File List

Here is a list of all files with brief descriptions:

[detail level 123456]

▼ src
► Concurrency
► tests
test_ParallelExecutorOPENMP.cpp
test_ParallelExecutorSTD.cpp
test_UtilityFunctionsOPENMP.cpp
Info.hpp	Abstraction of information on executor environments
OpenMP.h
ParallelExecutor.hpp
ParallelExecutorOPENMP.hpp	Implementation of openmp specialization of ParallelExecutor
ParallelExecutorSTD.hpp	Implementation of std::thread specialization of ParallelExecutor
UtilityFunctions.hpp	Utility functions for executors
► Containers
► MinimalContainers
► tests
test_ConstantSizeMatrix.cpp
test_RecordArray.cpp
ConstantSizeMatrix.cpp
ConstantSizeMatrix.hpp
RecordArray.hpp
► OhmmsPETE
► tests
test_Array.cpp
test_Matrix.cpp
test_TinyVector.cpp
test_Vector.cpp
AntiSymTensor.h
OhmmsArray.h
OhmmsMatrix.h
OhmmsMatrixOperators.h
OhmmsTinyMeta.h
OhmmsVector.h	Declaraton of Vector<T,Alloc> Manage memory through Alloc directly and allow referencing an existing memory
OhmmsVectorOperators.h
ompReductionTinyVector.hpp
SymTensor.h
Tensor.h
TensorOps.h
TinyMatrixOps.h
TinyVector.h
TinyVectorOps.h
TinyVectorTensorOps.h
► OhmmsSoA
► tests
test_vector_soa.cpp
PosTransformer.h
TensorSoaContainer.h	Alternative to Container<Tensor<T,D>> to support SoA algorithms In addition to AoS->SoA transformation, it exploits the symmetric properties of Hessian, i.e., H(x,y)==H(y,x)
VectorSoaContainer.h	Soa Container for D-dim vectors
► PETE
Combiners.h
CreateLeaf.h
ForEach.h
Functors.h
OperatorTags.h
PETE.h
Scalar.h
TreeNodes.h
TypeComputations.h
► Pools
► tests
test_pooled_memory.cpp
PointerPool.h
PooledData.h	Define a serialized buffer to store anonymous data
PooledMemory.h
► tests
makeRngSpdMatrix.cpp
makeRngSpdMatrix.hpp
test_dual_allocators_ohmms_containers.cpp
► Estimators
► tests
EstimatorManagerBaseTest.cpp
EstimatorManagerBaseTest.h
EstimatorManagerCrowdTest.cpp
EstimatorManagerCrowdTest.h
EstimatorManagerInputTest.cpp
EstimatorManagerInputTest.h
EstimatorManagerNewTest.cpp
EstimatorManagerNewTest.h
EstimatorTesting.cpp
EstimatorTesting.h
FakeEstimator.h
FakeOperatorEstimator.cpp
FakeOperatorEstimator.h
GenerateRandomParticleSets.cpp	Several ParticleSet functions use the global Random so we have to avoid the normal sequence of particleset state transforms and set particle positions explicitly
GenerateRandomParticleSets.h	Some ParticleSet functions use the global Random so we need some helper functions to avoid interminant test state when multiple tests are run from a single test program
InvalidMagnetizationDensityInput.h
InvalidOneBodyDensityMatricesInput.h
test_accumulator.cpp
test_EstimatorManagerCrowd.cpp
test_EstimatorManagerInput.cpp
test_EstimatorManagerInput.h
test_EstimatorManagerNew.cpp
test_InputSection.cpp
test_local_energy_est.cpp
test_MagnetizationDensity.cpp
test_MagnetizationDensityInput.cpp
test_manager.cpp
test_manager_mpi.cpp
test_MomentumDistribution.cpp
test_NESpaceGrid.cpp	This is a postfacto unit testing written for NESpaceGrid during porting of EnergyDensity to the batched version of the estimators
test_OneBodyDensityMatrices.cpp	Tests for the OneBodyDensityMatrices
test_OneBodyDensityMatricesInput.cpp
test_ParseGridInput.cpp	This unit test was added long after the initial implementation of this grid spec the "correct" values are produced from the ported code as the original code is design does not easy allow a unit test
test_PerParticleHamiltonianLogger.cpp
test_ReferencePoints.cpp	This is a postfacto unit testing written for reference points during porting of EnergyDensity to the batched version of the estimators
test_ReferencePointsInput.cpp
test_ScalarEstimatorInputs.cpp
test_SizeLimitedDataQueue.cpp
test_SpaceGridInput.cpp
test_SpinDensityInput.cpp
test_SpinDensityNew.cpp
test_trace_manager.cpp
ValidMagnetizationDensityInput.h
ValidMomentumDistributionInput.h
ValidOneBodyDensityMatricesInput.h
ValidReferencePointsInput.h
ValidScalarEstimatorInput.h
ValidSpaceGridInput.h
ValidSpinDensityInput.h
accumulators.h	Define and declare accumulator_set
BlockHistogram.h	Define a accumulator whose average is evaluated for a moving block of a fixed steps
CollectablesEstimator.cpp
CollectablesEstimator.h
CSEnergyEstimator.cpp
CSEnergyEstimator.h
EstimatorInput.cpp	Collected input checks common across estimators
EstimatorInput.h
EstimatorInputDelegates.h	Compilation units that construct QMCDriverInput need visibility to the actual input classes types in the delegation tree
EstimatorManagerBase.cpp
EstimatorManagerBase.h	Manager class of scalar estimators
EstimatorManagerCrowd.cpp
EstimatorManagerCrowd.h
EstimatorManagerInput.cpp
EstimatorManagerInput.h	Declares the list supported estimator input types and declares the input type for EstimatorManagerNew
EstimatorManagerNew.cpp
EstimatorManagerNew.h
InputSection.cpp
InputSection.h
LocalEnergyEstimator.cpp
LocalEnergyEstimator.h
LocalEnergyOnlyEstimator.h
MagnetizationDensity.cpp
MagnetizationDensity.h
MagnetizationDensityInput.cpp
MagnetizationDensityInput.h
MomentumDistribution.cpp
MomentumDistribution.h
MomentumDistributionInput.cpp
MomentumDistributionInput.h
NEReferencePoints.cpp
NEReferencePoints.h
NESpaceGrid.cpp
NESpaceGrid.h	This is the port of QMCHamiltonian/SpaceGrid to the new Estimator design
OneBodyDensityMatrices.cpp
OneBodyDensityMatrices.h
OneBodyDensityMatricesInput.cpp
OneBodyDensityMatricesInput.h
OperatorEstBase.cpp
OperatorEstBase.h
ParseGridInput.cpp
ParseGridInput.hpp	The AxisGrid data structure and the ParseGridInput factor parsing in a manner usable in acustom handler method of any InputSection subtype
PerParticleHamiltonianLogger.cpp
PerParticleHamiltonianLogger.h
PerParticleHamiltonianLoggerInput.cpp
PerParticleHamiltonianLoggerInput.h
ReferencePointsInput.cpp
ReferencePointsInput.h
RMCLocalEnergyEstimator.cpp
RMCLocalEnergyEstimator.h
ScalarEstimatorBase.h
ScalarEstimatorInputs.cpp
ScalarEstimatorInputs.h	This file contains the input classes for the supported "main estimator" classes derived from ScalarEstimatorBase
SelfHealingOverlap.cpp
SelfHealingOverlap.h
SelfHealingOverlapInput.h
SizeLimitedDataQueue.hpp
SpaceGridInput.cpp
SpaceGridInput.h
SpinDensityInput.cpp
SpinDensityInput.h
SpinDensityNew.cpp
SpinDensityNew.h
TraceManager.cpp
TraceManager.h
► io
► hdf
► tests
test_hdf_archive.cpp
test_hdf_error_suppression.cpp
test_hdf_hyperslab.cpp
test_hdf_multiarray.cpp
test_hdf_parallel.cpp
test_hdf_path.cpp
test_hdf_reshape.cpp
hdf_archive.cpp
hdf_archive.h
hdf_dataproxy.h
hdf_dataspace.h	Define h5_space_type to handle basic datatype for hdf5
hdf_datatype.h
hdf_double_hyperslab.h
hdf_error_suppression.h
hdf_hyperslab.h
hdf_multi.h
hdf_path.cpp
hdf_path.h
hdf_pete.h
hdf_stl.h
hdf_wrapper_functions.h	Free template functions wrapping HDF5 calls
HDFVersion.h
► OhmmsData
► tests
test_AttributeSet.cpp
test_FileUtility.cpp
test_ParameterSet.cpp
test_xml.cpp
AttributeSet.h
FileUtility.h
Libxml2Doc.cpp
Libxml2Doc.h
libxmldefs.cpp
libxmldefs.h	A collection of put/get functions to read from or write to a xmlNode defined in libxml2
OhmmsElementBase.h	Declaration of OhmmsElementBase and define xml-related macros
OhmmsParameter.h
ParameterSet.cpp
ParameterSet.h
RecordProperty.h
XMLParsingString.cpp
XMLParsingString.h	XMLNodeString convert xmlNode contents into a std::string XMLAttrString convert one xmlNode attribute into a std::string
► Message
► tests
test_communciate.cpp
test_mpi_exception_wrapper.cpp
AppAbort.cpp
AppAbort.h
catch_main.cpp
CommOperators.h
CommOperatorsMPI.h
CommOperatorsSingle.h
Communicate.cpp
Communicate.h
CommUtilities.h	Define convenience functions for mpi operations
MPIObjectBase.cpp
MPIObjectBase.h	Declaration of MPIObjectBase
UniformCommunicateError.h
► Numerics
► tests
test_bessel.cpp
test_cartesian_tensor.cpp
test_gaussian_basis.cpp
test_grid_functor.cpp
test_min_oned.cpp
test_one_dim_cubic_spline.cpp
test_OneDimCubicSplineLinearGrid.cpp
test_Quadrature.cpp
test_RotationMatrix3D.cpp
test_soa_cartesian_tensor.cpp
test_SplineBound.cpp
test_stdlib.cpp
test_transform.cpp
test_ylm.cpp
Bessel.h
BsplineOneDimSolvers.h
CartesianTensor.h
CubicBspline.h	Declaration of CubicBspline class
CubicBsplineGrid.h
determinant_operators.h
DeterminantOperators.h	Define determinant operators
ExpFitClass.h
GaussianBasisSet.h
GaussianTimesRN.h
GridTraits.h	Define data types for any GridType
LibxmlNumericIO.h
LinearFit.h
MatrixOperators.h
MinimizeOneDim.h
OneDimCubicSpline.h
OneDimCubicSplineLinearGrid.h
OneDimGridBase.h	Decalaration of One-Dimesional grids
OneDimGridFactory.cpp
OneDimGridFactory.h
OneDimGridFunctor.h
OneDimLinearSpline.h
OneDimNumGridFunctor.h	Definition of OneDimNumGridFunctor
OneDimQuinticSpline.h
Quadrature.h
RotationMatrix3D.h
SlaterBasisSet.h
SlaterTypeOrbital.h
SmoothFunctions.cpp
SmoothFunctions.hpp
SoaCartesianTensor.h
SoaSphericalTensor.cpp
SoaSphericalTensor.h
SphericalTensor.h
SplineBound.hpp
SplineSolvers.h
SymmetryOperations.h
Ylm.h
► Particle
► Lattice
► tests
test_CrystalLattice.cpp
test_LRBreakupParameters.cpp
test_ParticleBConds.cpp
CrystalLattice.cpp	Member function definitions of CrystalLattice<T,D>, included by CrystalLattice.h
CrystalLattice.h	Declaration of CrystalLattice<T,D>
LatticeAnalyzer.h
LRBreakupParameters.h
ParticleBConds.h
ParticleBConds2D.h
ParticleBConds3D.h
ParticleBConds3DSoa.h
► LongRange
► tests
test_ewald3d.cpp
test_kcontainer.cpp
test_lrhandler.cpp
test_srcoul.cpp
test_StructFact.cpp
test_temp.cpp
coulomb_types.h
EwaldHandler2D.cpp
EwaldHandler2D.h
EwaldHandler3D.cpp
EwaldHandler3D.h
EwaldHandlerQuasi2D.cpp
EwaldHandlerQuasi2D.h
KContainer.cpp
KContainer.h
LPQHIBasis.cpp
LPQHIBasis.h
LPQHISRCoulombBasis.cpp
LPQHISRCoulombBasis.h
LRBasis.h
LRBreakup.h
LRCoulombSingleton.cpp
LRCoulombSingleton.h	Define a LRHandler with two template parameters
LRHandlerBase.h	Define LRHandlerBase and DummyLRHandler<typename Func>
LRHandlerSRCoulomb.h	Define a LRHandler with two template parameters
LRHandlerTemp.h	Define a LRHandler with two template parameters
LRRPABFeeHandlerTemp.h
LRRPAHandlerTemp.h
StructFact.cpp
StructFact.h
► ParticleBase
► tests
test_attrib_ops.cpp
test_particle_attrib.cpp
test_random_seq.cpp
ParticleAttrib.cpp
ParticleAttrib.h	Declaraton of ParticleAttrib<T> derived from Vector
ParticleAttribOps.h	Declaraton of ParticleAttrib<T>
ParticleUtility.h
PosUnit.h
RandomSeqGenerator.h
RandomSeqGeneratorGlobal.h
► ParticleIO
► tests
test_lattice_parser.cpp
test_xml_io.cpp
test_xml_mass.cpp
LatticeIO.cpp
LatticeIO.h
XMLParticleIO.cpp
XMLParticleIO.h
► tests
MinimalParticlePool.h
test_distance_table.cpp
test_DTModes.cpp
test_MCCoords.cpp
test_particle_pool.cpp
test_ParticleSet.cpp
test_sample_stack.cpp
test_SoaDistanceTableAA.cpp
test_VirtualParticleSet.cpp
test_walker.cpp
createDistanceTable.h
createDistanceTableAA.cpp
createDistanceTableAAOMPTarget.cpp
createDistanceTableAB.cpp
createDistanceTableABOMPTarget.cpp
DistanceTable.h
DTModes.h
DynamicCoordinates.h
DynamicCoordinatesBuilder.cpp
DynamicCoordinatesBuilder.h
FastParticleOperators.h	Template functions to support conversion and handling of boundary conditions
HDFWalkerInput_0_4.cpp
HDFWalkerInput_0_4.h
HDFWalkerInputManager.cpp
HDFWalkerInputManager.h
HDFWalkerIO.h
HDFWalkerOutput.cpp	Definition of HDFWalkerOuput and other support class and functions
HDFWalkerOutput.h
InitMolecularSystem.cpp	Implements InitMolecuarSystem operators
InitMolecularSystem.h	Declaration of InitMolecularSystem
MCCoords.cpp
MCCoords.hpp
MCSample.h	Stores particle configurations for later use in DMC and wavefunction optimization
MCWalkerConfiguration.cpp
MCWalkerConfiguration.h	Declaration of a MCWalkerConfiguration
NeighborLists.h
ParticleSet.BC.cpp	Definition of functions controlling Boundary Conditions
ParticleSet.cpp
ParticleSet.h
ParticleSetPool.cpp	Implements ParticleSetPool operators
ParticleSetPool.h	Declaration of ParticleSetPool
ParticleTags.cpp
ParticleTags.h
PSdispatcher.cpp
PSdispatcher.h
RealSpacePositions.h
RealSpacePositionsOMPTarget.h
Reptile.h
SampleStack.cpp
SampleStack.h	Stores particle configurations for later use in DMC and wavefunction optimization
SimulationCell.cpp
SimulationCell.h
SoaDistanceTableAA.h
SoaDistanceTableAAOMPTarget.h
SoaDistanceTableAB.h
SoaDistanceTableABOMPTarget.h
SpeciesSet.cpp
SpeciesSet.h
VirtualParticleSet.cpp	A proxy class to the quantum ParticleSet
VirtualParticleSet.h	A proxy class to the quantum ParticleSet
Walker.h
WalkerConfigurations.cpp
WalkerConfigurations.h	Declaration of a WalkerConfigurations
► Platforms
► CPU
► SIMD
algorithm.hpp	SIMD version of functions in algorithm
aligned_allocator.hpp
inner_product.hpp
Mallocator.hpp
vmath.hpp
BLAS.hpp
Blasf.h
BlasThreadingEnv.cpp
BlasThreadingEnv.h
e2iphi.h
math.cpp
math.hpp
OMPThreadCountProtectorLA.cpp
OMPThreadCountProtectorLA.hpp
► CUDA
AccelBLAS_CUDA.hpp
cuBLAS.hpp
cuBLAS_missing_functions.hpp
CUDAallocator.cpp
CUDAallocator.hpp	This file provides three C++ memory allocators using CUDA specific memory allocation functions
CUDADeviceManager.cpp
CUDADeviceManager.h
CUDAerror.h
CUDAfill.cpp
CUDAfill.hpp
CUDAruntime.cpp
CUDAruntime.hpp	Handle CUDA/HIP runtime selection
CUDATypeMapping.hpp
cusolver.hpp
QueueCUDA.hpp
► Host
determineDefaultDeviceNum.h
InfoStream.cpp
InfoStream.h	Declaration of InfoStream class
OutputManager.cpp
OutputManager.h	Declaration of OutputManager class
sysutil.cpp
sysutil.h
► OMPTarget
AccelBLAS_OMPTarget.hpp
OffloadAlignedAllocators.hpp
OMPallocator.cpp
OMPallocator.hpp
ompBLAS.cpp
ompBLAS.hpp
OMPDeviceManager.cpp
OMPDeviceManager.h
ompReductionComplex.hpp
OMPstd.hpp
OMPTargetMath.hpp	Handle math function mapping inside OpenMP offload regions
QueueOMPTarget.hpp
test_user_defined_reduction_complex.cpp
► ROCm
cuda2hip.h
hipBLAS.cpp
hipBLAS.hpp
hipblasTypeMapping.hpp
rocsolver.hpp
► SYCL
AccelBLAS_SYCL.hpp
QueueSYCL.hpp
SYCLallocator.cpp
SYCLallocator.hpp	This file provides three C++ memory allocators using SYCL specific memory allocation functions
syclBLAS.cpp
syclBLAS.hpp
SYCLDeviceManager.cpp
SYCLDeviceManager.h
SYCLruntime.cpp
SYCLruntime.hpp
syclSolver.hpp
► tests
► CPU
test_aligned_allocator.cpp
test_e2iphi.cpp
test_math.cpp
► CUDA
test_CUDAallocator.cpp
► OMPTarget
test_class_member.cpp
test_deep_copy.cpp
test_math.cpp
test_ompBLAS.cpp
test_runtime_mem.cpp
► SYCL
test_SYCLallocator.cpp
test_syclBLAS.cpp
test_AccelBLAS.cpp
test_PlatformSelector.cpp
AccelBLAS.hpp
AccelBLASHandle.hpp
allocator_traits.hpp
DeviceManager.cpp
DeviceManager.h
DualAllocator.cpp
DualAllocator.hpp
DualAllocatorAliases.hpp	These allocators are to make code that should be generic with the respect to accelerator code flavor actually so, but only through configuration time switches
MemoryUsage.cpp
MemoryUsage.h
PinnedAllocator.h
PlatformKinds.hpp
PlatformSelector.cpp
PlatformSelector.hpp
Queue.hpp
QueueAliases.hpp
► QMCApp
qmcapp.cpp	Main function for QMC simulation
QMCAppBase.cpp
QMCAppBase.h
QMCMain.cpp	Implments QMCMain operators
QMCMain.h	Declaration of QMCMain class
► QMCDrivers
► CorrelatedSampling
CSUpdateBase.cpp
CSUpdateBase.h	Definition of CSVUpdateBase
CSVMC.cpp
CSVMC.h	Definition of CSVMC
CSVMCUpdateAll.cpp
CSVMCUpdateAll.h	Definition of CSVMCUpdateAll
CSVMCUpdatePbyP.cpp
CSVMCUpdatePbyP.h
► DMC
DMC.cpp
DMC.h	Define OpenMP-able DMC Driver
DMCBatched.cpp
DMCBatched.h
DMCDriverInput.cpp
DMCDriverInput.h
DMCFactory.cpp
DMCFactory.h
DMCFactoryNew.cpp
DMCFactoryNew.h
DMCRefEnergy.cpp
DMCRefEnergy.h
DMCRefEnergyScheme.h
DMCUpdateAll.cpp
DMCUpdateAll.h
DMCUpdatePbyP.h
DMCUpdatePbyPFast.cpp
DMCUpdatePbyPL2.cpp
DMCUpdatePbyPL2.h
SODMCUpdatePbyP.h
SODMCUpdatePbyPFast.cpp
WalkerControl.cpp
WalkerControl.h
WalkerControlFactory.cpp
WalkerControlFactory.h
WalkerControlMPI.cpp
WalkerControlMPI.h
WalkerReconfiguration.cpp
WalkerReconfiguration.h
WalkerReconfigurationMPI.cpp
WalkerReconfigurationMPI.h
► GreenFunctionModifiers
DriftModifierBase.h
DriftModifierBuilder.cpp
DriftModifierBuilder.h
DriftModifierUNR.cpp
DriftModifierUNR.h
► LMYEngineInterface
LMYE_QMCCostFunction.cpp
LMYE_QMCCostFunctionBatched.cpp
► Optimizers
DescentEngine.cpp
DescentEngine.h
HybridEngine.cpp
HybridEngine.h
OptimizerTypes.h
► RMC
RMC.cpp
RMC.h
RMCFactory.cpp
RMCFactory.h
RMCUpdateAll.cpp
RMCUpdateAll.h
RMCUpdatePbyP.cpp
RMCUpdatePbyP.h
► tests
diamond_fill_data.h
FillData.h
QMCDriverNewTestWrapper.h
SetupDMCTest.h
SetupPools.cpp
SetupPools.h
test_clone_manager.cpp
test_ContextForSteps.cpp
test_Crowd.cpp
test_DescentEngine.cpp
test_dmc.cpp
test_dmc_driver.cpp
test_DMCBatched.cpp
test_drift.cpp
test_Eigensolver.cpp
test_EngineHandle.cpp
test_fixed_node_branch.cpp
test_HybridEngine.cpp
test_LinearMethod.cpp
test_LMYEngine.cpp
test_MCPopulation.cpp
test_QMCCostFunctionBase.cpp
test_QMCCostFunctionBatched.cpp
test_QMCDriverFactory.cpp
test_QMCDriverInput.cpp
test_QMCDriverNew.cpp
test_SFNBranch.cpp
test_SimpleFixedNodeBranch.cpp
test_TauParams.cpp
test_vmc.cpp
test_vmc_driver.cpp
test_VMCBatched.cpp
test_VMCDriverInput.cpp
test_VMCFactoryNew.cpp
test_walker_control.cpp
test_WalkerControl.cpp
test_WalkerControl.h
test_WalkerLogCollector.cpp
test_WFOptDriverInput.cpp
ValidQMCInputSections.h	Avoids many repeated xml heredoc sections
WalkerConsumer.h
► VMC
SOVMCUpdateAll.cpp
SOVMCUpdateAll.h
SOVMCUpdatePbyP.cpp
SOVMCUpdatePbyP.h
VMC.cpp
VMC.h
VMCBatched.cpp
VMCBatched.h
VMCDriverInput.cpp
VMCDriverInput.h
VMCFactory.cpp
VMCFactory.h
VMCFactoryNew.cpp
VMCFactoryNew.h
VMCUpdateAll.cpp
VMCUpdateAll.h
VMCUpdatePbyP.cpp
VMCUpdatePbyP.h
► WFOpt
CostFunctionCrowdData.cpp
CostFunctionCrowdData.h
Eigensolver.cpp
Eigensolver.h
EngineHandle.h
GradientTest.cpp
GradientTest.h	Tests for variational parameter derivatives
GradientTestInput.cpp
GradientTestInput.h
HamiltonianRef.cpp
HamiltonianRef.h
LinearMethod.cpp
LinearMethod.h	LinearMethod related functions
OutputMatrix.cpp	Output the Hamiltonian and overlap matrices from linear method
OutputMatrix.h	Output the Hamiltonian and overlap matrices from linear method
QMCCostFunction.cpp
QMCCostFunction.h
QMCCostFunctionBase.cpp
QMCCostFunctionBase.h
QMCCostFunctionBatched.cpp
QMCCostFunctionBatched.h
QMCFixedSampleLinearOptimize.cpp
QMCFixedSampleLinearOptimize.h	Definition of QMCDriver which performs VMC and optimization
QMCFixedSampleLinearOptimizeBatched.cpp
QMCFixedSampleLinearOptimizeBatched.h	Definition of QMCDriver which performs VMC and optimization
QMCWFOptFactoryNew.cpp
QMCWFOptFactoryNew.h
WFOptDriverInput.cpp
WFOptDriverInput.h
BranchIO.cpp
BranchIO.h
CloneManager.cpp
CloneManager.h	Manager class to handle multiple threads
ContextForSteps.cpp
ContextForSteps.h
Crowd.cpp
Crowd.h
DriftOperators.h
DriverDebugChecks.h
DriverTraits.h
DriverWalkerTypes.h	Driver level walker (DriverWalker) related data structures
InputTypes.hpp
MCPopulation.cpp
MCPopulation.h
MultiWalkerDispatchers.h
QMCDriver.cpp
QMCDriver.h	Declaration of QMCDriver
QMCDriverFactory.cpp	Implments QMCMain operators
QMCDriverFactory.h
QMCDriverInput.cpp
QMCDriverInput.h
QMCDriverInterface.h
QMCDriverNew.cpp
QMCDriverNew.h	Declaration of QMCDriverNew
QMCUpdateBase.cpp
QMCUpdateBase.h	Declare QMCUpdateBase class
SFNBranch.cpp
SFNBranch.h
SimpleFixedNodeBranch.cpp
SimpleFixedNodeBranch.h	Declare a handler of DMC branching
TauParams.hpp
WalkerControlBase.cpp
WalkerControlBase.h
WalkerElementsRef.h
WalkerLogBuffer.cpp
WalkerLogBuffer.h
WalkerLogCollector.cpp
WalkerLogCollector.h
WalkerLogInput.h
WalkerLogManager.cpp
WalkerLogManager.h
WalkerProperties.h
WaveFunctionTester.cpp
WaveFunctionTester.h
► QMCHamiltonians
► tests
MinimalHamiltonianPool.h
soecp_eval_reference.cpp
test_bare_kinetic.cpp
test_coulomb_pbcAA.cpp
test_coulomb_pbcAA_ewald.cpp
test_coulomb_pbcAB.cpp
test_coulomb_pbcAB_ewald.cpp
test_density_estimator.cpp
test_ecp.cpp
test_ewald2d.cpp
test_ewald_quasi2d.cpp
test_EwaldRef.cpp
test_force.cpp
test_force_ewald.cpp
test_hamiltonian_factory.cpp
test_hamiltonian_pool.cpp
test_ion_derivs.cpp
test_Listener.cpp
test_NonLocalECPotential.cpp
test_NonLocalTOperator.cpp
test_ObservableHelper.cpp
test_PairCorrEstimator.cpp
test_QMCHamiltonian.cpp
test_RotatedSPOs_NLPP.cpp
test_SkAllEstimator.cpp
test_SOECPotential.cpp
test_spacewarp.cpp
test_stress.cpp
TestListenerFunction.h
ACForce.cpp	Implementation of ACForce, Assaraf-Caffarel ZVZB style force estimation
ACForce.h	Declaration of ACForce, Assaraf-Caffarel ZVZB style force estimation
BareForce.cpp
BareForce.h
BareKineticEnergy.cpp
BareKineticEnergy.h
BareKineticHelper.h
ChiesaCorrection.cpp
ChiesaCorrection.h
ConservedEnergy.h
CoulombPBCAA.cpp
CoulombPBCAA.h
CoulombPBCAB.cpp
CoulombPBCAB.h
CoulombPotential.h
CoulombPotentialFactory.cpp
DensityEstimator.cpp
DensityEstimator.h
DensityMatrices1B.cpp
DensityMatrices1B.h
ECPComponentBuilder.1.cpp
ECPComponentBuilder.2.cpp
ECPComponentBuilder.cpp
ECPComponentBuilder.h	Declaration of a builder class for an ECP component for an ionic type
ECPComponentBuilder_L2.cpp
ECPotentialBuilder.cpp
ECPotentialBuilder.h
EnergyDensityEstimator.cpp
EnergyDensityEstimator.h
EwaldRef.cpp
EwaldRef.h	Computes Ewald sums of the potential energy to a given tolerance for arbitrary collections of charges
ForceBase.cpp
ForceBase.h
ForceCeperley.cpp
ForceCeperley.h
ForceChiesaPBCAA.cpp
ForceChiesaPBCAA.h
ForwardWalking.cpp
ForwardWalking.h	Declarations of ForwardWalking
GridExternalPotential.cpp
GridExternalPotential.h
HamiltonianFactory.cpp	Manage instantiation of Coulomb-related potentials
HamiltonianFactory.h	Declaration of a HamiltonianFactory
HamiltonianPool.cpp	Implements HamiltonianPool operators
HamiltonianPool.h	Declaration of HamiltonianPool
HarmonicExternalPotential.cpp
HarmonicExternalPotential.h
Hdispatcher.cpp
Hdispatcher.h
L2Potential.cpp
L2Potential.h
LatticeDeviationEstimator.cpp
LatticeDeviationEstimator.h
Listener.hpp	Listener types that allow Estimators to register with QMCHamiltonian to have "trace" values from operators reported
LocalECPotential.cpp
LocalECPotential.h
MomentumEstimator.cpp
MomentumEstimator.h
MPC.cpp
MPC.h
NLPP.h
NLPPJob.h
NonLocalData.h
NonLocalECPComponent.cpp
NonLocalECPComponent.h
NonLocalECPotential.cpp
NonLocalECPotential.deriv.cpp
NonLocalECPotential.h
NonLocalTOperator.cpp	Definition of NonLocalTOperator
NonLocalTOperator.h	Declaration of NonLocalTOperator
ObservableHelper.cpp	Definition of ObservableHelper class
ObservableHelper.h	Declaration of ObservableHelper and other helper class for observables
OperatorBase.cpp	Definition of OperatorBase
OperatorBase.h	Declaration of OperatorBase
OrbitalImages.cpp
OrbitalImages.h
PairCorrEstimator.cpp
PairCorrEstimator.h
Pressure.h
QMCHamiltonian.cpp
QMCHamiltonian.h	Declaration of QMCHamiltonian
RandomRotationMatrix.h
ReferencePoints.cpp
ReferencePoints.h
SelfHealingOverlapLegacy.cpp
SelfHealingOverlapLegacy.h
SkAllEstimator.cpp
SkAllEstimator.h	Declare SkAllEstimator
SkEstimator.cpp
SkEstimator.h	Declare SkEstimator
SkPot.cpp
SkPot.h	Declare SkPot
SOECPComponent.cpp
SOECPComponent.h
SOECPotential.cpp
SOECPotential.h
SpaceGrid.cpp
SpaceGrid.h
SpaceWarpTransformation.cpp
SpaceWarpTransformation.h
SpeciesKineticEnergy.cpp
SpeciesKineticEnergy.h
SpinDensity.cpp
SpinDensity.h
StaticStructureFactor.cpp
StaticStructureFactor.h
StressPBC.cpp
StressPBC.h
► QMCTools
► ppconvert
► src
► common
AtomBase.h
Blitz.h
CoulombPot.h
CubicSplineCommon.h
DFTAtom.h
Fitting.h
Functionals.h
GeneralPot.h
GKIntegration.h
Grid.h
IO.h
IOASCII.h
IOBase.h
IOVar.h
IOVarASCII.h
IOVarBase.h
MatrixOps.h
NLPP.h
NonlinearFit.h
OptimizedBreakup.h
Potential.h
PotentialBase.h
RadialWF.h
RungeKutta.h
ScreenedPot.h
SplinePot.h
Standard.h
VectorOps.h
config.h
CubicSpline.h
GeneralGrid.h
NLPPClass.h
ParseCommand.h
ParserClass.h
XMLWriterClass2.h
► QMCFiniteSize
FSUtilities.cpp
FSUtilities.h
QMCFiniteSize.cpp
QMCFiniteSize.h
SkParserASCII.cpp
SkParserASCII.h
SkParserBase.cpp
SkParserBase.h
SkParserHDF5.cpp
SkParserHDF5.h
SkParserScalarDat.cpp
SkParserScalarDat.h
► tests
test_qmcfstool.cpp
check-affinity.cpp
convert4qmc.cpp
convertpw4qmc.cpp
DiracParser.cpp
DiracParser.h
FftContainer.h
GamesAsciiParser.cpp
GamesAsciiParser.h
GaussianFCHKParser.cpp
GaussianFCHKParser.h
getSupercell.cpp
LCAOHDFParser.cpp
LCAOHDFParser.h
qmc-extract-eshdf-kvectors.cpp
qmcfinitesize.cpp
QMCGaussianParserBase.cpp
QMCGaussianParserBase.h
QPParser.cpp
QPParser.h
RMGParser.cpp
RMGParser.h
WriteEshdf.cpp
WriteEshdf.h
XmlRep.cpp
XmlRep.h
► QMCWaveFunctions
► BsplineFactory
ApplyPhaseC2C.hpp
ApplyPhaseC2R.hpp
BsplineReader.cpp	Implement super function
BsplineReader.h	Base class to read data and manage spline tables
BsplineSet.h	BsplineSet is a SPOSet derived class and serves as a base class for B-spline SPO C2C/C2R/R2R implementation
contraction_helper.hpp
createBsplineComplex.cpp
createBsplineReader.h
createBsplineReal.cpp
einspline_helper.hpp
EinsplineSetBuilder.h	Builder class for einspline-based SPOSet objects
EinsplineSetBuilder_createSPOs.cpp
EinsplineSetBuilderCommon.cpp	Instantiates the static data Implements member functions of EinsplineSetBuilder
EinsplineSetBuilderESHDF.fft.cpp
EinsplineSpinorSetBuilder.cpp
EinsplineSpinorSetBuilder.h	Derives EinsplineSetBuilder
HybridRepCenterOrbitals.cpp
HybridRepCenterOrbitals.h	Hybrid representation atomic centered orbitals
HybridRepCplx.h	Hold HybridRepCplx
HybridRepReal.h	Hold HybridRepReal
HybridRepSetReader.cpp	Derived from SplineSetReader
HybridRepSetReader.h	Derived from BsplineReader
OneSplineOrbData.cpp
OneSplineOrbData.hpp
SplineC2C.cpp
SplineC2C.h	Class to handle complex splines to complex orbitals with splines of arbitrary precision
SplineC2COMPTarget.cpp
SplineC2COMPTarget.h	Class to handle complex splines to complex orbitals with splines of arbitrary precision splines storage and computation is offloaded to accelerators using OpenMP target
SplineC2R.cpp
SplineC2R.h	Class to handle complex splines to real orbitals with splines of arbitrary precision
SplineC2ROMPTarget.cpp
SplineC2ROMPTarget.h	Class to handle complex splines to real orbitals with splines of arbitrary precision splines storage and computation is offloaded to accelerators using OpenMP target
SplineOMPTargetMultiWalkerMem.h
SplineR2R.cpp
SplineR2R.h
SplineSetReader.cpp
SplineSetReader.h	The most general reader class for the following classes using the full single grid for the supercell
► detail
► CUDA
AccelMatrixUpdateCUDA.hpp
cuBLAS_LU.hpp	At the qmcplusplus cuBLAS_LU level all *, **, *[] are assumed to be to device addresses
delayed_update_helper.h
matrix_update_helper.hpp
► OMPTarget
AccelMatrixUpdateOMPTarget.hpp
► SYCL
AccelMatrixUpdateSYCL.hpp
matrix_update_helper.cpp
matrix_update_helper.hpp
sycl_determinant_helper.cpp
sycl_determinant_helper.hpp
AccelMatrixUpdate.hpp
► ElectronGas
FreeOrbital.cpp
FreeOrbital.h
FreeOrbitalBuilder.cpp
FreeOrbitalBuilder.h
HEGGrid.h
► Fermion
Backflow_ee.h
Backflow_ee_kSpace.h
Backflow_eI.h
Backflow_eI_spin.h
BackflowBuilder.cpp
BackflowBuilder.h
BackflowFunctionBase.h
BackflowTransformation.cpp
BackflowTransformation.h
ci_configuration.h
ci_configuration2.h
cuSolverInverter.hpp
DelayedUpdate.h
DelayedUpdateBatched.h
DelayedUpdateCUDA.h
DelayedUpdateSYCL.h
DiracDeterminant.cpp
DiracDeterminant.h	Declaration of DiracDeterminant with a S(ingle)P(article)O(rbital)Set
DiracDeterminantBase.h	Declaration of DiracDeterminantBase with a S(ingle)P(article)O(rbital)Set
DiracDeterminantBatched.cpp
DiracDeterminantBatched.h	Declaration of DiracDeterminantBatched with a S(ingle)P(article)O(rbital)Set
DiracDeterminantWithBackflow.cpp
DiracDeterminantWithBackflow.h	Declaration of DiracDeterminantWithBackflow with a S(ingle)P(article)O(rbital)Set
DiracMatrix.h
DiracMatrixComputeCUDA.hpp
DiracMatrixComputeOMPTarget.hpp
MultiDiracDeterminant.2.cpp	Implement build functions: Function bodies are too big to be in a header file
MultiDiracDeterminant.cpp
MultiDiracDeterminant.h
MultiSlaterDetTableMethod.cpp
MultiSlaterDetTableMethod.h
PrefetchedRange.h
rocSolverInverter.hpp
SlaterDet.cpp
SlaterDet.h
SlaterDetBuilder.cpp
SlaterDetBuilder.h
SlaterDetWithBackflow.cpp
SlaterDetWithBackflow.h
SmallMatrixDetCalculator.h
syclSolverInverter.hpp
► HarmonicOscillator
SHOSet.cpp
SHOSet.h
SHOSetBuilder.cpp
SHOSetBuilder.h
► Jastrow
BsplineFunctor.cpp
BsplineFunctor.h
CountingGaussian.h
CountingGaussianRegion.h
CountingJastrow.h
CountingJastrowBuilder.cpp
CountingJastrowBuilder.h
eeI_JastrowBuilder.cpp
eeI_JastrowBuilder.h
FakeFunctor.h	FakeFunctor for testing purpose
J1OrbitalSoA.cpp
J1OrbitalSoA.h
J1Spin.h
J2KECorrection.h
JastrowBuilder.cpp
JastrowBuilder.h
JeeIOrbitalSoA.h
kSpaceJastrow.cpp
kSpaceJastrow.h	Declaration of Long-range TwoBody Jastrow
kSpaceJastrowBuilder.cpp
kSpaceJastrowBuilder.h
LRBreakupUtilities.h	Define a LRHandler with two template parameters
PadeFunctors.h	Functors which implement Pade functions
PolynomialFunctor3D.h
RadialJastrowBuilder.cpp
RadialJastrowBuilder.h
RPAJastrow.cpp	Definitions of RPAJastrow
RPAJastrow.h
ShortRangeCuspFunctor.h	Functor designed to encode short-ranged structure near a nuclear cusp
SplineFunctors.h
TwoBodyJastrow.cpp
TwoBodyJastrow.h
UserFunctor.h	User-defined functor
► LCAO
AOBasisBuilder.cpp
AOBasisBuilder.h
CuspCorrection.h	Corrections to electron-nucleus cusp for all-electron molecular calculations
CuspCorrectionConstruction.cpp
CuspCorrectionConstruction.h
LCAOrbitalBuilder.cpp
LCAOrbitalBuilder.h
LCAOrbitalSet.cpp
LCAOrbitalSet.h
LCAOrbitalSetWithCorrection.cpp
LCAOrbitalSetWithCorrection.h
LCAOSpinorBuilder.cpp
LCAOSpinorBuilder.h
MultiFunctorAdapter.h
MultiQuinticSpline1D.cpp
MultiQuinticSpline1D.h	Assume that coeffs.D1 and the LogLightGrid r_values.size() are equal Therefore r must be < r_max
RadialOrbitalSetBuilder.h
SoaAtomicBasisSet.h
SoaCuspCorrection.cpp
SoaCuspCorrection.h
SoaCuspCorrectionBasisSet.h	Convert CorrectingOrbitalBasisSet using MultiQuinticSpline1D<T>
SoaLocalizedBasisSet.cpp
SoaLocalizedBasisSet.h	A derived class from BasisSetBase
► PlaneWave
PWBasis.cpp	Definition of member functions of Plane-wave basis set
PWBasis.h	Declaration of Plane-wave basis set
PWOrbitalSet.cpp
PWOrbitalSet.h	Definition of member functions of Plane-wave basis set
PWOrbitalSetBuilder.cpp	Definition of a builder class for PWOrbitalSet
PWOrbitalSetBuilder.h	Declaration of a builder class for PWOrbitalSet
PWParameterSet.cpp	Utility class to handle hdf5
PWParameterSet.h
PWRealOrbitalSet.cpp	Declaration of the member functions of PWRealOrbitalSet
PWRealOrbitalSet.h	Define PWRealOrbitalSet derived from SPOSet
► tests
benchmark_cuSolverInverter.cpp
benchmark_DiracMatrixComputeCUDA.cpp	This implements micro benchmarking on DiracMatrixComputeCUDA.hpp Currently it also benchmarks the same size matrix's and batch sizes using the Legacy DiracMatrix serially
benchmark_rocSolverInverter.cpp
ConstantSPOSet.cpp
ConstantSPOSet.h
createTestMatrix.h
FakeSPO.cpp
FakeSPO.h
MinimalWaveFunctionPool.h
test_2d_jastrow.cpp
test_cartesian_ao.cpp
test_ci_configuration.cpp
test_CompositeSPOSet.cpp
test_ConstantSPOSet.cpp
test_counting_jastrow.cpp
test_cuBLAS_LU.cpp	These are unit tests for the low level LU factorization used by the full inversion and calculation of log determinant for dirac determinants
test_cuSolverInverter.cpp
test_DiracDeterminant.cpp
test_DiracDeterminantBatched.cpp
test_DiracMatrix.cpp
test_DiracMatrixComputeCUDA.cpp
test_DiracMatrixComputeOMPTarget.cpp
test_einset.cpp
test_einset_NiO_a16.cpp
test_einset_spinor.cpp
test_example_he.cpp
test_hybridrep.cpp
test_J1_bspline.cpp
test_J1OrbitalSoA.cpp
test_J1Spin.cpp
test_J2_bspline.cpp
test_J2_derivatives.cpp
test_kspace_jastrow.cpp
test_lattice_gaussian.cpp
test_LCAO_diamondC_2x1x1.cpp
test_LCAOrbitalBuilder.cpp
test_MO.cpp
test_MO_spinor.cpp
test_multi_dirac_determinant.cpp
test_multi_slater_determinant.cpp
test_multiquintic_spline.cpp
test_NaNguard.cpp
test_OptimizableObject.cpp
test_pade_jastrow.cpp
test_polynomial_eeI_jastrow.cpp
test_pw.cpp
test_pyscf_complex_MO.cpp
test_rocSolverInverter.cpp
test_RotatedSPOs.cpp
test_RotatedSPOs_LCAO.cpp
test_rpa_jastrow.cpp
test_short_range_cusp_jastrow.cpp
test_SlaterDet.cpp
test_soa_cusp_corr.cpp
test_spline_applyrotation.cpp
test_spo_collection_input_LCAO_xml.cpp
test_spo_collection_input_MSD_LCAO_h5.cpp
test_spo_collection_input_spline.cpp
test_syclSolverInverter.cpp
test_TrialWaveFunction.cpp
test_TrialWaveFunction_diamondC_2x1x1.cpp
test_TrialWaveFunction_He.cpp
test_TWFGrads.cpp
test_user_jastrow.cpp
test_variable_set.cpp
test_wavefunction_factory.cpp
test_wavefunction_pool.cpp
AGPDeterminant.cpp
AGPDeterminant.h	Declaration of AGPDeterminant for pairing orbitals
AGPDeterminantBuilder.cpp	Definition of three-body jastrow of Geminal functions
AGPDeterminantBuilder.h	Declaration of a builder class for AGPDeterminant
BandInfo.cpp
BandInfo.h	Define helper class to sort bands according to the band and twist and functions
BasisSetBase.h	Declaration of a base class of BasisSet
CompositeSPOSet.cpp
CompositeSPOSet.h
ConstantOrbital.h
ExampleHeBuilder.cpp	Example builder for simple He wavefunction
ExampleHeBuilder.h	Example builder for simple He wavefunction
ExampleHeComponent.cpp
ExampleHeComponent.h	An example wavefunction component for a simple wavefunction for a helium atom
LatticeGaussianProduct.cpp
LatticeGaussianProduct.h	Simple gaussian functions used for orbitals for ions
LatticeGaussianProductBuilder.cpp
LatticeGaussianProductBuilder.h
LinearOrbital.h
NaNguard.cpp
NaNguard.h
OptimizableFunctorBase.cpp
OptimizableFunctorBase.h	Define a base class for one-dimensional functions with optimizable variables
OptimizableObject.h	Declaration of OptimizableObject
OrbitalSetTraits.h
RotatedSPOs.cpp
RotatedSPOs.h
SpinorSet.cpp
SpinorSet.h
SPOInfo.cpp
SPOInfo.h
SPOSet.cpp
SPOSet.h
SPOSetBuilder.cpp
SPOSetBuilder.h	Declaration of a base class of SPOSet Builders
SPOSetBuilderFactory.cpp
SPOSetBuilderFactory.h
SPOSetInfo.cpp
SPOSetInfo.h
SPOSetInputInfo.cpp
SPOSetInputInfo.h
SPOSetScanner.h
TrialWaveFunction.cpp
TrialWaveFunction.h	Declaration of a TrialWaveFunction
TWFdispatcher.cpp
TWFdispatcher.h
TWFFastDerivWrapper.cpp
TWFFastDerivWrapper.h
TWFGrads.cpp
TWFGrads.hpp
VariableSet.cpp
VariableSet.h
WaveFunctionComponent.cpp
WaveFunctionComponent.h	Declaration of WaveFunctionComponent
WaveFunctionComponentBuilder.cpp	Initialization of static data members for wavefunction-related tags
WaveFunctionComponentBuilder.h	Declaration of the base class for many-body wavefunction
WaveFunctionFactory.cpp	Definition of a WaveFunctionFactory
WaveFunctionFactory.h	Declaration of a WaveFunctionFactory
WaveFunctionPool.cpp	Implements WaveFunctionPool operators
WaveFunctionPool.h	Declaration of WaveFunctionPool
WaveFunctionTypes.hpp
► type_traits
► tests
test_complex_helper.cpp
test_qmctypes.cpp
test_template_types.cpp
complex_help.hpp
container_proxy.h
container_traits.h
container_traits_multi.h
container_traits_ohmms.h
ConvertToReal.h
DataLocality.h
QMCTypes.h
RefVectorWithLeader.h
template_types.hpp
type_manipulation.hpp
type_mapping.hpp
variant_help.hpp	A collection of functions to help with the use of variants
► Utilities
► for_testing
checkMatrix.cpp
checkMatrix.hpp
MatrixAccessor.hpp
NativeInitializerPrint.hpp	The operator<< functions provide output for data structures that can be used to directly initialize them in test code
RandomForTest.cpp
RandomForTest.h
► tests
► for_testing
test_checkMatrix.cpp	Tests checkMatrix and MatrixAccessor
test_RandomForTest.cpp
test_FakeRandom.cpp
test_infostream.cpp
test_ModernStringUtils.cpp
test_output_manager.cpp
test_parser.cpp
test_partition.cpp
test_prime_set.cpp
test_project_data.cpp
test_RandomForTest.cpp
test_ResourceCollection.cpp
test_rng.cpp
test_rng_control.cpp
test_runtime_manager.cpp
test_StdRandom.cpp
test_StlPrettyPrint.cpp
test_string_utils.cpp
test_timer.cpp
Clock.cpp
Clock.h
FairDivide.h	A collection of functions for dividing fairly
FakeRandom.cpp
FakeRandom.h
IteratorUtility.h
ModernStringUtils.cpp
ModernStringUtils.hpp
MPIExceptionWrapper.hpp
NewTimer.cpp	Implements NewTimer member functions
NewTimer.h	NewTimer class various high-resolution timers
OhmmsObject.cpp	Definitions of the member functions of OhmmsObject
OhmmsObject.h	Declaration of OhmmsObject
PrimeNumberSet.h	Define a class to generate prime numbers for random number generators
ProgressReportEngine.cpp
ProgressReportEngine.h	Declaration of ProgressReportEngine
ProjectData.cpp
ProjectData.h
qmc_common.cpp
qmc_common.h
RandomBase.h
RandomGenerator.cpp
RandomGenerator.h	Declare a global Random Number Generator
RandomNumberControl.cpp
RandomNumberControl.h
Resource.h
ResourceCollection.cpp
ResourceCollection.h
ResourceHandle.h
RunTimeManager.cpp	Class for determining elapsed run time enabling simulations to adjust to time limits
RunTimeManager.h	Class for determining elapsed run time enabling simulations to adjust to time limits
RuntimeOptions.h
ScopedProfiler.h
SimpleParser.cpp
SimpleParser.h
StdRandom.cpp
StdRandom.h	A minimally functional wrapper for the since c++11 <random>
StlPrettyPrint.hpp
string_utils.h
Timer.h	Timer class
TimerManager.cpp
TimerManager.h	Timer_manager class
unit_conversion.cpp
unit_conversion.h
Configuration.h
config.h