatrixComputeOMPTarget< VALUE_FP >::computeInvertAndLog(), DiracMatrix< VALUE_FP >::computeInvertAndLog(), computeLogDet_sycl(), qmcplusplus::SYCL::copyAinvRow_saveGL_batched(), qmcplusplus::compute::copyAinvRow_saveGL_batched(), qmcplusplus::cuBLAS::geam(), LAPACK::geev(), qmcplusplus::compute::BLAS::gemm(), BLAS::gemm(), qmcplusplus::syclBLAS::gemm(), qmcplusplus::ompBLAS::gemm< double >(), qmcplusplus::ompBLAS::gemm< float >(), qmcplusplus::ompBLAS::gemm< std::complex< double > >(), qmcplusplus::ompBLAS::gemm< std::complex< float > >(), qmcplusplus::compute::BLAS::gemm_batched(), qmcplusplus::ompBLAS::gemm_batched< double >(), qmcplusplus::ompBLAS::gemm_batched< float >(), qmcplusplus::ompBLAS::gemm_batched< std::complex< double > >(), qmcplusplus::ompBLAS::gemm_batched< std::complex< float > >(), qmcplusplus::ompBLAS::gemm_batched_impl(), qmcplusplus::ompBLAS::gemm_impl(), qmcplusplus::syclBLAS::gemv(), qmcplusplus::compute::BLAS::gemv(), BLAS::gemv(), qmcplusplus::ompBLAS::gemv< double >(), qmcplusplus::ompBLAS::gemv< float >(), qmcplusplus::ompBLAS::gemv< std::complex< double > >(), qmcplusplus::ompBLAS::gemv< std::complex< float > >(), qmcplusplus::compute::BLAS::gemv_batched(), qmcplusplus::syclBLAS::gemv_batched< double >(), qmcplusplus::ompBLAS::gemv_batched< double >(), qmcplusplus::syclBLAS::gemv_batched< float >(), qmcplusplus::ompBLAS::gemv_batched< float >(), qmcplusplus::syclBLAS::gemv_batched< std::complex< double > >(), qmcplusplus::ompBLAS::gemv_batched< std::complex< double > >(), qmcplusplus::syclBLAS::gemv_batched< std::complex< float > >(), qmcplusplus::ompBLAS::gemv_batched< std::complex< float > >(), qmcplusplus::ompBLAS::gemv_batched_impl(), qmcplusplus::ompBLAS::gemv_impl(), qmcplusplus::compute::BLAS::ger(), BLAS::ger(), qmcplusplus::ompBLAS::ger< double >(), qmcplusplus::ompBLAS::ger< float >(), qmcplusplus::ompBLAS::ger< std::complex< double > >(), qmcplusplus::ompBLAS::ger< std::complex< float > >(), qmcplusplus::compute::BLAS::ger_batched(), qmcplusplus::syclBLAS::ger_batched< double >(), qmcplusplus::ompBLAS::ger_batched< double >(), qmcplusplus::syclBLAS::ger_batched< float >(), qmcplusplus::ompBLAS::ger_batched< float >(), qmcplusplus::syclBLAS::ger_batched< std::complex< double > >(), qmcplusplus::ompBLAS::ger_batched< std::complex< double > >(), qmcplusplus::syclBLAS::ger_batched< std::complex< float > >(), qmcplusplus::ompBLAS::ger_batched< std::complex< float > >(), qmcplusplus::syclBLAS::ger_batched_impl(), qmcplusplus::ompBLAS::ger_batched_impl(), qmcplusplus::ompBLAS::ger_impl(), LAPACK::gesvd(), qmcplusplus::cusolver::getrf(), qmcplusplus::rocsolver::getrf(), qmcplusplus::cuBLAS::getrf_batched(), qmcplusplus::cusolver::getrf_bufferSize(), qmcplusplus::rocsolver::getri(), qmcplusplus::cuBLAS::getri_batched(), qmcplusplus::cusolver::getrs(), qmcplusplus::rocsolver::getrs(), LAPACK::ggev(), LAPACK::heev(), hipblasCgemmBatched(), hipblasCgetrfBatched_(), hipblasCgetriBatched_(), hipblasDgetrfBatched_(), hipblasDgetriBatched_(), hipblasSgetrfBatched_(), hipblasSgetriBatched_(), hipblasZgemmBatched(), hipblasZgetrfBatched_(), hipblasZgetriBatched_(), DiracMatrixComputeOMPTarget< VALUE_FP >::invert_transpose(), DiracMatrix< VALUE_FP >::invert_transpose(), DiracMatrixComputeCUDA< VALUE_FP >::invert_transpose(), DelayedUpdateBatched< PL, VALUE >::mw_accept_rejectRow(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog_stride(), DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), DelayedUpdateBatched< PL, VALUE >::mw_updateInvMat(), DelayedUpdateBatched< PL, VALUE >::mw_updateRow(), PosSoA2AoS(), qmcplusplus::simd::remapCopy(), DiracMatrixComputeOMPTarget< VALUE_FP >::reset(), DiracMatrix< VALUE_FP >::reset(), TEST_CASE(), qmcplusplus::simd::transpose(), qmcplusplus::syclBLAS::transpose(), DelayedUpdateBatched< PL, VALUE >::updateRow(), Xgetrf(), and Xgetri().

lookup_input_enum_value

std::unordered_map<std::string, std::any> lookup_input_enum_value

Initial value:

{{"testenum1-value1", TestEnum1::VALUE1},
                                                                  {"testenum1-value2", TestEnum1::VALUE2},
                                                                  {"testenum2-value1", TestEnum2::VALUE1},
                                                                  {"testenum2-value2", TestEnum2::VALUE2}}

Definition at line 43 of file test_InputSection.cpp.

Referenced by TestInputSection::assignAnyEnum().

lu

std::vector< double > lu

Initial value:

= {{8.0,                   0.5},
                                             {0.8793774319066148,    0.07003891050583658},
                                             {0.24980544747081712,   -0.0031128404669260694},
                                             {0.6233463035019455,    -0.026459143968871595},
                                             {2.0,                   0.1},
                                             {6.248249027237354,     0.2719844357976654},
                                             {0.7194170575332381,    -0.01831314754114669},
                                             {0.1212375092639108,    0.02522449751055713},
                                             {6.0,                   -0.2},
                                             {0.7097276264591441,    -0.4443579766536965},
                                             {4.999337315778741,     0.6013141870887196},
                                             {0.26158183940834034,   0.23245112532996867},
                                             {4.0,                   -0.6},
                                             {4.440466926070039,     -1.7525291828793774},
                                             {0.840192589866152,     1.5044529443071093},
                                             {1.0698651110730424,    -0.10853319738453365}}

Definition at line 224 of file test_cuBLAS_LU.cpp.

Referenced by TEST_CASE().

lu2

std::vector< double > lu2

Initial value:

= {{8.0, 0.5},
                                                 {0.8793774319066148, 0.07003891050583658},
                                                 {0.49883268482490273, -0.01867704280155642},
                                                 {0.24980544747081712, -0.0031128404669260694},
                                                 {2.0, 0.1},
                                                 {6.248249027237354, 0.2719844357976654},
                                                 {0.800088933543564, -0.004823898651572499},
                                                 {0.2401906003014191, 0.0025474386841018853},
                                                 {3.0, -0.2},
                                                 {3.3478599221789884, -0.23424124513618677},
                                                 {0.8297816353227319, 1.3593612303468308},
                                                 {0.6377685195602139, -0.6747848919351336},
                                                 {4.0, -0.6},
                                                 {4.440466926070039, -1.7525291828793774},
                                                 {-1.5284389377713894, 1.6976073494521235},
                                                 {2.7608934839023482, -1.542084179899335}}

Definition at line 241 of file test_cuBLAS_LU.cpp.

lus

lus[1] = dev_lu.data()

Definition at line 264 of file test_cuBLAS_LU.cpp.

Referenced by TEST_CASE().

M2_vec

std::vector<double, CUDAHostAllocator<double> > M2_vec {6, 5, 7, 5, 2, 2, 5, 4, 8, 2, 6, 4, 3, 8, 6, 8}

Definition at line 380 of file test_cuBLAS_LU.cpp.

M_vec

std::vector<double, CUDAHostAllocator<double> > M_vec {2, 5, 7, 5, 5, 2, 5, 4, 8, 2, 6, 4, 7, 8, 6, 8}

Definition at line 379 of file test_cuBLAS_LU.cpp.

Referenced by TEST_CASE().

mc_coords_rs

MCCoords<CoordsType::POS> mc_coords_rs(size_test)

mc_coords_rsspins

MCCoords<CoordsType::POS_SPIN> mc_coords_rsspins(size_test)

Ms

std::vector<double*, CUDAHostAllocator<double*> > Ms {devM_vec.data(), devM2_vec.data()}

Definition at line 383 of file test_cuBLAS_LU.cpp.

Referenced by TEST_CASE().

n

int n = 4

Definition at line 216 of file test_cuBLAS_LU.cpp.

Referenced by qmcplusplus::simd::accumulate_n(), qmcplusplus::simd::accumulate_phases(), qmcplusplus::simd::add(), EstimatorManagerBase::add(), Matrix< ST, qmcplusplus::Mallocator< ST > >::add(), SpeciesSet::addAttribute(), XmlNode::addAttribute(), XmlNode::addParameterChild(), XmlNode::addYesNoAttribute(), XmlNode::addYesNoParameterChild(), Mallocator< RealType * >::allocate(), CUDAManagedAllocator< T >::allocate(), SYCLSharedAllocator< T, ALIGN >::allocate(), DualAllocator< T, DeviceAllocator, HostAllocator >::allocate(), OMPallocator< Value >::allocate(), CUDAAllocator< T_FP >::allocate(), SYCLAllocator< std::int64_t >::allocate(), CUDAHostAllocator< T_FP >::allocate(), SYCLHostAllocator< int >::allocate(), CUDALockedPageAllocator< T, ULPHA >::allocate(), IOVarBase::Append(), DTD_BConds< T, 3, PPPO >::apply_bc(), DTD_BConds< T, D, SC >::apply_bc(), DTD_BConds< T, 2, SUPERCELL_BULK >::apply_bc(), DTD_BConds< T, 3, PPPS >::apply_bc(), DTD_BConds< T, 2, PPPS >::apply_bc(), DTD_BConds< T, 2, PPPO >::apply_bc(), DTD_BConds< T, 3, PPPG >::apply_bc(), DTD_BConds< T, 2, SUPERCELL_WIRE >::apply_bc(), DTD_BConds< T, 3, PPNG >::apply_bc(), DTD_BConds< T, 3, PPNO >::apply_bc(), DTD_BConds< T, 3, PPNS >::apply_bc(), DTD_BConds< T, 3, SUPERCELL_WIRE >::apply_bc(), DTD_BConds< T, 3, PPPX >::apply_bc(), DTD_BConds< T, 3, PPNX >::apply_bc(), assignGaussRand(), assignUniformRand(), Matrix< ST, qmcplusplus::Mallocator< ST > >::attachReference(), Vector< T, std::allocator< T > >::attachReference(), VectorSoaContainer< ST, 5 >::attachReference(), BLAS::axpy(), MultiFunctorAdapter< FN >::batched_evaluate(), Communicate::bcast(), BranchIO< SFNB >::bcast_state(), EinsplineSetBuilder::bcastSortBands(), bspline(), TestSmallMatrixDetCalculator< T >::build_interal_data(), QMCFiniteSize::build_spherical_grid(), MultiDiracDeterminant::buildTableMatrix_calculateRatios_impl(), MultiDiracDeterminant::buildTableMatrix_calculateRatiosValueMatrixOneParticle(), LPQHIBasis::c(), LPQHISRCoulombBasis::c(), qmcplusplus::compute::calcGradients_batched(), qmcplusplus::SYCL::calcGradients_batched(), calcSmallDeterminant(), ci_configuration2::calculateExcitations(), ci_configuration2::calculateNumOfExcitations(), Cartesian2Spherical(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::CartesianTensor(), J1OrbitalSoA< FT >::checkOutVariables(), WalkerLogCollector::collect(), WalkerLogBuffer< WLog::Real >::collect(), DescentEngine::computeFinalizationUncertainties(), DiracMatrixComputeOMPTarget< VALUE_FP >::computeInvertAndLog(), DiracMatrix< VALUE_FP >::computeInvertAndLog(), computeLogDet(), computeLogDet_sycl(), conjdot(), DTD_BConds< T, 3, PPPX >::convert2Cart(), DTD_BConds< T, 3, PPPX >::convert2Unit(), convertToReal(), qmcplusplus::simd::copy(), BLAS::copy(), qmcplusplus::ompBLAS::copy< double >(), qmcplusplus::ompBLAS::copy< float >(), qmcplusplus::ompBLAS::copy< std::complex< double > >(), qmcplusplus::ompBLAS::copy< std::complex< float > >(), qmcplusplus::compute::BLAS::copy_batched(), qmcplusplus::ompBLAS::copy_batched< double >(), qmcplusplus::ompBLAS::copy_batched< float >(), qmcplusplus::ompBLAS::copy_batched< std::complex< double > >(), qmcplusplus::ompBLAS::copy_batched< std::complex< float > >(), qmcplusplus::ompBLAS::copy_batched_impl(), qmcplusplus::ompBLAS::copy_batched_offset< double >(), qmcplusplus::ompBLAS::copy_batched_offset< float >(), qmcplusplus::ompBLAS::copy_batched_offset< std::complex< double > >(), qmcplusplus::ompBLAS::copy_batched_offset< std::complex< float > >(), qmcplusplus::ompBLAS::copy_batched_offset_impl(), qmcplusplus::ompBLAS::copy_impl(), qmcplusplus::SYCL::copyAinvRow_saveGL_batched(), qmcplusplus::compute::copyAinvRow_saveGL_batched(), CUDAAllocator< T_FP >::copyDeviceToDevice(), SYCLAllocator< std::int64_t >::copyDeviceToDevice(), CUDAAllocator< T_FP >::copyFromDevice(), SYCLAllocator< std::int64_t >::copyFromDevice(), CUDAAllocator< T_FP >::copyToDevice(), SYCLAllocator< std::int64_t >::copyToDevice(), SPOSetInfo::count_degeneracies(), QMCGaussianParserBase::createCenter(), QMCGaussianParserBase::createCenterH5(), QMCGaussianParserBase::createDeterminantSet(), QMCGaussianParserBase::createDeterminantSetWithHDF5(), QMCGaussianParserBase::createMultiDeterminantSetCIHDF5(), QMCGaussianParserBase::createShell(), QMCGaussianParserBase::createShellH5(), QMCGaussianParserBase::createSPOSets(), QMCGaussianParserBase::createSPOSetsH5(), WalkerConfigurations::createWalkers(), MCWalkerConfiguration::createWalkers(), CubicSplineSolve(), CUDAfill_n(), TensorSoaContainer< T, 3 >::data(), LPQHISRCoulombBasis::dc_dk(), LPQHI_BasisClass::dDminus_dk(), LPQHI_BasisClass::dDplus_dk(), Mallocator< RealType * >::deallocate(), DualAllocator< T, DeviceAllocator, HostAllocator >::deallocate(), OMPallocator< Value >::deallocate(), CUDAAllocator< T_FP >::deallocate(), SYCLAllocator< std::int64_t >::deallocate(), CUDALockedPageAllocator< T, ULPHA >::deallocate(), LPQHI_BasisClass::dEminus_dk(), LPQHI_BasisClass::dEplus_dk(), Determinant(), qmc_allocator_traits< DualAllocator< T, DeviceAllocator, HostAllocator > >::deviceSideCopyN(), qmc_allocator_traits< OMPallocator< T, HostAllocator > >::deviceSideCopyN(), LRBasis::df_dr(), LRBasis::dfk_dk(), LPQHISRCoulombBasis::dh_ddelta(), LPQHIBasis::dh_dr(), LPQHISRCoulombBasis::dh_dr(), LPQHIBasis::Dminus(), LPQHISRCoulombBasis::Dminus(), LPQHI_BasisClass::Dminus(), LPQHISRCoulombBasis::Dminus_dG(), LRBreakup< BreakupBasis >::DoAllBreakup(), LRBreakup< BreakupBasis >::DoBreakup(), LRBreakup< BreakupBasis >::DoGradBreakup(), LRBreakup< BreakupBasis >::DoStrainBreakup(), qmcplusplus::simd::dot(), BLAS::dot(), LPQHIBasis::Dplus(), LPQHISRCoulombBasis::Dplus(), LPQHI_BasisClass::Dplus(), LPQHISRCoulombBasis::Dplus_dG(), LPQHIBasis::Eminus(), LPQHISRCoulombBasis::Eminus(), LPQHI_BasisClass::Eminus(), LPQHISRCoulombBasis::Eminus_dG(), LPQHIBasis::Eplus(), LPQHISRCoulombBasis::Eplus(), LPQHI_BasisClass::Eplus(), LPQHISRCoulombBasis::Eplus_dG(), error(), eval_e2iphi(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::evalFk(), LRRPAHandlerTemp< Func, BreakupBasis >::evalFk(), LRHandlerTemp< Func, BreakupBasis >::evalFk(), MultiFunctorAdapter< FN >::evaluate(), L2Potential::evaluate(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::evaluate(), LRHandlerTemp< Func, BreakupBasis >::evaluate(), LRRPAHandlerTemp< Func, BreakupBasis >::evaluate(), SmallMatrixDetCalculator< ValueType >::evaluate(), ShortRangeCuspFunctor< T >::evaluate(), CustomizedMatrixDet< 1 >::evaluate(), CustomizedMatrixDet< 2 >::evaluate(), PolynomialFunctor3D::evaluate(), SHOSet::evaluate_check(), DensityMatrices1B::evaluate_check(), SHOSet::evaluate_d0(), SHOSet::evaluate_d1(), SHOSet::evaluate_d2(), SHOSet::evaluate_hermite(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), CompositeSPOSet::evaluate_notranspose(), DTD_BConds< T, 3, PPPO >::evaluate_rsquared(), DTD_BConds< T, D, SC >::evaluate_rsquared(), DTD_BConds< T, 3, PPPS >::evaluate_rsquared(), DTD_BConds< T, 3, PPPG >::evaluate_rsquared(), DTD_BConds< T, 3, PPNG >::evaluate_rsquared(), DTD_BConds< T, 3, PPNO >::evaluate_rsquared(), DTD_BConds< T, 3, PPNS >::evaluate_rsquared(), DTD_BConds< T, 3, SUPERCELL_WIRE >::evaluate_rsquared(), DTD_BConds< T, 3, PPPX >::evaluate_rsquared(), DTD_BConds< T, 3, PPNX >::evaluate_rsquared(), MultiSlaterDetTableMethod::evaluate_vgl_impl(), DiracDeterminantWithBackflow::evaluateDerivatives(), ShortRangeCuspFunctor< T >::evaluateDerivatives(), BsplineFunctor< REAL >::evaluateDerivatives(), PolynomialFunctor3D::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivativesWF(), TwoBodyJastrow< FT >::evaluateDerivRatios(), LRHandlerTemp< Func, BreakupBasis >::evaluateLR(), LRHandlerTemp< Func, BreakupBasis >::evaluateLR_r0(), OneBodyDensityMatrices::evaluateMatrix(), kSpaceJastrow::evaluateRatiosAlltoOne(), LRHandlerSRCoulomb< Func, BreakupBasis >::evaluateSR_k0(), LRHandlerTemp< Func, BreakupBasis >::evaluateSR_k0(), LRHandlerSRCoulomb< Func, BreakupBasis >::evaluateSR_k0_dstrain(), PolynomialFunctor3D::evaluateV(), CompositeSPOSet::evaluateValue(), CompositeSPOSet::evaluateVGL(), PolynomialFunctor3D::evaluateVGL(), CompositeSPOSet::evaluateVGL_spin(), RotatedSPOs::exponentiate_antisym_matrix(), LRBasis::f(), qmc_allocator_traits< Allocator >::fill_n(), qmc_allocator_traits< DualAllocator< T, DeviceAllocator, HostAllocator > >::fill_n(), qmc_allocator_traits< OMPallocator< T, HostAllocator > >::fill_n(), qmc_allocator_traits< qmcplusplus::CUDAAllocator< T > >::fill_n(), LRBasis::fk(), flat_idx(), PooledMemory< FullPrecRealType >::forward(), Communicate::gatherv(), qmcplusplus::cuBLAS::geam(), LAPACK::geev(), qmcplusplus::compute::BLAS::gemm(), qmcplusplus::syclBLAS::gemm(), qmcplusplus::compute::BLAS::gemm_batched(), qmcplusplus::ompBLAS::gemm_batched_impl(), qmcplusplus::ompBLAS::gemm_impl(), qmcplusplus::syclBLAS::gemv(), BLAS::gemv(), qmcplusplus::compute::BLAS::gemv(), qmcplusplus::ompBLAS::gemv< double >(), qmcplusplus::ompBLAS::gemv< float >(), qmcplusplus::ompBLAS::gemv< std::complex< double > >(), qmcplusplus::ompBLAS::gemv< std::complex< float > >(), qmcplusplus::compute::BLAS::gemv_batched(), qmcplusplus::syclBLAS::gemv_batched< double >(), qmcplusplus::ompBLAS::gemv_batched< double >(), qmcplusplus::syclBLAS::gemv_batched< float >(), qmcplusplus::ompBLAS::gemv_batched< float >(), qmcplusplus::syclBLAS::gemv_batched< std::complex< double > >(), qmcplusplus::ompBLAS::gemv_batched< std::complex< double > >(), qmcplusplus::syclBLAS::gemv_batched< std::complex< float > >(), qmcplusplus::ompBLAS::gemv_batched< std::complex< float > >(), qmcplusplus::ompBLAS::gemv_batched_impl(), qmcplusplus::ompBLAS::gemv_impl(), BLAS::gemv_trans(), DensityMatrices1B::generate_density_samples(), DensityMatrices1B::generate_particle_basis(), DensityMatrices1B::generate_sample_ratios(), OneBodyDensityMatrices::generateParticleBasis(), OneBodyDensityMatrices::generateSampleRatios(), qmcplusplus::compute::BLAS::ger(), BLAS::ger(), qmcplusplus::ompBLAS::ger< double >(), qmcplusplus::ompBLAS::ger< float >(), qmcplusplus::ompBLAS::ger< std::complex< double > >(), qmcplusplus::ompBLAS::ger< std::complex< float > >(), qmcplusplus::compute::BLAS::ger_batched(), qmcplusplus::syclBLAS::ger_batched< double >(), qmcplusplus::ompBLAS::ger_batched< double >(), qmcplusplus::syclBLAS::ger_batched< float >(), qmcplusplus::ompBLAS::ger_batched< float >(), qmcplusplus::syclBLAS::ger_batched< std::complex< double > >(), qmcplusplus::ompBLAS::ger_batched< std::complex< double > >(), qmcplusplus::syclBLAS::ger_batched< std::complex< float > >(), qmcplusplus::ompBLAS::ger_batched< std::complex< float > >(), qmcplusplus::syclBLAS::ger_batched_impl(), qmcplusplus::ompBLAS::ger_batched_impl(), qmcplusplus::ompBLAS::ger_impl(), LAPACK::gesvd(), PrimeNumberSet< uint_type >::get(), CartesianTensor< T, Point_t, Tensor_t, GGG_t >::getABC(), SoaCartesianTensor< T >::getABC(), getAlignedSize(), getBestTile(), GamesAsciiParser::getCSFSign(), GaussianFCHKParser::getGaussianCenters(), DiracParser::getGaussianCenters(), LCAOHDFParser::getMO(), qmcplusplus::cusolver::getrf(), qmcplusplus::rocsolver::getrf(), LAPACK::getrf(), qmcplusplus::cuBLAS::getrf_batched(), qmcplusplus::cusolver::getrf_bufferSize(), qmcplusplus::rocsolver::getri(), LAPACK::getri(), qmcplusplus::cuBLAS::getri_batched(), qmcplusplus::cusolver::getrs(), qmcplusplus::rocsolver::getrs(), getStats(), LAPACK::ggev(), GKIntegration< F, GKRule >::GK(), GKIntegration< F, GKRule >::GKGeneral(), LPQHIBasis::h(), LPQHISRCoulombBasis::h(), LAPACK::heev(), LPQHIBasis::hintr2(), LPQHISRCoulombBasis::hintr2(), hipblasCgemmBatched(), hipblasCgetrfBatched_(), hipblasCgetriBatched_(), hipblasDgetrfBatched_(), hipblasDgetriBatched_(), hipblasSgetrfBatched_(), hipblasSgetriBatched_(), hipblasZgemmBatched(), hipblasZgetrfBatched_(), hipblasZgetriBatched_(), Crowd::incNonlocalAccept(), BsplineSet::init_base(), SHOSet::initialize(), SpaceGrid::initialize_rectilinear(), RMCUpdateAllWithDrift::initWalkers(), RMCUpdatePbyPWithDrift::initWalkers(), DensityMatrices1B::integrate(), qmcplusplus::simd::inv(), Invert(), invert_matrix(), DiracMatrixComputeOMPTarget< VALUE_FP >::invert_transpose(), DiracMatrix< VALUE_FP >::invert_transpose(), DiracMatrixComputeCUDA< VALUE_FP >::invert_transpose(), InvertLU(), InvertWithLog(), PooledMemory< FullPrecRealType >::lendReference(), Limits(), LimitsInclusive(), RotatedSPOs::log_antisym_matrix(), LRHandlerTemp< Func, BreakupBasis >::lrDf(), LUFactorization(), RandomNumberControl::make_children(), make_seed(), J1OrbitalSoA< FT >::makeClone(), qmcplusplus::testing::makeRngSpdMatrix(), qmcplusplus::testing::makeRngVector(), Matrix< ST, qmcplusplus::Mallocator< ST > >::Matrix(), MCSample::MCSample(), DescentEngine::mpi_unbiased_ratio_of_means(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog(), DiracMatrixComputeCUDA< VALUE_FP >::mw_computeInvertAndLog_stride(), DiracMatrixComputeCUDA< VALUE_FP >::mw_invertTranspose(), norm(), BLAS::norm2(), Normalize(), SPOSetInputInfo::occupy_energies(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::OneDimQuinticSpline(), TinyVector< T, N, base_type >::operator()(), STONorm< T >::operator()(), TestFillBufferRngReal< T >::operator()(), TestFillVecRngReal< T >::operator()(), TestGetVecRngReal< T >::operator()(), TestFillBufferRngComplex< T >::operator()(), TestFillVecRngComplex< T >::operator()(), TestGetVecRngComplex< T >::operator()(), OrthogExcluding(), OrthogLower(), Orthogonalize(), Orthogonalize2(), OutOfPlaceTranspose(), parseGridInput(), PooledData< RealType >::PooledData(), pow(), PrimeNumberSet< uint_type >::PrimeNumberSet(), print(), QMCFiniteSize::printSkRawSphAvg(), qmcplusplus::MatrixOperators::product(), OrbitalImages::put(), putContent(), LCAOSpinorBuilder::putFromH5(), LCAOrbitalBuilder::putFromH5(), LCAOrbitalBuilder::putFromXML(), LCAOrbitalBuilder::putPBCFromH5(), RecordNamedProperty< RealType >::RecordNamedProperty(), Communicate::reduce(), Communicate::reduce_in_place(), SpaceGrid::registerCollectables(), NESpaceGrid< REAL >::registerGrid(), qmcplusplus::simd::remainder(), qmcplusplus::simd::remapCopy(), OrbitalImages::report(), BlockHistogram< T >::reserve(), PooledData< RealType >::reserve(), DiracMatrixComputeOMPTarget< VALUE_FP >::reset(), GaussianTimesRN< T >::reset(), PolynomialFunctor3D::reset_gamma(), container_traits< Vector< T, ALLOC > >::resize(), container_traits< boost::multi::array< T, D, Alloc > >::resize(), RealSpacePositions::resize(), SmallMatrixDetCalculator< ValueType >::resize(), BlockHistogram< T >::resize(), RealSpacePositionsOMPTarget::resize(), container_traits< std::vector< T, ALLOC > >::resize(), container_traits< Matrix< T, ALLOC > >::resize(), TensorSoaContainer< T, 3 >::resize(), PolynomialFunctor3D::resize(), container_traits< Array< T, D > >::resize(), PooledData< RealType >::resize(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::resize(), PairCorrEstimator::resize(), Matrix< ST, qmcplusplus::Mallocator< ST > >::resize(), BsplineFunctor< REAL >::resize(), IOVarASCII< T, RANK >::Resize(), container_proxy< std::vector< T > >::resize(), VectorSoaContainer< ST, 5 >::resize(), ConstantSizeMatrix< FullPrecRealType, std::allocator< FullPrecRealType > >::resize(), Vector< T, std::allocator< T > >::resize(), container_proxy< PooledData< T > >::resize(), RecordNamedProperty< RealType >::resize(), container_proxy< Vector< T > >::resize(), container_proxy< Matrix< T > >::resize(), NumericalGrid< T, CT >::resize(), SymmArray< T >::resize(), Vector< T, std::allocator< T > >::resize_impl(), SOECPComponent::resize_warrays(), NonLocalECPComponent::resize_warrays(), Walker< qmcplusplus::QMCTraits, qmcplusplus::PtclOnLatticeTraits >::resizeProperty(), SplineC2R< ST >::resizeStorage(), SplineR2R< ST >::resizeStorage(), SplineC2C< ST >::resizeStorage(), SplineC2COMPTarget< ST >::resizeStorage(), SplineC2ROMPTarget< ST >::resizeStorage(), SimpleGrid::ReverseMap(), LPQHISRCoulombBasis::rh(), DensityMatrices1B::same(), BLAS::scal(), STONorm< T >::set(), LogGridLight< T >::set(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::set(), LinearGrid< RealType >::set(), LogGrid< T, CT >::set(), LogGridZero< T, CT >::set(), NumericalGrid< T, CT >::set(), PairCorrEstimator::set_norm_factor(), LPQHIBasis::set_NumKnots(), LPQHISRCoulombBasis::set_NumKnots(), CubicBsplineGrid< T, LINEAR_1DGRID, FIRSTDERIV_CONSTRAINTS >::setGrid(), SampleStack::setMaxSamples(), Communicate::setNumNodes(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::setNumOfNodes(), MCWalkerConfiguration::setNumSamples(), QMCGaussianParserBase::setOccupationNumbers(), BackflowFunctionBase::setParamIndex(), RecordPropertyList::setstride(), SpeciesSet::setTotalNum(), OhmmsAsciiParser::skiplines(), SoaCartesianTensor< T >::SoaCartesianTensor(), qmcplusplus::simd::sqrt(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::srDf(), LRRPAHandlerTemp< Func, BreakupBasis >::srDf(), LRHandlerTemp< Func, BreakupBasis >::srDf(), SpaceGrid::sum(), NESpaceGrid< REAL >::sum(), DescentEngine::takeSample(), TensorSoaContainer< T, 3 >::TensorSoaContainer(), RandomNumberControl::test(), TEST_CASE(), SHOSet::test_derivatives(), test_J1_spline(), SHOSet::test_overlap(), testDualAllocator(), qmcplusplus::simd::transpose(), Transpose(), qmcplusplus::syclBLAS::transpose(), EinsplineSetBuilder::TwistPair(), SHOSetBuilder::update_basis_states(), qmc_allocator_traits< DualAllocator< T, DeviceAllocator, HostAllocator > >::updateFrom(), qmc_allocator_traits< qmcplusplus::SYCLAllocator< T > >::updateFrom(), qmc_allocator_traits< DualAllocator< T, DeviceAllocator, HostAllocator > >::updateTo(), qmc_allocator_traits< qmcplusplus::SYCLAllocator< T > >::updateTo(), TraceSamples< std::complex< TraceReal > >::user_report(), Vector< T, std::allocator< T > >::Vector(), VectorSoaContainer< ST, 5 >::VectorSoaContainer(), EnergyDensityEstimator::write_nonzero_domains(), TraceRequest::write_selected(), WalkerLogManager::writeBuffers(), WalkerLogBuffer< WLog::Real >::writeSummary(), Xgetrf(), and Xgetri().

no_energy_tol

constexpr RealType no_energy_tol = std::numeric_limits<RealType>::max()

Definition at line 23 of file SPOSetInfo.cpp.

Referenced by SPOSetInfo::modify().

no_index

constexpr int no_index = -1

Definition at line 24 of file SPOSetInfo.cpp.

Referenced by SPOSetInfo::modify().

node

xmlNodePtr node = doc.getRoot()

Definition at line 372 of file test_OneBodyDensityMatrices.cpp.

Referenced by Libxml2Document::addChild(), EstimatorManagerInput::appendEstimatorInput(), EstimatorManagerInput::appendScalarEstimatorInput(), qmcplusplus::testing::createDriver(), qmcplusplus::testing::createEstimatorManagerNewGlobalInputXML(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), qmcplusplus::testing::createEstimatorManagerNewVMCInputXML(), makeTestRPI(), DMCBatched::process(), VMCDriverInput::readXML(), DMCDriverInput::readXML(), SpaceGridEnv< VALID >::SpaceGridEnv(), SpaceGridEnv< ValidSpaceGridInput::valid::CYLINDRICAL >::SpaceGridEnv(), SpinDensityInput::SpinDensityInput(), TrialWaveFunction::storeXMLNode(), TEST_CASE(), EstimatorManagerInputTests::testAppendFromXML(), and VMCBatchedTest::testCalcDefaultLocalWalkers().

num_ranks

int num_ranks = c->size()

Definition at line 68 of file test_manager_mpi.cpp.

Referenced by QMCDriverNew::adjustGlobalWalkerCount(), determineDefaultDeviceNum(), EstimatorManagerBaseTest::EstimatorManagerBaseTest(), EstimatorManagerNewTest::EstimatorManagerNewTest(), FakeOperatorEstimator::FakeOperatorEstimator(), EstimatorManagerNewTest::generateGoodOperatorData(), if(), SampleStack::setMaxSamples(), TEST_CASE(), and UnifiedDriverWalkerControlMPITest::UnifiedDriverWalkerControlMPITest().

obdmi

OneBodyDensityMatricesInput obdmi(node)

Referenced by EstimatorManagerNew::put(), and TEST_CASE().

oeba

oeba[0] = 1.0

Definition at line 162 of file test_SpinDensityNew.cpp.

Referenced by TEST_CASE().

offset_for_rs

int offset_for_rs = (3 * size_test) + (3 * size_test) % 2

Definition at line 138 of file test_random_seq.cpp.

oh

ObservableHelper oh {hdf_path{"u"}}

Definition at line 50 of file test_ObservableHelper.cpp.

Referenced by EnergyDensityEstimator::registerCollectables(), StaticStructureFactor::registerCollectables(), SpaceGrid::registerCollectables(), SpinDensity::registerCollectables(), DensityMatrices1B::registerCollectables(), NESpaceGrid< REAL >::registerGrid(), OperatorBase::registerObservables(), MagnetizationDensity::registerOperatorEstimator(), SpinDensityNew::registerOperatorEstimator(), OneBodyDensityMatrices::registerOperatorEstimator(), ReferencePoints::save(), and TEST_CASE().

okay

bool okay = doc.parseFromString(Input::xml[Input::valid::VANILLA])

Definition at line 369 of file test_OneBodyDensityMatrices.cpp.

Referenced by create_CN_Hamiltonian(), create_CN_particlesets(), qmcplusplus::testing::createEstimatorManagerNewGlobalInputXML(), qmcplusplus::testing::createEstimatorManagerNewInputXML(), qmcplusplus::testing::createEstimatorManagerNewVMCInputXML(), doSOECPotentialTest(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalWaveFunctionPool::make_O2_spinor(), MinimalWaveFunctionPool::make_O2_spinor_J12(), makeTestRPI(), parse_electron_ion_pbc_z(), parse_pbc_fcc_lattice(), parse_pbc_lattice(), h5data_proxy< bool >::read(), ECPComponentBuilder::read_pp_file(), setup_He_wavefunction(), setupParticleSetPool(), setupParticleSetPoolBe(), SpaceGridEnv< VALID >::SpaceGridEnv(), SpaceGridEnv< ValidSpaceGridInput::valid::CYLINDRICAL >::SpaceGridEnv(), test_C_diamond(), test_cartesian_ao(), TEST_CASE(), TEST_CASE(), test_diamond_2x1x1_xml_input(), test_dirac_ao(), test_EtOH_mw(), test_HCN(), test_hcpBe_rotation(), test_He(), test_He_mw(), test_He_sto3g_xml_input(), test_J1_spline(), test_J3_polynomial3D(), test_LCAO_DiamondC_2x1x1_cplx(), test_LCAO_DiamondC_2x1x1_real(), test_lcao_spinor(), test_lcao_spinor_excited(), test_lcao_spinor_ion_derivs(), test_LiH_msd(), test_LiH_msd_xml_input(), test_LiH_msd_xml_input_with_positron(), test_Ne(), OneBodyDensityMatricesTests< T >::testRegisterAndWrite(), and testTrialWaveFunction_diamondC_2x1x1().

OMPallocator_device_mem_allocated

std::atomic<size_t> OMPallocator_device_mem_allocated

Referenced by OMPallocator< Value >::allocate(), OMPallocator< Value >::deallocate(), and getOMPdeviceMemAllocated().

OptimizerNames

const std::map<std::string, OptimizerType> OptimizerNames

Initial value:

= {{"quartic", OptimizerType::QUARTIC},
                                                             {"rescale", OptimizerType::RESCALE},
                                                             {"linemin", OptimizerType::LINEMIN},
                                                             {"OneShiftOnly", OptimizerType::ONESHIFTONLY},
                                                             {"adaptive", OptimizerType::ADAPTIVE},
                                                             {"descent", OptimizerType::DESCENT},
                                                             {"hybrid", OptimizerType::HYBRID},
                                                             {"gradient_test", OptimizerType::GRADIENT_TEST}}

Definition at line 30 of file OptimizerTypes.h.

Referenced by QMCFixedSampleLinearOptimize::processOptXML(), QMCFixedSampleLinearOptimizeBatched::processOptXML(), and HybridEngine::processXML().

original

SpinDensityNew original(std::move(sdi), lattice, species_set)

particle_pool

auto particle_pool = MinimalParticlePool::make_diamondC_1x1x1(comm)

Definition at line 59 of file test_EstimatorManagerNew.cpp.

Referenced by QMCDriverFactory::createQMCDriver(), MinimalWaveFunctionPool::make_diamondC_1x1x1(), MinimalHamiltonianPool::make_hamWithEE(), MinimalWaveFunctionPool::make_O2_spinor(), MinimalWaveFunctionPool::make_O2_spinor_J12(), MinimalHamiltonianPool::makeHamWithEEEI(), makePsets(), TEST_CASE(), and VMCBatchedTest::testCalcDefaultLocalWalkers().

pivots

std::vector<int, CUDAHostAllocator<int> > pivots = {3, 4, 3, 4, 3, 4, 4, 4}

Definition at line 271 of file test_cuBLAS_LU.cpp.

Referenced by TEST_CASE().

pools

SetupPools pools

Initial value:

{
  using namespace testing

Definition at line 82 of file test_SFNBranch.cpp.

Referenced by CrowdWithWalkers::CrowdWithWalkers(), and TEST_CASE().

propertyFloat

float propertyFloat = 10.f

Definition at line 52 of file test_ObservableHelper.cpp.

propertyMatrix

Matrix<float> propertyMatrix

Definition at line 58 of file test_ObservableHelper.cpp.

propertyTensor

Tensor<float, OHMMS_DIM> propertyTensor

Definition at line 55 of file test_ObservableHelper.cpp.

propertyTinyVector

TinyVector<float, OHMMS_DIM> propertyTinyVector

Definition at line 61 of file test_ObservableHelper.cpp.

propertyVector

std::vector<float> propertyVector

Definition at line 64 of file test_ObservableHelper.cpp.

propertyVectorTinyVector

std::vector<TinyVector<float, OHMMS_DIM> > propertyVectorTinyVector

Definition at line 67 of file test_ObservableHelper.cpp.

pset

auto& pset = *(particle_pool.getParticleSet("e"))

Definition at line 62 of file test_EstimatorManagerNew.cpp.

Referenced by MagnetizationDensity::accumulate(), SelfHealingOverlap::accumulate(), SpinDensityNew::accumulate(), MomentumDistribution::accumulate(), accumulateFromPsets(), TestSOECPotential::addVPs(), VMCBatched::advanceWalkers(), QMCUpdateBase::checkLogAndGL(), WalkerLogCollector::collect(), Crowd::Crowd(), EstimatorManagerNew::EstimatorManagerNew(), PSdispatcher::flex_donePbyP(), PSdispatcher::flex_update(), ParticleSetPool::get(), QMCDriverNew::initialLogEvaluation(), SampleStack::loadSample(), MCWalkerConfiguration::loadSample(), makePsets(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_donePbyP(), SoaDistanceTableABOMPTarget< T, D, SC >::mw_evaluate(), TrialWaveFunction::mw_evaluateDeltaLog(), TrialWaveFunction::mw_evaluateDeltaLogSetup(), TrialWaveFunction::mw_evaluateGL(), TrialWaveFunction::mw_evaluateLog(), BareKineticEnergy::mw_evaluatePerParticle(), CoulombPBCAA::mw_evaluatePerParticle(), CoulombPBCAB::mw_evaluatePerParticle(), ParticleSet::mw_loadWalker(), ParticleSet::mw_update(), NEReferencePoints::NEReferencePoints(), NonLocalECPComponent::NonLocalECPComponent(), SetupSFNBranch::operator()(), NEReferencePoints::processParticleSets(), EstimatorManagerNew::put(), randomUpdateAccumulate(), ParticleSetPool::reset(), TEST_CASE(), OneBodyDensityMatricesTests< T >::testEvaluateMatrix(), QMCHamiltonian::updateComponent(), and QMCHamiltonian::updateKinetic().

pset_target

auto& pset_target = *(particle_pool.getParticleSet("e"))

Definition at line 364 of file test_OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::calcDensity(), OneBodyDensityMatrices::calcDensityDrift(), OneBodyDensityMatrices::calcDensityDriftWithSpin(), OneBodyDensityMatrices::calcDensityWithSpin(), OneBodyDensityMatrices::evaluateMatrix(), OneBodyDensityMatrices::generateDensitySamples(), OneBodyDensityMatrices::generateDensitySamplesWithSpin(), OneBodyDensityMatrices::generateParticleBasis(), qmcplusplus::testing::generateRandomParticleSets(), OneBodyDensityMatrices::generateSampleBasis(), OneBodyDensityMatrices::generateSampleRatios(), OneBodyDensityMatrices::generateSamples(), MagnetizationDensity::generateSpinIntegrand(), OneBodyDensityMatrices::normalizeBasis(), OneBodyDensityMatrices::OneBodyDensityMatrices(), EstimatorManagerNew::put(), TEST_CASE(), OneBodyDensityMatricesTests< T >::testGenerateSamples(), OneBodyDensityMatricesTests< T >::testGenerateSamplesForSpinor(), OneBodyDensityMatrices::updateBasis(), OneBodyDensityMatrices::updateBasisD012(), OneBodyDensityMatrices::updateBasisD012WithSpin(), OneBodyDensityMatrices::updateBasisWithSpin(), and OneBodyDensityMatrices::warmupSampling().

qmc_common

QMCState qmc_common

a unique QMCState during a run

Definition at line 111 of file qmc_common.cpp.

Referenced by kSpaceJastrowBuilder::buildComponent(), QMCMain::execute(), QMCMain::executeLoop(), main(), CloneManager::makeClones(), kSpaceJastrowBuilder::outputJastrow(), ProjectData::previousRoot(), ECPComponentBuilder::printECPTable(), VMC::put(), CSVMC::put(), QMCDriver::putQMCInfo(), QMCMain::QMCMain(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), ProjectData::reset(), VMC::resetRun(), and QMCMain::validateXML().

random_global

RNGThreadSafe< RandomGenerator > random_global

Definition at line 37 of file RandomGenerator.cpp.

real_pivot

std::vector<int> real_pivot {3, 3, 4, 4, 3, 3, 3, 4}

Definition at line 439 of file test_cuBLAS_LU.cpp.

Referenced by TEST_CASE().

rnone

const RealType rnone = std::numeric_limits<RealType>::max()

Definition at line 24 of file SPOSetInputInfo.cpp.

Referenced by SPOSetInputInfo::find_energy_extrema(), SPOSetInputInfo::put(), and SPOSetInputInfo::reset().

run_time_manager

RunTimeManager< ChronoClock > run_time_manager

Definition at line 25 of file RunTimeManager.cpp.

Referenced by QMCMain::execute(), QMCMain::executeLoop(), VMC::run(), RMC::run(), DMC::run(), VMCBatched::run(), and DMCBatched::run().

sdi

SpinDensityInput sdi

(

node

)

Referenced by TEST_CASE().

sdi_copy

SpinDensityInput sdi_copy = sdi

Definition at line 140 of file test_SpinDensityNew.cpp.

sdn

SpinDensityNew sdn(std::move(sdi), lattice, species_set)

Referenced by accumulateFromPsets(), TEST_CASE(), and SpinDensityNewTests::testCopyConstructor().

sdnt

SpinDensityNewTests sdnt

Definition at line 163 of file test_SpinDensityNew.cpp.

setup_sfnb

SetupSimpleFixedNodeBranch setup_sfnb

Initial value:

{
  using namespace testing

Definition at line 112 of file test_SimpleFixedNodeBranch.cpp.

sfnb

SimpleFixedNodeBranch sfnb

Initial value:

=
      setup_sfnb(*pools.particle_pool->getParticleSet("e"), *pools.wavefunction_pool->getPrimary(),
                 *pools.hamiltonian_pool->getPrimary())

Definition at line 86 of file test_SFNBranch.cpp.

Referenced by SetupSFNBranch::createMyNode(), SetupSimpleFixedNodeBranch::createMyNode(), SetupSFNBranch::operator()(), and SetupSimpleFixedNodeBranch::operator()().

snone

const std::string& snone = "none"

Definition at line 25 of file SPOSetInputInfo.cpp.

Referenced by SPOSetInputInfo::put(), and SPOSetInputInfo::reset().

SODMCTimerNames

const TimerNameList_t< SODMCTimers > SODMCTimerNames

Initial value:

= {{SODMC_buffer, "SODMCUpdatePbyP::Buffer"},
                                                      {SODMC_movePbyP, "SODMCUpdatePbyP::movePbyP"},
                                                      {SODMC_hamiltonian, "SODMCUpdatePbyP::Hamiltonian"},
                                                      {SODMC_collectables, "SODMCUpdatePbyP::Collectables"},
                                                      {SODMC_tmoves, "SODMCUpdatePbyP::Tmoves"}}

Definition at line 31 of file SODMCUpdatePbyPFast.cpp.

species_set

species_set = pset_target.getSpeciesSet()

Definition at line 365 of file test_OneBodyDensityMatrices.cpp.

Referenced by qmcplusplus::testing::makeSpeciesSet(), and TEST_CASE().

spomap

auto& spomap = wavefunction_pool.getWaveFunction("wavefunction")->getSPOMap()

Definition at line 366 of file test_OneBodyDensityMatrices.cpp.

Referenced by OneBodyDensityMatrices::OneBodyDensityMatrices(), DensityMatrices1B::set_state(), TrialWaveFunction::storeSPOMap(), and TEST_CASE().

suffixes

const std::vector<std::string> suffixes

static

Initial value:

{"V",         "VGL",    "accept", "NLratio",
                                               "recompute", "buffer", "derivs", "preparegroup"}

Definition at line 44 of file TrialWaveFunction.cpp.

Referenced by TrialWaveFunction::addComponent(), create_names(), and TrialWaveFunction::TrialWaveFunction().

summary_out

std::ostringstream summary_out

static

Definition at line 20 of file test_output_manager.cpp.

Referenced by init_string_output(), reset_string_output(), and TEST_CASE().

SYCLallocator_device_mem_allocated

std::atomic<size_t> SYCLallocator_device_mem_allocated

Referenced by SYCLAllocator< std::int64_t >::allocate(), SYCLAllocator< std::int64_t >::deallocate(), and getSYCLdeviceMemAllocated().

test_project

ProjectData test_project("test", ProjectData::DriverVersion::BATCH)

Referenced by SetupPools::SetupPools(), TEST_CASE(), and test_hcpBe_rotation().

TestTimerNames

TimerNameList_t<TestTimer> TestTimerNames = {{MyTimer1, "Timer name 1"}, {MyTimer2, "Timer name 2"}}

Definition at line 397 of file test_timer.cpp.

Referenced by TEST_CASE().

timer_max_level_exceeded

bool timer_max_level_exceeded = false

Definition at line 26 of file NewTimer.cpp.

Referenced by StackKeyParam< 2 >::add_id(), TimerManager< qmcplusplus::TimerType< CLOCK > >::output_timing(), and TimerManager< qmcplusplus::TimerType< CLOCK > >::print_stack().

twf

auto& twf = *(wavefunction_pool.getWaveFunction("wavefunction"))

Definition at line 64 of file test_EstimatorManagerNew.cpp.

Referenced by WalkerConsumer::addWalker(), Crowd::addWalker(), VMCBatched::advanceWalkers(), DMCBatched::advanceWalkers(), QMCUpdateBase::checkLogAndGL(), Crowd::Crowd(), EstimatorManagerNew::EstimatorManagerNew(), TrialWaveFunction::initializeTWFFastDerivWrapper(), QMCDriverNew::initialLogEvaluation(), TrialWaveFunction::mw_evaluateDeltaLog(), TrialWaveFunction::mw_evaluateDeltaLogSetup(), TrialWaveFunction::mw_evaluateGL(), TrialWaveFunction::mw_evaluateLog(), SetupSFNBranch::operator()(), EstimatorManagerNew::put(), SlaterDet::registerTWFFastDerivWrapper(), DiracDeterminant< DU_TYPE >::registerTWFFastDerivWrapper(), DiracDeterminantBatched< PL, VT, FPVT >::registerTWFFastDerivWrapper(), TEST_CASE(), and test_LiH_msd().

WalkerControlTimerNames

TimerNameList_t<WC_Timers> WalkerControlTimerNames

Initial value:

= {{WC_branch, "WalkerControl::branch"},
                                                      {WC_imbalance, "WalkerControl::imbalance"},
                                                      {WC_prebalance, "WalkerControl::pre-loadbalance"},
                                                      {WC_copyWalkers, "WalkerControl::copyWalkers"},
                                                      {WC_recomputing, "WalkerControl::recomputing"},
                                                      {WC_allreduce, "WalkerControl::allreduce"},
                                                      {WC_loadbalance, "WalkerControl::loadbalance"},
                                                      {WC_send, "WalkerControl::send"},
                                                      {WC_recv, "WalkerControl::recv"}}

Definition at line 47 of file WalkerControl.cpp.

wavefunction_pool

auto wavefunction_pool

Initial value:

=
      MinimalWaveFunctionPool::make_diamondC_1x1x1(test_project.getRuntimeOptions(), comm, particle_pool)

Definition at line 60 of file test_EstimatorManagerNew.cpp.

Referenced by QMCDriverFactory::createQMCDriver(), MinimalHamiltonianPool::make_hamWithEE(), MinimalHamiltonianPool::makeHamWithEEEI(), TEST_CASE(), and VMCBatchedTest::testCalcDefaultLocalWalkers().