Inheritance diagram for DensityMatrices1B:

Collaboration diagram for DensityMatrices1B:

Public Types
enum	{ DIM = OHMMS_DIM }

enum	integrators { uniform_grid = 0, uniform, density, no_integrator }

enum	evaluators { loop = 0, matrix, no_evaluator }

enum	samplings { volume_based = 0, metropolis, no_sampling }

using	Value_t = ValueType

using	Grad_t = GradType

using	ValueVector = SPOSet::ValueVector

using	GradVector = SPOSet::GradVector

using	Lattice_t = ParticleSet::ParticleLayout

using	Vector_t = Vector< Value_t >

using	Matrix_t = Matrix< Value_t >

using	pts_t = std::vector< PosType >

using	dens_t = std::vector< RealType >

Public Types inherited from OperatorBase
enum	EnergyDomains { KINETIC = 0, POTENTIAL, NO_ENERGY_DOMAIN }
	enum to denote energy domain of operators More...

enum	QuantumDomains { NO_QUANTUM_DOMAIN = 0, CLASSICAL, QUANTUM, CLASSICAL_CLASSICAL, QUANTUM_CLASSICAL, QUANTUM_QUANTUM }

enum	{ PRIMARY = 0, OPTIMIZABLE = 1, RATIOUPDATE = 2, PHYSICAL = 3, COLLECTABLE = 4, NONLOCAL = 5 }
	enum for update_mode More...

using	Return_t = FullPrecRealType
	type of return value of evaluate More...

using	ValueMatrix = SPOSet::ValueMatrix
	For fast derivative evaluation. More...

using	GradMatrix = SPOSet::GradMatrix

using	BufferType = ParticleSet::Buffer_t
	typedef for the serialized buffer More...

using	Walker_t = ParticleSet::Walker_t
	typedef for the walker More...

using	ParticleScalar = ParticleSet::Scalar_t
	typedef for the ParticleScalar More...

using	SPOMap = SPOSet::SPOMap
	typedef for SPOMap More...

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Member Functions
	DensityMatrices1B (ParticleSet &P, TrialWaveFunction &psi, ParticleSet *Pcl)

	DensityMatrices1B (DensityMatrices1B &master, ParticleSet &P, TrialWaveFunction &psi)

	~DensityMatrices1B () override

bool	dependsOnWaveFunction () const override
	return true if this operator depends on a wavefunction More...

std::string	getClassName () const override
	return class name More...

std::unique_ptr< OperatorBase >	makeClone (ParticleSet &P, TrialWaveFunction &psi) final

bool	put (xmlNodePtr cur) override
	Read the input parameter. More...

Return_t	evaluate (ParticleSet &P) override
	Evaluate the local energy contribution of this component. More...

void	getRequiredTraces (TraceManager &tm) override
	TODO: add docs. More...

void	setRandomGenerator (RandomBase< FullPrecRealType > *rng) override
	Set the Random Generator object TODO: add docs. More...

void	addObservables (PropertySetType &plist, BufferType &olist) override
	named values to the property list Default implementaton uses addValue(plist_) More...

void	registerCollectables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const override

void	resetTargetParticleSet (ParticleSet &P) override
	Reset the data with the target ParticleSet. More...

void	setObservables (PropertySetType &plist) override
	Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_. More...

void	setParticlePropertyList (PropertySetType &plist, int offset) override

void	contributeScalarQuantities () override

void	checkoutScalarQuantities (TraceManager &tm) override

void	collectScalarQuantities () override

void	deleteScalarQuantities () override

bool	get (std::ostream &os) const override
	write about the class More...

void	reset ()

void	set_state (xmlNodePtr cur)

void	set_state (DensityMatrices1B &master)

void	initialize ()

void	finalize ()

void	normalize ()

void	report (const std::string &pad="")

void	warmup_sampling ()

void	generate_samples (RealType weight, int steps=0)

void	generate_uniform_grid (RandomBase< FullPrecRealType > &rng)

void	generate_uniform_samples (RandomBase< FullPrecRealType > &rng)

void	generate_density_samples (bool save, int steps, RandomBase< FullPrecRealType > &rng)

void	diffusion (RealType sqt, PosType &diff)

void	density_only (const PosType &r, RealType &dens)

void	density_drift (const PosType &r, RealType &dens, PosType &drift)

void	get_energies (std::vector< Vector_t *> &E_n)

void	generate_sample_basis (Matrix_t &Phi_mb)

void	generate_sample_ratios (std::vector< Matrix_t *> Psi_nm)

void	generate_particle_basis (ParticleSet &P, std::vector< Matrix_t *> &Phi_nb)

void	update_basis (const PosType &r)

void	update_basis_d012 (const PosType &r)

void	test_overlap ()

void	test_derivatives ()

void	integrate (ParticleSet &P, int n)

Return_t	evaluate_loop (ParticleSet &P)

Return_t	evaluate_check (ParticleSet &P)

Return_t	evaluate_matrix (ParticleSet &P)

bool	match (Value_t e1, Value_t e2, RealType tol=1e-12)

bool	same (Vector_t &v1, Vector_t &v2, RealType tol=1e-6)

bool	same (Matrix_t &m1, Matrix_t &m2, RealType tol=1e-6)

void	compare (const std::string &name, Vector_t &v1, Vector_t &v2, bool write=false, bool diff_only=true)

void	compare (const std::string &name, Matrix_t &m1, Matrix_t &m2, bool write=false, bool diff_only=true)

Public Member Functions inherited from OperatorBase
	OperatorBase ()
	Construct a new Operator Base object Default and unique empty constructor. More...

virtual	~OperatorBase ()=default

std::bitset< 8 > &	getUpdateMode () noexcept
	get update_mode_ reference More...

Return_t	getValue () const noexcept
	get a copy of value_ More...

std::string	getName () const noexcept
	getter a copy of my_name_, rvalue small string optimization More...

void	setName (const std::string name) noexcept
	Set my_name member, uses small string optimization (pass by value) More...

TraceRequest &	getRequest () noexcept
	Get request_ member. More...

virtual void	registerObservables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const
	add to observable descriptor for hdf5 The default implementation is to register a scalar for this->value_ More...

virtual void	setHistories (Walker_t &ThisWalker)

virtual Return_t	evaluateDeterministic (ParticleSet &P)
	Evaluate the local energy contribution of this component, deterministically based on current state. More...

virtual void	mw_evaluate (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticle (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual void	mw_evaluateWithParameterDerivatives (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< ParticleSet > &p_list, const opt_variables_type &optvars, const RecordArray< ValueType > &dlogpsi, RecordArray< ValueType > &dhpsioverpsi) const
	TODO: add docs. More...

virtual Return_t	rejectedMove (ParticleSet &P)
	TODO: add docs. More...

virtual Return_t	evaluateWithToperator (ParticleSet &P)
	Evaluate the local energy contribution of this component with Toperators updated if requested. More...

virtual void	mw_evaluateWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticleWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual Return_t	evaluateValueAndDerivatives (ParticleSet &P, const opt_variables_type &optvars, const Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)
	Evaluate value and derivatives wrt the optimizables. More...

virtual Return_t	evaluateWithIonDerivs (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term)
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

virtual Return_t	evaluateWithIonDerivsDeterministic (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term)
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

virtual void	evaluateOneBodyOpMatrix (ParticleSet &P, const TWFFastDerivWrapper &psi, std::vector< ValueMatrix > &B)
	Evaluate "B" matrix for observable. More...

virtual void	evaluateOneBodyOpMatrixForceDeriv (ParticleSet &P, ParticleSet &source, const TWFFastDerivWrapper &psi, const int iat, std::vector< std::vector< ValueMatrix >> &Bforce)
	Evaluate "dB/dR" matrices for observable. More...

virtual void	updateSource (ParticleSet &s)
	Update data associated with a particleset. More...

virtual Return_t	getEnsembleAverage ()
	Return an average value by collective operation. More...

virtual void	createResource (ResourceCollection &collection) const
	Initialize a shared resource and hand it to a collection. More...

virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Acquire a shared resource from a collection. More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Return a shared resource to a collection. More...

virtual void	add2Hamiltonian (ParticleSet &qp, TrialWaveFunction &psi, QMCHamiltonian &targetH)
	TODO: add docs. More...

virtual void	informOfPerParticleListener ()

bool	isClassical () const noexcept

bool	isQuantum () const noexcept

bool	isClassicalClassical () const noexcept

bool	isQuantumClassical () const noexcept

bool	isQuantumQuantum () const noexcept

bool	getMode (const int i) const noexcept
	Return the mode i. More...

bool	isNonLocal () const noexcept
	TODO: add docs. More...

bool	hasListener () const noexcept

void	contributeTraceQuantities ()
	Make trace quantities available. More...

void	checkoutTraceQuantities (TraceManager &tm)
	Checkout trace arrays Derived classes must guard individual checkouts using request info. More...

void	collectScalarTraces ()
	Collect scalar trace data. More...

void	deleteTraceQuantities ()
	delete trace arrays More...

Public Attributes
bool	energy_mat

CompositeSPOSet	basis_functions

ValueVector	basis_values

ValueVector	basis_norms

GradVector	basis_gradients

ValueVector	basis_laplacians

ValueVector	integrated_values

bool	warmed_up

std::vector< PosType >	rsamples

Vector< RealType >	sample_weights

std::vector< ValueType >	psi_ratios

RealType	dens

PosType	drift

int	nindex

int	eindex

const Lattice_t &	lattice_

TrialWaveFunction &	Psi

ParticleSet &	Pq

const ParticleSet *	Pc

TraceSample< TraceReal > *	w_trace

TraceSample< TraceComp > *	T_trace

CombinedTraceSample< TraceReal > *	Vq_trace

CombinedTraceSample< TraceReal > *	Vc_trace

CombinedTraceSample< TraceReal > *	Vqq_trace

CombinedTraceSample< TraceReal > *	Vqc_trace

CombinedTraceSample< TraceReal > *	Vcc_trace

std::vector< Value_t >	E_samp

CombinedTraceSample< TraceReal > *	E_trace

bool	initialized

bool	normalized

bool	volume_normed

int	basis_size

int	samples

int	nparticles

int	nspecies

std::vector< int >	species_size

std::vector< std::string >	species_name

std::vector< Vector_t * >	E_N

std::vector< Matrix_t * >	Phi_NB

std::vector< Matrix_t * >	Psi_NM

std::vector< Matrix_t * >	Phi_Psi_NB

std::vector< Matrix_t * >	N_BB

std::vector< Matrix_t * >	E_BB

Matrix_t	Phi_MB

bool	check_overlap

bool	check_derivatives

integrators	integrator

evaluators	evaluator

samplings	sampling

int	points

RealType	scale

PosType	center

PosType	rcorner

RealType	volume

bool	periodic

int	warmup

RealType	timestep

bool	use_drift

int	nmoves

int	naccepted

RealType	acceptance_ratio

bool	write_acceptance_ratio

bool	write_rstats

int	ind_dims [DIM]

RealType	metric

PosType	rpcur

PosType	dpcur

RealType	rhocur

RandomBase< FullPrecRealType > *	uniform_random

Protected Attributes
TimerList_t	timers

Protected Attributes inherited from OperatorBase
std::bitset< 8 >	update_mode_
	set the current update mode More...

Return_t	value_
	current value More...

std::string	name_
	name of this object More...

TraceRequest	request_
	whether traces are being collected More...

int	my_index_
	starting index of this object More...

Return_t	new_value_
	a new value for a proposed move More...

Walker_t *	t_walker_
	reference to the current walker More...

bool	streaming_particles_

bool	have_required_traces_

Additional Inherited Members
Protected Member Functions inherited from OperatorBase
virtual void	contributeParticleQuantities ()

virtual void	checkoutParticleQuantities (TraceManager &tm)

virtual void	deleteParticleQuantities ()

virtual void	setComputeForces (bool compute)

void	setEnergyDomain (EnergyDomains edomain)
	Set the Energy Domain. More...

void	setQuantumDomain (QuantumDomains qdomain)
	set quantum domain More...

void	oneBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for one-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for two-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P1, const ParticleSet &P2)
	set quantum domain for two-body operator More...

void	addValue (PropertySetType &plist)
	named values to the property list More...

Detailed Description

Definition at line 23 of file DensityMatrices1B.h.

Member Typedef Documentation

◆ dens_t

using dens_t = std::vector<RealType>

Definition at line 42 of file DensityMatrices1B.h.

◆ Grad_t

using Grad_t = GradType

Definition at line 35 of file DensityMatrices1B.h.

◆ GradVector

using GradVector = SPOSet::GradVector

Definition at line 37 of file DensityMatrices1B.h.

◆ Lattice_t

using Lattice_t = ParticleSet::ParticleLayout

Definition at line 38 of file DensityMatrices1B.h.

◆ Matrix_t

using Matrix_t = Matrix<Value_t>

Definition at line 40 of file DensityMatrices1B.h.

◆ pts_t

using pts_t = std::vector<PosType>

Definition at line 41 of file DensityMatrices1B.h.

◆ Value_t

using Value_t = ValueType

Definition at line 34 of file DensityMatrices1B.h.

◆ ValueVector

using ValueVector = SPOSet::ValueVector

Definition at line 36 of file DensityMatrices1B.h.

◆ Vector_t

using Vector_t = Vector<Value_t>

Definition at line 39 of file DensityMatrices1B.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
DIM

Definition at line 29 of file DensityMatrices1B.h.

   {
     DIM = OHMMS_DIM
   };

◆ evaluators

enum evaluators

Enumerator
loop
matrix
no_evaluator

Definition at line 52 of file DensityMatrices1B.h.

   {
     loop = 0,
     matrix,
     no_evaluator
   };

◆ integrators

enum integrators

Enumerator
uniform_grid
uniform
density
no_integrator

Definition at line 44 of file DensityMatrices1B.h.

   {
     uniform_grid = 0,
     uniform,
     density,
     no_integrator
   };

◆ samplings

enum samplings

Enumerator
volume_based
metropolis
no_sampling

Definition at line 59 of file DensityMatrices1B.h.

   {
     volume_based = 0,
     metropolis,
     no_sampling
   };

Constructor & Destructor Documentation

◆ DensityMatrices1B() [1/2]

DensityMatrices1B	(	ParticleSet &	P,
		TrialWaveFunction &	psi,
		ParticleSet *	Pcl
	)

Definition at line 48 of file DensityMatrices1B.cpp.

References DensityMatrices1B::reset().

     : timers(getGlobalTimerManager(), DMTimerNames, timer_level_fine),
       basis_functions("DensityMatrices1B::basis"),
       lattice_(P.getLattice()),
       Psi(psi),
       Pq(P),
       Pc(Pcl)
 {
   reset();
 }

◆ DensityMatrices1B() [2/2]

DensityMatrices1B	(	DensityMatrices1B &	master,
		ParticleSet &	P,
		TrialWaveFunction &	psi
	)

Definition at line 59 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_norms, DensityMatrices1B::basis_size, DensityMatrices1B::initialize(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

     : OperatorBase(master),
       timers(getGlobalTimerManager(), DMTimerNames, timer_level_fine),
       basis_functions(master.basis_functions),
       lattice_(P.getLattice()),
       Psi(psi),
       Pq(P),
       Pc(master.Pc)
 {
   reset();
   set_state(master);
   initialize();
   for (int i = 0; i < basis_size; ++i)
     basis_norms[i] = master.basis_norms[i];
 }

◆ ~DensityMatrices1B()

~DensityMatrices1B ( )

override

Definition at line 76 of file DensityMatrices1B.cpp.

References DensityMatrices1B::finalize(), and DensityMatrices1B::initialized.

 {
   if (initialized)
     finalize();
 }

Member Function Documentation

◆ addObservables()

void addObservables	(	PropertySetType &	plist,
		BufferType &	collectables
	)

overridevirtual

named values to the property list Default implementaton uses addValue(plist_)

Parameters

plist	RecordNameProperty
collectables	Observables that are accumulated by evaluate

Reimplemented from OperatorBase.

Definition at line 522 of file DensityMatrices1B.cpp.

References PooledData< T >::add(), DensityMatrices1B::basis_size, PooledData< T >::current(), DensityMatrices1B::eindex, DensityMatrices1B::energy_mat, OperatorBase::my_index_, DensityMatrices1B::nindex, and DensityMatrices1B::nspecies.

 {
 #if defined(QMC_COMPLEX)
   int nentries = 2 * basis_size * basis_size * nspecies;
 #else
   int nentries = basis_size * basis_size * nspecies;
 #endif
   my_index_ = collectables.current();
   nindex    = my_index_;
   std::vector<RealType> ntmp(nentries);
   collectables.add(ntmp.begin(), ntmp.end());
   if (energy_mat)
   {
     eindex = nindex + nentries;
     std::vector<RealType> etmp(nentries);
     collectables.add(etmp.begin(), etmp.end());
   }
 }

◆ checkoutScalarQuantities()

void checkoutScalarQuantities ( TraceManager & tm )

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 171 of file DensityMatrices1B.h.

171 {}

◆ collectScalarQuantities()

void collectScalarQuantities ( )

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 172 of file DensityMatrices1B.h.

172 {}

◆ compare() [1/2]

void compare	(	const std::string &	name,
		Vector_t &	v1,
		Vector_t &	v2,
		bool	write = `false`,
		bool	diff_only = `true`
	)

Definition at line 1424 of file DensityMatrices1B.cpp.

References qmcplusplus::app_log(), qmcplusplus::real(), DensityMatrices1B::same(), and Vector< T, Alloc >::size().

Referenced by DensityMatrices1B::evaluate_matrix().

 {
   bool sm            = same(v1, v2);
   std::string result = "differ";
   if (sm)
     result = "agree";
   app_log() << name << " " << result << std::endl;
   if (write && !sm)
     for (int i = 0; i < v1.size(); ++i)
       app_log() << "      " << i << " " << real(v1[i]) << " " << real(v2[i]) << " " << real(v1[i] / v2[i]) << " "
                 << real(v2[i] / v1[i]) << std::endl;
 }

◆ compare() [2/2]

void compare	(	const std::string &	name,
		Matrix_t &	m1,
		Matrix_t &	m2,
		bool	write = `false`,
		bool	diff_only = `true`
	)

Definition at line 1437 of file DensityMatrices1B.cpp.

References qmcplusplus::app_log(), Matrix< T, Alloc >::cols(), DensityMatrices1B::match(), qmcplusplus::real(), Matrix< T, Alloc >::rows(), and DensityMatrices1B::same().

 {
   bool sm            = same(m1, m2);
   std::string result = "differ";
   if (sm)
     result = "agree";
   app_log() << name << " " << result << std::endl;
   if (write && !sm)
     for (int i = 0; i < m1.rows(); ++i)
       for (int j = 0; j < m1.cols(); ++j)
         if (!diff_only || !match(m1(i, j), m2(i, j)))
           app_log() << "      " << i << " " << j << " " << real(m1(i, j)) << " " << real(m2(i, j)) << " "
                     << real(m1(i, j) / m2(i, j)) << std::endl;
 }

◆ contributeScalarQuantities()

void contributeScalarQuantities ( )

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 170 of file DensityMatrices1B.h.

170 {}

◆ deleteScalarQuantities()

void deleteScalarQuantities ( )

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 173 of file DensityMatrices1B.h.

173 {}

◆ density_drift()

void density_drift	(	const PosType &	r,
		RealType &	dens,
		PosType &	drift
	)

inline

Definition at line 1068 of file DensityMatrices1B.cpp.

References qmcplusplus::abs(), DensityMatrices1B::basis_gradients, DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, qmcplusplus::conj(), DensityMatrices1B::dens, DensityMatrices1B::DIM, DensityMatrices1B::drift, DensityMatrices1B::timestep, and DensityMatrices1B::update_basis_d012().

Referenced by DensityMatrices1B::generate_density_samples(), DensityMatrices1B::test_derivatives(), and DensityMatrices1B::warmup_sampling().

 {
   update_basis_d012(r);
   dens  = 0.0;
   drift = 0.0;
   for (int i = 0; i < basis_size; ++i)
   {
     const Grad_t& bg = basis_gradients[i];
     Value_t b        = basis_values[i];
     Value_t bc       = qmcplusplus::conj(b);
     dens += std::abs(bc * b);
     for (int d = 0; d < DIM; ++d)
       drift[d] += std::real(bc * bg[d]);
   }
   drift *= timestep / dens;
   dens /= basis_size;
 }

◆ density_only()

void density_only	(	const PosType &	r,
		RealType &	dens
	)

inline

Definition at line 1055 of file DensityMatrices1B.cpp.

References qmcplusplus::abs(), DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, qmcplusplus::conj(), DensityMatrices1B::dens, and DensityMatrices1B::update_basis().

Referenced by DensityMatrices1B::generate_density_samples().

 {
   update_basis(r);
   dens = 0.0;
   for (int i = 0; i < basis_size; ++i)
   {
     Value_t b = basis_values[i];
     dens += std::abs(qmcplusplus::conj(b) * b);
   }
   dens /= basis_size;
 }

◆ dependsOnWaveFunction()

bool dependsOnWaveFunction ( ) const

inlineoverridevirtual

return true if this operator depends on a wavefunction

Reimplemented from OperatorBase.

Definition at line 151 of file DensityMatrices1B.h.

151 { return true; }

◆ diffusion()

void diffusion	(	RealType	sqt,
		PosType &	diff
	)

inline

Definition at line 1048 of file DensityMatrices1B.cpp.

References qmcplusplus::assignGaussRand(), DensityMatrices1B::DIM, and DensityMatrices1B::uniform_random.

Referenced by DensityMatrices1B::generate_density_samples(), and DensityMatrices1B::warmup_sampling().

 {
   assignGaussRand(&diff[0], DIM, *uniform_random);
   diff *= sqt;
 }

◆ evaluate()

DensityMatrices1B::Return_t evaluate ( ParticleSet & P )

overridevirtual

Evaluate the local energy contribution of this component.

Parameters

P	input configuration containing N particles

Returns: the value of the Hamiltonian component

Implements OperatorBase.

Definition at line 598 of file DensityMatrices1B.cpp.

References APP_ABORT, DensityMatrices1B::check_derivatives, qmcplusplus::DM_eval, DensityMatrices1B::energy_mat, DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::evaluator, OperatorBase::have_required_traces_, DensityMatrices1B::loop, DensityMatrices1B::matrix, DensityMatrices1B::test_derivatives(), and DensityMatrices1B::timers.

 {
   ScopedTimer t(timers[DM_eval]);
   if (have_required_traces_ || !energy_mat)
   {
     if (check_derivatives)
       test_derivatives();
     if (evaluator == loop)
       evaluate_loop(P);
     else if (evaluator == matrix)
       evaluate_matrix(P);
     else
       APP_ABORT("DensityMatrices1B::evaluate  invalid evaluator");
   }
   return 0.0;
 }

◆ evaluate_check()

DensityMatrices1B::Return_t evaluate_check ( ParticleSet & P )

Definition at line 769 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::evaluate_matrix().

 {
 #ifdef DMCHECK
   APP_ABORT("DensityMatrices1B::evaluate_check  use of E_trace in this function needs to be replaces with "
             "get_energies() and E_samp");
   int n = 0;
   for (int s = 0; s < nspecies; ++s)
   {
     Matrix_t& Phi_mb     = Phi_MBtmp;
     Matrix_t& Psi_nm     = *Psi_NMtmp[s];
     Matrix_t& Phi_Psi_nb = *Phi_Psi_NBtmp[s];
     Matrix_t& Phi_nb     = *Phi_NBtmp[s];
     Vector_t& E_n        = *E_Ntmp[s];
     Matrix_t& N_bb       = *N_BBtmp[s];
     Matrix_t& E_bb       = *E_BBtmp[s];
 
     for (int ij = 0; ij < basis_size * basis_size; ++ij)
       N_bb(ij) = 0.0;
     for (int ij = 0; ij < basis_size * basis_size; ++ij)
       E_bb(ij) = 0.0;
 
     for (int ns = 0; ns < species_size[s]; ++ns, ++n)
     {
       std::fill(integrated_values.begin(), integrated_values.end(), 0.0);
       for (int m = 0; m < samples; ++m)
       {
         PosType& rsamp = rsamples[m];
         update_basis(rsamp);
         PosType dr = rsamp - P.R[n];
         P.makeMove(n, dr);
         Value_t ratio = sample_weights[m] * qmcplusplus::conj(Psi.calcRatio(P, n));
         P.rejectMove(n);
         for (int i = 0; i < basis_size; ++i)
         {
           integrated_values[i] += ratio * basis_values[i];
           Phi_mb(m, i) = basis_values[i];
         }
         Psi_nm(ns, m) = ratio;
       }
       update_basis(P.R[n]);
       for (int i = 0; i < basis_size; ++i)
         Phi_Psi_nb(ns, i) = integrated_values[i];
       for (int i = 0; i < basis_size; ++i)
         Phi_nb(ns, i) = qmcplusplus::conj(basis_values[i]);
       for (int i = 0; i < basis_size; ++i)
       {
         Value_t phi_i = qmcplusplus::conj(basis_values[i]);
         for (int j = 0; j < basis_size; ++j)
         {
           Value_t val = phi_i * integrated_values[j];
           N_bb(i, j) += val;
         }
       }
       if (energy_mat)
       {
         RealType e_n = E_trace->sample[n]; //replace this with traces access later
         E_n[ns]      = e_n;
         for (int i = 0; i < basis_size; ++i)
         {
           Value_t ephi_i = e_n * qmcplusplus::conj(basis_values[i]);
           Phi_nb(ns, i)  = ephi_i;
           for (int j = 0; j < basis_size; ++j)
           {
             Value_t val = ephi_i * integrated_values[j];
             E_bb(i, j) += val;
           }
         }
       }
     }
   }
 #endif
   return 0.0;
 }

◆ evaluate_loop()

DensityMatrices1B::Return_t evaluate_loop ( ParticleSet & P )

Definition at line 844 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::evaluate().

 {
   const int basis_size2 = basis_size * basis_size;
   if (!warmed_up)
     warmup_sampling();
   RealType weight;
   if (energy_mat)
     weight = w_trace->sample[0] * metric;
   else
     weight = t_walker_->Weight * metric;
   int nparticles = P.getTotalNum();
   generate_samples(weight);
   int n = 0;
   for (int s = 0; s < nspecies; ++s)
   {
     for (int ns = 0; ns < species_size[s]; ++ns, ++n)
     {
       integrate(P, n);
       update_basis(P.R[n]);
       int ij = nindex + s * basis_size2;
       for (int i = 0; i < basis_size; ++i)
       {
         Value_t phi_i = qmcplusplus::conj(basis_values[i]);
         for (int j = 0; j < basis_size; ++j)
         {
           Value_t val = phi_i * integrated_values[j];
           P.Collectables[ij] += real(val);
           ij++;
 #if defined(QMC_COMPLEX)
           P.Collectables[ij] += imag(val);
           ij++;
 #endif
         }
       }
       if (energy_mat)
       {
         RealType e_n = E_trace->sample[n]; //replace this with traces access later
         int ij       = eindex + s * basis_size2;
         for (int i = 0; i < basis_size; ++i)
         {
           Value_t ephi_i = e_n * qmcplusplus::conj(basis_values[i]);
           for (int j = 0; j < basis_size; ++j)
           {
             Value_t val = ephi_i * integrated_values[j];
             P.Collectables[ij] += real(val);
             ij++;
 #if defined(QMC_COMPLEX)
             P.Collectables[ij] += imag(val);
             ij++;
 #endif
           }
         }
       }
     }
   }
   return 0.0;
 }

◆ evaluate_matrix()

DensityMatrices1B::Return_t evaluate_matrix ( ParticleSet & P )

Definition at line 616 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::evaluate().

 {
   //perform warmup sampling the first time
   if (!warmed_up)
     warmup_sampling();
   // get weight and single particle energy trace data
   RealType weight;
   if (energy_mat)
     weight = w_trace->sample[0] * metric;
   else
     weight = t_walker_->Weight * metric;
 
   if (energy_mat)
     get_energies(E_N); // energies        : particles x 1
   // compute sample positions (monte carlo or deterministic)
   generate_samples(weight);
   // compute basis and wavefunction ratio values in matrix form
   generate_sample_basis(Phi_MB);      // basis           : samples   x basis_size
   generate_sample_ratios(Psi_NM);     // conj(Psi ratio) : particles x samples
   generate_particle_basis(P, Phi_NB); // conj(basis)     : particles x basis_size
   // perform integration via matrix products
   {
     ScopedTimer local_timer(timers[DM_matrix_products]);
     for (int s = 0; s < nspecies; ++s)
     {
       Matrix_t& Psi_nm     = *Psi_NM[s];
       Matrix_t& Phi_Psi_nb = *Phi_Psi_NB[s];
       Matrix_t& Phi_nb     = *Phi_NB[s];
       diag_product(Psi_nm, sample_weights, Psi_nm);
       product(Psi_nm, Phi_MB, Phi_Psi_nb);       // ratio*basis : particles x basis_size
       product_AtB(Phi_nb, Phi_Psi_nb, *N_BB[s]); // conj(basis)^T*ratio*basis : basis_size^2
       if (energy_mat)
       {
         Vector_t& E = *E_N[s];
         diag_product(E, Phi_nb, Phi_nb);           // diag(energies)*qmcplusplus::conj(basis)
         product_AtB(Phi_nb, Phi_Psi_nb, *E_BB[s]); // (energies*conj(basis))^T*ratio*basis
       }
     }
   }
   // accumulate data into collectables
   {
     ScopedTimer local_timer(timers[DM_accumulate]);
     const int basis_size2 = basis_size * basis_size;
     int ij                = nindex;
     for (int s = 0; s < nspecies; ++s)
     {
       //int ij=nindex; // for testing
       const Matrix_t& NDM = *N_BB[s];
       for (int n = 0; n < basis_size2; ++n)
       {
         Value_t val = NDM(n);
         P.Collectables[ij] += real(val);
         ij++;
 #if defined(QMC_COMPLEX)
         P.Collectables[ij] += imag(val);
         ij++;
 #endif
       }
     }
     if (energy_mat)
     {
       int ij = eindex;
       for (int s = 0; s < nspecies; ++s)
       {
         //int ij=eindex; // for testing
         const Matrix_t& EDM = *E_BB[s];
         for (int n = 0; n < basis_size2; ++n)
         {
           Value_t val = EDM(n);
           P.Collectables[ij] += real(val);
           ij++;
 #if defined(QMC_COMPLEX)
           P.Collectables[ij] += imag(val);
           ij++;
 #endif
         }
       }
     }
   }
 
 
   // jtk come back to this
   //   why are matrices so similar across species?
   //   O atom, einspline, points=20, blocks=1, steps=1
   //
   //app_log()<<" ntraces = ";
   //for(int s=0;s<nspecies;++s)
   //{
   //  const Matrix_t& NDM = *N_BB[s];
   //  Value_t ntrace = 0.0;
   //  for(int i=0;i<basis_size;++i)
   //    ntrace+=NDM(i,i);
   //  app_log()<<ntrace<<"  ";
   //}
   //app_log()<< std::endl;
   //
   //app_log()<<"nmatrices"<< std::endl;
   //for(int s=0;s<nspecies;++s)
   //{
   //  app_log()<<" species "<<s<< std::endl;
   //  const Matrix_t& NDM = *N_BB[s];
   //  for(int i=0;i<basis_size;++i)
   //  {
   //    for(int j=0;j<basis_size;++j)
   //      app_log()<<"  "<<real(NDM(i,j));
   //    app_log()<< std::endl;
   //  }
   //}
   //
   //app_log()<<"positions"<< std::endl;
   //int p=0;
   //for(int s=0;s<nspecies;++s)
   //{
   //  app_log()<<" species "<<s<< std::endl;
   //  for(int ps=0;ps<species_size[s];++ps,++p)
   //    app_log()<<"  "<<p<<"  "<<P.R[p]-P.getLattice().Center<< std::endl;
   //}
   //
   ////app_log()<<"basis_values"<< std::endl;
   ////int p=0;
   ////for(int s=0;s<nspecies;++s)
   ////{
   ////  app_log()<<" species "<<s<< std::endl;
   ////  for(int ps=0;ps<species_size[s];++ps,++p)
   ////    app_log()<<"  "<<p<<"  "<<P.R[p]<< std::endl;
   ////}
 
 
 #ifdef DMCHECK
   report();
   app_log() << "DM Check" << std::endl;
   evaluate_check(P);
   compare("  Phi_MB", Phi_MB, Phi_MBtmp);
   for (int s = 0; s < nspecies; ++s)
   {
     app_log() << "  species " << s << std::endl;
     compare("    E_N       ", *E_N[s], *E_Ntmp[s]);
     compare("    Phi_NB    ", *Phi_NB[s], *Phi_NBtmp[s]);
     compare("    Psi_NM    ", *Psi_NM[s], *Psi_NMtmp[s]);
     compare("    Phi_Psi_NB", *Phi_Psi_NB[s], *Phi_Psi_NBtmp[s], true);
     compare("    N_BB      ", *N_BB[s], *N_BBtmp[s], true);
     if (energy_mat)
       compare("    E_BB      ", *E_BB[s], *E_BBtmp[s], true);
   }
   app_log() << "end DM Check" << std::endl;
   APP_ABORT("DM Check");
 #endif
 
 
   return 0.0;
 }

◆ finalize()

void finalize ( )

Definition at line 395 of file DensityMatrices1B.cpp.

References qmcplusplus::delete_iter(), DensityMatrices1B::E_BB, DensityMatrices1B::E_N, DensityMatrices1B::energy_mat, DensityMatrices1B::N_BB, DensityMatrices1B::Phi_NB, DensityMatrices1B::Phi_Psi_NB, and DensityMatrices1B::Psi_NM.

Referenced by DensityMatrices1B::~DensityMatrices1B().

 {
   delete_iter(Phi_NB.begin(), Phi_NB.end());
   delete_iter(Psi_NM.begin(), Psi_NM.end());
   delete_iter(Phi_Psi_NB.begin(), Phi_Psi_NB.end());
   delete_iter(N_BB.begin(), N_BB.end());
   if (energy_mat)
   {
     delete_iter(E_N.begin(), E_N.end());
     delete_iter(E_BB.begin(), E_BB.end());
   }
 
 #ifdef DMCHECK
   delete_iter(Phi_NBtmp.begin(), Phi_NBtmp.end());
   delete_iter(Psi_NMtmp.begin(), Psi_NMtmp.end());
   delete_iter(Phi_Psi_NBtmp.begin(), Phi_Psi_NBtmp.end());
   delete_iter(N_BBtmp.begin(), N_BBtmp.end());
   if (energy_mat)
   {
     delete_iter(E_Ntmp.begin(), E_Ntmp.end());
     delete_iter(E_BBtmp.begin(), E_BBtmp.end());
   }
 #endif
 }

◆ generate_density_samples()

void generate_density_samples	(	bool	save,
		int	steps,
		RandomBase< FullPrecRealType > &	rng
	)

inline

Definition at line 996 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::generate_samples().

 {
   RealType sqt = std::sqrt(timestep);
   RealType ot  = 1.0 / timestep;
   PosType r    = rpcur;  //current position
   PosType d    = dpcur;  //current drift
   RealType rho = rhocur; //current density
   for (int s = 0; s < steps; ++s)
   {
     nmoves++;
     PosType n, rp, dp, ds;      //diffusion, trial pos/drift, drift sum
     RealType rhop, ratio, Pacc; //trial density, dens ratio, acc prob
     diffusion(sqt, n);          //get diffusion
     if (use_drift)
     {
       rp = r + n + d;                                                  //update trial position
       density_drift(rp, rhop, dp);                                     //get trial drift and density
       ratio = rhop / rho;                                              //density ratio
       ds    = dp + d;                                                  //drift sum
       Pacc  = ratio * std::exp(-ot * (dot(n, ds) + .5 * dot(ds, ds))); //acceptance probability
     }
     else
     {
       rp = r + n;             //update trial position
       density_only(rp, rhop); //get trial density
       ratio = rhop / rho;     //density ratio
       Pacc  = ratio;          //acceptance probability
     }
     if (rng() < Pacc)
     { //accept move
       r   = rp;
       d   = dp;
       rho = rhop;
       naccepted++;
     }
     if (save)
     {
       rsamples[s]       = r;
       sample_weights[s] = 1.0 / rho;
     }
   }
   acceptance_ratio = RealType(naccepted) / nmoves;
 
   if (write_acceptance_ratio && omp_get_thread_num() == 0)
     app_log() << "dm1b  acceptance_ratio = " << acceptance_ratio << std::endl;
 
   rpcur  = r;
   dpcur  = d;
   rhocur = rho;
 }

◆ generate_particle_basis()

void generate_particle_basis	(	ParticleSet &	P,
		std::vector< Matrix_t *> &	Phi_nb
	)

Definition at line 1194 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, qmcplusplus::conj(), qmcplusplus::DM_gen_particle_basis, qmcplusplus::n, DensityMatrices1B::nspecies, ParticleSet::R, qmcplusplus::Units::time::s, DensityMatrices1B::species_size, DensityMatrices1B::timers, and DensityMatrices1B::update_basis().

Referenced by DensityMatrices1B::evaluate_matrix().

 {
   ScopedTimer t(timers[DM_gen_particle_basis]);
   int p = 0;
   for (int s = 0; s < nspecies; ++s)
   {
     int nb         = 0;
     Matrix_t& P_nb = *Phi_nb[s];
     for (int n = 0; n < species_size[s]; ++n, ++p)
     {
       update_basis(P.R[p]);
       for (int b = 0; b < basis_size; ++b, ++nb)
         P_nb(nb) = qmcplusplus::conj(basis_values[b]);
     }
   }
 }

◆ generate_sample_basis()

void generate_sample_basis ( Matrix_t & Phi_mb )

Definition at line 1158 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, qmcplusplus::DM_gen_sample_basis, qmcplusplus::Units::distance::m, DensityMatrices1B::rsamples, DensityMatrices1B::samples, DensityMatrices1B::timers, and DensityMatrices1B::update_basis().

Referenced by DensityMatrices1B::evaluate_matrix().

 {
   ScopedTimer t(timers[DM_gen_sample_basis]);
   int mb = 0;
   for (int m = 0; m < samples; ++m)
   {
     update_basis(rsamples[m]);
     for (int b = 0; b < basis_size; ++b, ++mb)
       Phi_mb(mb) = basis_values[b];
   }
 }

◆ generate_sample_ratios()

void generate_sample_ratios ( std::vector< Matrix_t *> Psi_nm )

Definition at line 1171 of file DensityMatrices1B.cpp.

References qmcplusplus::conj(), qmcplusplus::DM_gen_sample_ratios, TrialWaveFunction::evaluateRatiosAlltoOne(), qmcplusplus::Units::distance::m, ParticleSet::makeVirtualMoves(), qmcplusplus::n, DensityMatrices1B::nspecies, DensityMatrices1B::Pq, DensityMatrices1B::Psi, DensityMatrices1B::psi_ratios, DensityMatrices1B::rsamples, qmcplusplus::Units::time::s, DensityMatrices1B::samples, DensityMatrices1B::species_size, and DensityMatrices1B::timers.

Referenced by DensityMatrices1B::evaluate_matrix().

 {
   ScopedTimer t(timers[DM_gen_sample_ratios]);
   for (int m = 0; m < samples; ++m)
   {
     // get N ratios for the current sample point
     Pq.makeVirtualMoves(rsamples[m]);
     Psi.evaluateRatiosAlltoOne(Pq, psi_ratios);
 
     // collect ratios into per-species matrices
     int p = 0;
     for (int s = 0; s < nspecies; ++s)
     {
       Matrix_t& P_nm = *Psi_nm[s];
       for (int n = 0; n < species_size[s]; ++n, ++p)
       {
         P_nm(n, m) = qmcplusplus::conj(psi_ratios[p]);
       }
     }
   }
 }

◆ generate_samples()

void generate_samples	(	RealType	weight,
		int	steps = `0`
	)

inline

Definition at line 903 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::test_derivatives(), and DensityMatrices1B::warmup_sampling().

 {
   ScopedTimer t(timers[DM_gen_samples]);
   auto& rng            = *uniform_random;
   bool save            = false;
   if (steps == 0)
   {
     save  = true;
     steps = samples;
   }
   if (integrator == uniform_grid)
     generate_uniform_grid(rng);
   else if (integrator == uniform)
     generate_uniform_samples(rng);
   else if (integrator == density)
     generate_density_samples(save, steps, rng);
 
   if (save)
   {
     if (sampling == metropolis)
     {
       sample_weights *= weight;
     }
     else
     {
       std::fill(sample_weights.begin(), sample_weights.end(), weight);
     }
   }
 
 
   // temporary check
   if (write_rstats && omp_get_thread_num() == 0)
   {
     PosType rmin  = std::numeric_limits<RealType>::max();
     PosType rmax  = -std::numeric_limits<RealType>::max();
     PosType rmean = 0.0;
     PosType rstd  = 0.0;
     for (int s = 0; s < rsamples.size(); ++s)
       for (int d = 0; d < DIM; ++d)
       {
         RealType rd = rsamples[s][d];
         rmin[d]     = std::min(rmin[d], rd);
         rmax[d]     = std::max(rmax[d], rd);
         rmean[d] += rd;
         rstd[d] += rd * rd;
       }
     rmean /= rsamples.size();
     rstd /= rsamples.size();
     for (int d = 0; d < DIM; ++d)
       rstd[d] = std::sqrt(rstd[d] - rmean[d] * rmean[d]);
     app_log() << "\nrsamples properties:" << std::endl;
     app_log() << "  rmin  = " << rmin << std::endl;
     app_log() << "  rmax  = " << rmax << std::endl;
     app_log() << "  rmean = " << rmean << std::endl;
     app_log() << "  rstd  = " << rstd << std::endl;
   }
 }

◆ generate_uniform_grid()

void generate_uniform_grid ( RandomBase< FullPrecRealType > & rng )

inline

Definition at line 962 of file DensityMatrices1B.cpp.

References DensityMatrices1B::DIM, DensityMatrices1B::ind_dims, DensityMatrices1B::lattice_, DensityMatrices1B::points, DensityMatrices1B::rcorner, DensityMatrices1B::rsamples, qmcplusplus::Units::time::s, DensityMatrices1B::samples, and DensityMatrices1B::scale.

Referenced by DensityMatrices1B::generate_samples().

 {
   PosType rp;
   PosType ushift = 0.0;
   RealType du    = scale / points;
   for (int d = 0; d < DIM; ++d)
     ushift[d] += rng() * du;
   for (int s = 0; s < samples; ++s)
   {
     int nrem = s;
     for (int d = 0; d < DIM - 1; ++d)
     {
       int ind = nrem / ind_dims[d];
       rp[d]   = ind * du + ushift[d];
       nrem -= ind * ind_dims[d];
     }
     rp[DIM - 1] = nrem * du + ushift[DIM - 1];
     rsamples[s] = lattice_.toCart(rp) + rcorner;
   }
 }

◆ generate_uniform_samples()

void generate_uniform_samples ( RandomBase< FullPrecRealType > & rng )

inline

Definition at line 984 of file DensityMatrices1B.cpp.

References DensityMatrices1B::DIM, DensityMatrices1B::lattice_, DensityMatrices1B::rcorner, DensityMatrices1B::rsamples, qmcplusplus::Units::time::s, DensityMatrices1B::samples, and DensityMatrices1B::scale.

Referenced by DensityMatrices1B::generate_samples().

 {
   PosType rp;
   for (int s = 0; s < samples; ++s)
   {
     for (int d = 0; d < DIM; ++d)
       rp[d] = scale * rng();
     rsamples[s] = lattice_.toCart(rp) + rcorner;
   }
 }

◆ get()

bool get ( std::ostream & os ) const

inlineoverridevirtual

write about the class

Implements OperatorBase.

Definition at line 176 of file DensityMatrices1B.h.

176 { return false; }

◆ get_energies()

void get_energies ( std::vector< Vector_t *> & E_n )

Definition at line 1129 of file DensityMatrices1B.cpp.

References qmcplusplus::accum_constant(), qmcplusplus::accum_sample(), DensityMatrices1B::E_samp, DensityMatrices1B::nparticles, DensityMatrices1B::nspecies, qmcplusplus::Units::time::ps, qmcplusplus::Units::time::s, Vector< T, Alloc >::size(), DensityMatrices1B::T_trace, DensityMatrices1B::Vc_trace, DensityMatrices1B::Vcc_trace, DensityMatrices1B::Vq_trace, DensityMatrices1B::Vqc_trace, and DensityMatrices1B::Vqq_trace.

Referenced by DensityMatrices1B::evaluate_matrix().

 {
   Value_t Vc = 0;
   Vc += accum_constant(Vc_trace);
   Vc += accum_constant(Vcc_trace);
   Vc /= nparticles;
   std::fill(E_samp.begin(), E_samp.end(), Vc);
   accum_sample(E_samp, T_trace);
   accum_sample(E_samp, Vq_trace);
   accum_sample(E_samp, Vqq_trace);
   accum_sample(E_samp, Vqc_trace, 2.0);
 
   int p = 0;
   for (int s = 0; s < nspecies; ++s)
   {
     Vector_t& E = *E_n[s];
     for (int ps = 0; ps < E.size(); ++ps, ++p)
       E[ps] = E_samp[p];
   }
 
   //E_trace->combine();
   //RealType E = 0.0;
   //for(int p=0;p<nparticles;++p)
   //  E += E_samp[p];
   //app_log()<<"  E = "<<E<<"  "<<E_trace->sample[0]<< std::endl;
   //APP_ABORT("dm1b::get_energies  check sp traces");
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 152 of file DensityMatrices1B.h.

152 { return "DensityMatrices1B"; }

◆ getRequiredTraces()

void getRequiredTraces ( TraceManager & tm )

overridevirtual

TODO: add docs.

Parameters

tm

Reimplemented from OperatorBase.

Definition at line 498 of file DensityMatrices1B.cpp.

References DensityMatrices1B::E_samp, DensityMatrices1B::energy_mat, TraceManager::get_complex_trace(), TraceManager::get_real_combined_trace(), TraceManager::get_real_trace(), OperatorBase::have_required_traces_, DensityMatrices1B::nparticles, DensityMatrices1B::Pc, DensityMatrices1B::Pq, DensityMatrices1B::T_trace, DensityMatrices1B::Vc_trace, DensityMatrices1B::Vcc_trace, DensityMatrices1B::Vq_trace, DensityMatrices1B::Vqc_trace, DensityMatrices1B::Vqq_trace, and DensityMatrices1B::w_trace.

 {
   w_trace = tm.get_real_trace("weight");
   if (energy_mat)
   {
     T_trace   = tm.get_complex_trace(Pq, "Kinetic_complex");
     Vq_trace  = tm.get_real_combined_trace(Pq, "Vq");
     Vqq_trace = tm.get_real_combined_trace(Pq, "Vqq");
     Vqc_trace = tm.get_real_combined_trace(Pq, "Vqc");
     if (Pc)
     {
       Vc_trace  = tm.get_real_combined_trace(*Pc, "Vc");
       Vcc_trace = tm.get_real_combined_trace(*Pc, "Vcc");
     }
 
     E_samp.resize(nparticles);
   }
   have_required_traces_ = true;
 }

◆ initialize()

void initialize ( )

Definition at line 319 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::DensityMatrices1B(), and DensityMatrices1B::put().

 {
   // get particle information
   SpeciesSet& species = Pq.getSpeciesSet();
   nparticles          = Pq.getTotalNum();
   nspecies            = species.size();
   int natt            = species.numAttributes();
   for (int s = 0; s < nspecies; ++s)
     species_size.push_back(Pq.groupsize(s));
   for (int s = 0; s < nspecies; ++s)
     species_name.push_back(species.speciesName[s]);
 
   // allocate space
   basis_values.resize(basis_size);
   integrated_values.resize(basis_size);
   basis_norms.resize(basis_size);
   RealType bn_standard = 1.0;
   if (volume_normed)
     bn_standard = 1.0 / std::sqrt(volume);
   for (int i = 0; i < basis_size; ++i)
     basis_norms[i] = bn_standard;
 
   rsamples.resize(samples);
   sample_weights.resize(samples);
   psi_ratios.resize(nparticles);
 
   if (evaluator == matrix)
   {
     Phi_MB.resize(samples, basis_size);
     for (int s = 0; s < nspecies; ++s)
     {
       int specs_size = species_size[s];
       Phi_NB.push_back(new Matrix_t(specs_size, basis_size));
       Psi_NM.push_back(new Matrix_t(specs_size, samples));
       Phi_Psi_NB.push_back(new Matrix_t(specs_size, basis_size));
       N_BB.push_back(new Matrix_t(basis_size, basis_size));
       if (energy_mat)
       {
         E_N.push_back(new Vector_t(specs_size));
         E_BB.push_back(new Matrix_t(basis_size, basis_size));
       }
     }
 
 #ifdef DMCHECK
     Phi_MBtmp.resize(samples, basis_size);
     for (int s = 0; s < nspecies; ++s)
     {
       int specs_size = species_size[s];
       Phi_NBtmp.push_back(new Matrix_t(specs_size, basis_size));
       Psi_NMtmp.push_back(new Matrix_t(specs_size, samples));
       Phi_Psi_NBtmp.push_back(new Matrix_t(specs_size, basis_size));
       N_BBtmp.push_back(new Matrix_t(basis_size, basis_size));
       if (energy_mat)
       {
         E_Ntmp.push_back(new Vector_t(specs_size));
         E_BBtmp.push_back(new Matrix_t(basis_size, basis_size));
       }
     }
 #endif
   }
 
   if (sampling == metropolis)
   {
     basis_gradients.resize(basis_size);
     basis_laplacians.resize(basis_size);
   }
 
   if (!normalized)
   {
     normalize();
   }
 
   initialized = true;
 }

◆ integrate()

void integrate	(	ParticleSet &	P,
		int	n
	)

inline

Definition at line 1212 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, TrialWaveFunction::calcRatio(), qmcplusplus::conj(), DensityMatrices1B::integrated_values, ParticleSet::makeMove(), qmcplusplus::n, DensityMatrices1B::Psi, ParticleSet::R, ParticleSet::rejectMove(), DensityMatrices1B::rsamples, qmcplusplus::Units::time::s, DensityMatrices1B::sample_weights, DensityMatrices1B::samples, and DensityMatrices1B::update_basis().

Referenced by DensityMatrices1B::evaluate_loop().

 {
   std::fill(integrated_values.begin(), integrated_values.end(), 0.0);
   for (int s = 0; s < samples; ++s)
   {
     PosType& rsamp = rsamples[s];
     update_basis(rsamp);
     P.makeMove(n, rsamp - P.R[n]);
     Value_t ratio = sample_weights[s] * qmcplusplus::conj(Psi.calcRatio(P, n));
     P.rejectMove(n);
     for (int i = 0; i < basis_size; ++i)
       integrated_values[i] += ratio * basis_values[i];
   }
 }

◆ makeClone()

std::unique_ptr< OperatorBase > makeClone	(	ParticleSet &	P,
		TrialWaveFunction &	psi
	)

finalvirtual

Implements OperatorBase.

Definition at line 83 of file DensityMatrices1B.cpp.

 {
   return std::make_unique<DensityMatrices1B>(*this, P, psi);
 }

◆ match()

bool match	(	Value_t	e1,
		Value_t	e2,
		RealType	tol = `1e-12`
	)

Definition at line 1396 of file DensityMatrices1B.cpp.

References qmcplusplus::abs().

Referenced by DensityMatrices1B::compare(), and DensityMatrices1B::same().

 {
   return std::abs(e1 - e2) < tol;
   //return std::abs(2*(e1-e2)/(e1+e2)) < tol;
 }

◆ normalize()

void normalize ( )

inline

Definition at line 1252 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_norms, DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, qmcplusplus::conj(), DensityMatrices1B::DIM, DensityMatrices1B::lattice_, DensityMatrices1B::normalized, DensityMatrices1B::points, qmcplusplus::pow(), DensityMatrices1B::rcorner, qmcplusplus::real(), DensityMatrices1B::scale, qmcplusplus::sqrt(), DensityMatrices1B::update_basis(), and DensityMatrices1B::volume.

Referenced by DensityMatrices1B::initialize().

 {
   int ngrid   = std::max(200, points);
   int ngtot   = pow(ngrid, DIM);
   RealType du = scale / ngrid;
   RealType dV = volume / ngtot;
   PosType rp;
   ValueVector bnorms;
   int gdims[DIM];
   gdims[0] = pow(ngrid, DIM - 1);
   for (int d = 1; d < DIM; ++d)
     gdims[d] = gdims[d - 1] / ngrid;
   bnorms.resize(basis_size);
   for (int i = 0; i < basis_size; ++i)
     bnorms[i] = 0.0;
   std::fill(basis_norms.begin(), basis_norms.end(), 1.0);
   for (int p = 0; p < ngtot; ++p)
   {
     int nrem = p;
     for (int d = 0; d < DIM - 1; ++d)
     {
       int ind = nrem / gdims[d];
       rp[d]   = ind * du + du / 2;
       nrem -= ind * gdims[d];
     }
     rp[DIM - 1] = nrem * du + du / 2;
     rp          = lattice_.toCart(rp) + rcorner;
     update_basis(rp);
     for (int i = 0; i < basis_size; ++i)
       bnorms[i] += qmcplusplus::conj(basis_values[i]) * basis_values[i] * dV;
   }
   for (int i = 0; i < basis_size; ++i)
     basis_norms[i] = 1.0 / std::sqrt(real(bnorms[i]));
   normalized = true;
 }

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 138 of file DensityMatrices1B.cpp.

References DensityMatrices1B::check_overlap, DensityMatrices1B::initialize(), DensityMatrices1B::report(), DensityMatrices1B::set_state(), and DensityMatrices1B::test_overlap().

 {
   // read in parameters from the input xml
   set_state(cur);
 
   // resize local data and perform warmup sampling, if necessary
   initialize();
 
   // write a report to the log
   report();
 
   if (check_overlap)
     test_overlap();
 
   return true;
 }

◆ registerCollectables()

void registerCollectables	(	std::vector< ObservableHelper > &	h5desc,
		hdf_archive &	file
	)		const

overridevirtual

Reimplemented from OperatorBase.

Definition at line 542 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_size, DensityMatrices1B::eindex, DensityMatrices1B::energy_mat, OperatorBase::name_, DensityMatrices1B::nindex, DensityMatrices1B::nspecies, qmcplusplus::oh, qmcplusplus::Units::time::s, ObservableHelper::set_dimensions(), and DensityMatrices1B::species_name.

 {
 #if defined(QMC_COMPLEX)
   std::vector<int> ng(3);
   ng[0]        = basis_size;
   ng[1]        = basis_size;
   ng[2]        = 2;
   int nentries = ng[0] * ng[1] * ng[2];
 #else
   std::vector<int> ng(2);
   ng[0]        = basis_size;
   ng[1]        = basis_size;
   int nentries = ng[0] * ng[1];
 #endif
 
   hdf_path hdf_name{name_};
   hdf_name /= "number_matrix";
   for (int s = 0; s < nspecies; ++s)
   {
     h5desc.emplace_back(hdf_name / species_name[s]);
     auto& oh = h5desc.back();
     oh.set_dimensions(ng, nindex + s * nentries);
   }
 
   if (energy_mat)
   {
     hdf_name.replace_subgroup("energy_matrix");
     for (int s = 0; s < nspecies; ++s)
     {
       h5desc.emplace_back(hdf_name / species_name[s]);
       auto& oh = h5desc.back();
       oh.set_dimensions(ng, eindex + s * nentries);
     }
   }
 }

◆ report()

void report ( const std::string & pad = "" )

Definition at line 421 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::evaluate_matrix(), and DensityMatrices1B::put().

 {
   std::vector<std::string> integrator_list;
   integrator_list.push_back("uniform_grid");
   integrator_list.push_back("uniform");
   integrator_list.push_back("density");
   integrator_list.push_back("no_integrator");
   std::vector<std::string> evaluator_list;
   evaluator_list.push_back("loop");
   evaluator_list.push_back("matrix");
   evaluator_list.push_back("no_evaluator");
   std::vector<std::string> sampling_list;
   sampling_list.push_back("volume_based");
   sampling_list.push_back("metropolis");
   sampling_list.push_back("no_sampling");
 
   std::ostream& out = app_log();
   //std::ostream& out = std::cout;
 
   out << pad << "DensityMatrices1B" << std::endl;
 
   out << pad << "  integrator    = " << integrator_list[(int)integrator] << std::endl;
   out << pad << "  sampling      = " << sampling_list[(int)sampling] << std::endl;
   out << pad << "  evaluator     = " << evaluator_list[(int)evaluator] << std::endl;
   out << pad << "  periodic      = " << periodic << std::endl;
   if (sampling == volume_based)
   {
     PosType rmax = rcorner + 2 * scale * lattice_.Center;
     out << pad << "  points        = " << points << std::endl;
     out << pad << "  scale         = " << scale << std::endl;
     out << pad << "  center        = " << center << std::endl;
     out << pad << "  rmin          = " << rcorner << std::endl;
     out << pad << "  rmax          = " << rmax << std::endl;
     out << pad << "  volume        = " << volume << std::endl;
   }
   else if (sampling == metropolis)
   {
     out << pad << "  warmup        = " << warmup << std::endl;
     out << pad << "  timestep      = " << timestep << std::endl;
   }
   out << pad << "  metric        = " << metric << std::endl;
   out << pad << "  nparticles    = " << nparticles << std::endl;
   out << pad << "  nspecies      = " << nspecies << std::endl;
   for (int s = 0; s < nspecies; ++s)
     out << pad << "    species " << s << "   = " << species_size[s] << std::endl;
   out << pad << "  basis_size    = " << basis_size << std::endl;
   out << pad << "  samples       = " << samples << std::endl;
   out << pad << "  energy_mat    = " << energy_mat << std::endl;
   out << pad << "  initialized   = " << initialized << std::endl;
   out << pad << "  normalized    = " << normalized << std::endl;
   out << pad << "  volume_normed = " << volume_normed << std::endl;
   out << pad << "  rsamples : " << rsamples.size() << std::endl;
   if (evaluator == matrix)
   {
     out << pad << "  Phi_MB   : " << Phi_MB.rows() << " " << Phi_MB.cols() << std::endl;
     for (int s = 0; s < nspecies; ++s)
     {
       out << pad << "  matrices/vectors for species " << s << std::endl;
       if (energy_mat)
         if (energy_mat)
           out << pad << "    E_N        : " << E_N[s]->size() << std::endl;
       out << pad << "    Phi_NB     : " << Phi_NB[s]->rows() << " " << Phi_NB[s]->cols() << std::endl;
       out << pad << "    Psi_NM     : " << Psi_NM[s]->rows() << " " << Psi_NM[s]->cols() << std::endl;
       out << pad << "    Phi_Psi_NB : " << Phi_Psi_NB[s]->rows() << " " << Phi_Psi_NB[s]->cols() << std::endl;
       out << pad << "    N_BB       : " << N_BB[s]->rows() << " " << N_BB[s]->cols() << std::endl;
       if (energy_mat)
         if (energy_mat)
           out << pad << "    E_BB       : " << E_BB[s]->rows() << " " << E_BB[s]->cols() << std::endl;
     }
   }
   out << pad << "  basis_norms" << std::endl;
   for (int i = 0; i < basis_size; ++i)
     out << pad << "    " << i << "  " << basis_norms[i] << std::endl;
   out << pad << "end DensityMatrices1B" << std::endl;
 }

◆ reset()

void reset ( )

Definition at line 89 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::DensityMatrices1B().

 {
   // uninitialized data
   w_trace        = NULL;
   T_trace        = NULL;
   Vq_trace       = NULL;
   Vc_trace       = NULL;
   Vqq_trace      = NULL;
   Vqc_trace      = NULL;
   Vcc_trace      = NULL;
   basis_size     = -1;
   nindex         = -1;
   eindex         = -1;
   uniform_random = NULL;
   // basic HamiltonianBase info
   update_mode_.set(COLLECTABLE, 1);
   // default values
   energy_mat             = false;
   integrator             = uniform_grid;
   evaluator              = loop;
   sampling               = volume_based;
   scale                  = 1.0;
   center                 = 0.0;
   points                 = 10;
   samples                = 10;
   warmup                 = 30;
   timestep               = .5;
   use_drift              = false;
   warmed_up              = false;
   metric                 = 1.0;
   write_acceptance_ratio = false;
   write_rstats           = false;
   normalized             = true;
   volume_normed          = true;
   check_overlap          = false;
   check_derivatives      = false;
   // trace data is required
   request_.request_scalar("weight");
   request_.request_array("Kinetic_complex");
   request_.request_array("Vq");
   request_.request_array("Vc");
   request_.request_array("Vqq");
   request_.request_array("Vqc");
   request_.request_array("Vcc");
   // has not been initialized
   initialized = false;
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

inlineoverridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 167 of file DensityMatrices1B.h.

167 {}

◆ same() [1/2]

bool same	(	Vector_t &	v1,
		Vector_t &	v2,
		RealType	tol = `1e-6`
	)

Definition at line 1403 of file DensityMatrices1B.cpp.

References APP_ABORT, DensityMatrices1B::match(), and Vector< T, Alloc >::size().

Referenced by DensityMatrices1B::compare().

 {
   if (v1.size() != v2.size())
     APP_ABORT("DensityMatrices1B::same(vector)  vectors differ in size");
   bool sm = true;
   for (int i = 0; i < v1.size(); ++i)
     sm &= match(v1[i], v2[i]);
   return sm;
 }

◆ same() [2/2]

bool same	(	Matrix_t &	m1,
		Matrix_t &	m2,
		RealType	tol = `1e-6`
	)

Definition at line 1413 of file DensityMatrices1B.cpp.

References APP_ABORT, Matrix< T, Alloc >::cols(), DensityMatrices1B::match(), qmcplusplus::n, and Matrix< T, Alloc >::rows().

 {
   if (m1.rows() != m2.rows() || m1.cols() != m2.cols())
     APP_ABORT("DensityMatrices1B::same(matrix)  matrices differ in size");
   bool sm = true;
   int n   = m1.rows() * m1.cols();
   for (int i = 0; i < n; ++i)
     sm &= match(m1(i), m2(i));
   return sm;
 }

◆ set_state() [1/2]

void set_state ( xmlNodePtr cur )

Definition at line 156 of file DensityMatrices1B.cpp.

Referenced by DensityMatrices1B::DensityMatrices1B(), and DensityMatrices1B::put().

 {
   bool center_defined = false;
   std::string emstr   = "no";
   std::string igstr   = "uniform_grid";
   std::string evstr   = "loop";
   std::string costr   = "no";
   std::string cdstr   = "no";
   std::string arstr   = "no";
   std::string udstr   = "no";
   std::string wrstr   = "no";
   std::string nmstr   = "yes";
   std::string vnstr   = "yes";
   std::vector<std::string> sposets;
 
   xmlNodePtr element = cur->xmlChildrenNode;
   while (element != NULL)
   {
     std::string ename((const char*)element->name);
     if (ename == "parameter")
     {
       const std::string name(getXMLAttributeValue(element, "name"));
       if (name == "basis")
         putContent(sposets, element);
       else if (name == "energy_matrix")
         putContent(emstr, element);
       else if (name == "integrator")
         putContent(igstr, element);
       else if (name == "evaluator")
         putContent(evstr, element);
       else if (name == "scale")
         putContent(scale, element);
       else if (name == "center")
       {
         putContent(center, element);
         center_defined = true;
       }
       else if (name == "points")
         putContent(points, element);
       else if (name == "samples")
         putContent(samples, element);
       else if (name == "warmup")
         putContent(warmup, element);
       else if (name == "timestep")
         putContent(timestep, element);
       else if (name == "use_drift")
         putContent(udstr, element);
       else if (name == "check_overlap")
         putContent(costr, element);
       else if (name == "check_derivatives")
         putContent(cdstr, element);
       else if (name == "acceptance_ratio")
         putContent(arstr, element);
       else if (name == "rstats")
         putContent(wrstr, element);
       else if (name == "normalized")
         putContent(nmstr, element);
       else if (name == "volume_normed")
         putContent(vnstr, element);
     }
     element = element->next;
   }
 
   if (scale > 1.0 + 1e-10)
   {
     APP_ABORT("DensityMatrices1B::put  scale must be less than one");
   }
   else if (scale < 0.0 - 1e-10)
     APP_ABORT("DensityMatrices1B::put  scale must be greater than zero");
 
   // get volume and cell information
   if (!center_defined)
     center = lattice_.Center;
   volume   = lattice_.Volume * std::exp(DIM * std::log(scale));
   periodic = lattice_.SuperCellEnum != SUPERCELL_OPEN;
   rcorner  = center - scale * lattice_.Center;
 
   energy_mat = emstr == "yes";
   if (igstr == "uniform_grid")
   {
     integrator  = uniform_grid;
     sampling    = volume_based;
     samples     = pow(points, DIM);
     metric      = volume / samples;
     ind_dims[0] = pow(points, DIM - 1);
     for (int d = 1; d < DIM; ++d)
       ind_dims[d] = ind_dims[d - 1] / points;
   }
   else if (igstr == "uniform")
   {
     integrator = uniform;
     sampling   = volume_based;
     metric     = volume / samples;
   }
   else if (igstr == "density")
   {
     integrator = density;
     sampling   = metropolis;
     metric     = 1.0 / samples;
   }
   else
     throw std::runtime_error(
         "DensityMatrices1B::set_state  invalid integrator\n  valid options are: uniform_grid, uniform, density");
 
   if (evstr == "loop")
     evaluator = loop;
   else if (evstr == "matrix")
     evaluator = matrix;
   else
     throw std::runtime_error("DensityMatrices1B::set_state  invalid evaluator\n  valid options are: loop, matrix");
 
   normalized             = nmstr == "yes";
   volume_normed          = vnstr == "yes";
   use_drift              = udstr == "yes";
   check_overlap          = costr == "yes";
   check_derivatives      = cdstr == "yes";
   write_rstats           = wrstr == "yes";
   write_acceptance_ratio = arstr == "yes";
 
 
   // get the sposets that form the basis
   if (sposets.size() == 0)
     throw std::runtime_error("DensityMatrices1B::put  basis must have at least one sposet");
 
   for (int i = 0; i < sposets.size(); ++i)
   {
     auto& spomap = Psi.getSPOMap();
     auto spo_it  = spomap.find(sposets[i]);
     if (spo_it == spomap.end())
       throw std::runtime_error("DensityMatrices1B::put  sposet " + sposets[i] + " does not exist.");
     basis_functions.add(spo_it->second->makeClone());
   }
   basis_size = basis_functions.size();
 
   if (basis_size < 1)
     throw std::runtime_error("DensityMatrices1B::put  basis_size must be greater than one");
 }

◆ set_state() [2/2]

void set_state ( DensityMatrices1B & master )

Definition at line 295 of file DensityMatrices1B.cpp.

 {
   basis_size    = master.basis_size;
   energy_mat    = master.energy_mat;
   integrator    = master.integrator;
   evaluator     = master.evaluator;
   sampling      = master.sampling;
   scale         = master.scale;
   points        = master.points;
   samples       = master.samples;
   warmup        = master.warmup;
   timestep      = master.timestep;
   use_drift     = master.use_drift;
   volume        = master.volume;
   periodic      = master.periodic;
   metric        = master.metric;
   rcorner       = master.rcorner;
   normalized    = master.normalized;
   volume_normed = master.volume_normed;
   for (int d = 0; d < DIM; ++d)
     ind_dims[d] = master.ind_dims[d];
 }

◆ setObservables()

void setObservables ( PropertySetType & plist )

inlineoverridevirtual

Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_.

Parameters

plist RecordNameProperty

Reimplemented from OperatorBase.

Definition at line 168 of file DensityMatrices1B.h.

168 {}

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 169 of file DensityMatrices1B.h.

169 {}

◆ setRandomGenerator()

void setRandomGenerator ( RandomBase< FullPrecRealType > * rng )

overridevirtual

Set the Random Generator object TODO: add docs.

Parameters

rng

Reimplemented from OperatorBase.

Definition at line 519 of file DensityMatrices1B.cpp.

References DensityMatrices1B::uniform_random.

519 { uniform_random = rng; }

qmcplusplus::DensityMatrices1B::uniform_random

RandomBase< FullPrecRealType > * uniform_random

Definition: DensityMatrices1B.h:143

◆ test_derivatives()

void test_derivatives ( )

Definition at line 1350 of file DensityMatrices1B.cpp.

References APP_ABORT, qmcplusplus::app_log(), DensityMatrices1B::dens, DensityMatrices1B::density_drift(), DensityMatrices1B::DIM, DensityMatrices1B::drift, qmcplusplus::Units::charge::e, DensityMatrices1B::generate_samples(), DensityMatrices1B::rsamples, qmcplusplus::Units::time::s, DensityMatrices1B::timestep, and DensityMatrices1B::warmup_sampling().

Referenced by DensityMatrices1B::evaluate().

 {
   app_log() << "DensityMatrices1B::test_derivatives  checking drift" << std::endl;
 
   PosType r, rtmp;
 
   RealType delta = 1e-5;
 
   RealType dens, densp, densm;
   PosType drift, driftn, drifttmp;
 
   app_log() << "  warming up" << std::endl;
   warmup_sampling();
   app_log() << "  generating samples" << std::endl;
   generate_samples(1.0);
 
   app_log() << "  testing derivatives at sample points" << std::endl;
   for (int s = 0; s < rsamples.size(); ++s)
   {
     r = rsamples[s];
 
     density_drift(r, dens, drift);
 
     for (int d = 0; d < DIM; ++d)
     {
       rtmp = r;
 
       rtmp[d] = r[d] + delta;
       density_drift(rtmp, densp, drifttmp);
 
       rtmp[d] = r[d] - delta;
       density_drift(rtmp, densm, drifttmp);
 
       driftn[d] = (densp - densm) / (2 * delta);
     }
     driftn *= .5 * timestep / dens;
 
     app_log() << s << std::endl;
     app_log() << "  " << driftn << std::endl;
     app_log() << "  " << drift << std::endl;
   }
 
   APP_ABORT("DensityMatrices1B::test_derivatives");
 }

◆ test_overlap()

void test_overlap ( )

inline

Definition at line 1289 of file DensityMatrices1B.cpp.

References qmcplusplus::abs(), APP_ABORT, qmcplusplus::app_log(), DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, qmcplusplus::conj(), DensityMatrices1B::DIM, DensityMatrices1B::lattice_, omptarget::min(), DensityMatrices1B::points, qmcplusplus::pow(), DensityMatrices1B::rcorner, Array< T, D, ALLOC >::resize(), DensityMatrices1B::scale, DensityMatrices1B::update_basis(), and DensityMatrices1B::volume.

Referenced by DensityMatrices1B::put().

 {
   //int ngrid = std::max(200,points);
   int ngrid = std::max(50, points);
   int ngtot = pow(ngrid, DIM);
 
   PosType rp;
   RealType du = scale / ngrid;
   RealType dV = volume / ngtot;
 
   PosType rmin = std::numeric_limits<RealType>::max();
   PosType rmax = -std::numeric_limits<RealType>::max();
   int gdims[DIM];
   gdims[0] = pow(ngrid, DIM - 1);
   for (int d = 1; d < DIM; ++d)
     gdims[d] = gdims[d - 1] / ngrid;
 
   Array<Value_t, 2> omat;
   omat.resize(basis_size, basis_size);
   for (int i = 0; i < basis_size; ++i)
     for (int j = 0; j < basis_size; ++j)
       omat(i, j) = 0.0;
 
   for (int p = 0; p < ngtot; ++p)
   {
     int nrem = p;
     for (int d = 0; d < DIM - 1; ++d)
     {
       int ind = nrem / gdims[d];
       rp[d]   = ind * du + du / 2;
       nrem -= ind * gdims[d];
     }
     rp[DIM - 1] = nrem * du + du / 2;
     rp          = lattice_.toCart(rp) + rcorner;
     update_basis(rp);
     for (int i = 0; i < basis_size; ++i)
       for (int j = 0; j < basis_size; ++j)
         omat(i, j) += qmcplusplus::conj(basis_values[i]) * basis_values[j] * dV;
     for (int d = 0; d < DIM; ++d)
     {
       rmin[d] = std::min(rmin[d], rp[d]);
       rmax[d] = std::max(rmax[d], rp[d]);
     }
   }
 
   app_log() << "DensityMatrices1B::test_overlap  checking overlap matrix" << std::endl;
   app_log() << "  rmin = " << rmin << std::endl;
   app_log() << "  rmax = " << rmax << std::endl;
   app_log() << "  overlap scale " << std::abs(omat(0, 0)) << std::endl;
   app_log() << "  overlap matrix:" << std::endl;
   for (int i = 0; i < basis_size; ++i)
   {
     app_log() << std::endl;
     for (int j = 0; j < basis_size; ++j)
       app_log() << std::abs(omat(i, j)) / std::abs(omat(0, 0)) << " ";
   }
   app_log() << std::endl;
   APP_ABORT("DensityMatrices1B::test_overlap");
 }

◆ update_basis()

void update_basis ( const PosType & r )

inline

Definition at line 1228 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_functions, DensityMatrices1B::basis_norms, DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, CompositeSPOSet::evaluateValue(), ParticleSet::makeMove(), DensityMatrices1B::Pq, ParticleSet::R, and ParticleSet::rejectMove().

Referenced by DensityMatrices1B::density_only(), DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::generate_particle_basis(), DensityMatrices1B::generate_sample_basis(), DensityMatrices1B::integrate(), DensityMatrices1B::normalize(), and DensityMatrices1B::test_overlap().

 {
   Pq.makeMove(0, r - Pq.R[0]);
   basis_functions.evaluateValue(Pq, 0, basis_values);
   Pq.rejectMove(0);
   for (int i = 0; i < basis_size; ++i)
     basis_values[i] *= basis_norms[i];
 }

◆ update_basis_d012()

void update_basis_d012 ( const PosType & r )

inline

Definition at line 1238 of file DensityMatrices1B.cpp.

References DensityMatrices1B::basis_functions, DensityMatrices1B::basis_gradients, DensityMatrices1B::basis_laplacians, DensityMatrices1B::basis_norms, DensityMatrices1B::basis_size, DensityMatrices1B::basis_values, CompositeSPOSet::evaluateVGL(), ParticleSet::makeMove(), DensityMatrices1B::Pq, ParticleSet::R, and ParticleSet::rejectMove().

Referenced by DensityMatrices1B::density_drift().

 {
   Pq.makeMove(0, r - Pq.R[0]);
   basis_functions.evaluateVGL(Pq, 0, basis_values, basis_gradients, basis_laplacians);
   Pq.rejectMove(0);
   for (int i = 0; i < basis_size; ++i)
     basis_values[i] *= basis_norms[i];
   for (int i = 0; i < basis_size; ++i)
     basis_gradients[i] *= basis_norms[i];
   for (int i = 0; i < basis_size; ++i)
     basis_laplacians[i] *= basis_norms[i];
 }

◆ warmup_sampling()

void warmup_sampling ( )

Definition at line 579 of file DensityMatrices1B.cpp.

References APP_ABORT, DensityMatrices1B::center, DensityMatrices1B::density, DensityMatrices1B::density_drift(), DensityMatrices1B::diffusion(), DensityMatrices1B::dpcur, DensityMatrices1B::generate_samples(), DensityMatrices1B::integrator, DensityMatrices1B::metropolis, DensityMatrices1B::rhocur, DensityMatrices1B::rpcur, DensityMatrices1B::sampling, qmcplusplus::sqrt(), DensityMatrices1B::timestep, DensityMatrices1B::warmed_up, and DensityMatrices1B::warmup.

Referenced by DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), and DensityMatrices1B::test_derivatives().

 {
   if (sampling == metropolis)
   {
     if (!warmed_up)
     {
       diffusion(std::sqrt(timestep), rpcur);
       rpcur += center;
       if (integrator == density)
         density_drift(rpcur, rhocur, dpcur);
       else
         APP_ABORT("DensityMatrices1B::warmup_sampling  invalid integrator");
     }
     generate_samples(1.0, warmup);
     warmed_up = true;
   }
 }

Member Data Documentation

◆ acceptance_ratio

RealType acceptance_ratio

Definition at line 132 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples().

◆ basis_functions

CompositeSPOSet basis_functions

Definition at line 68 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::set_state(), DensityMatrices1B::update_basis(), and DensityMatrices1B::update_basis_d012().

◆ basis_gradients

GradVector basis_gradients

Definition at line 71 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::density_drift(), DensityMatrices1B::initialize(), and DensityMatrices1B::update_basis_d012().

◆ basis_laplacians

ValueVector basis_laplacians

Definition at line 72 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::initialize(), and DensityMatrices1B::update_basis_d012().

◆ basis_norms

ValueVector basis_norms

Definition at line 70 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::DensityMatrices1B(), DensityMatrices1B::initialize(), DensityMatrices1B::normalize(), DensityMatrices1B::report(), DensityMatrices1B::update_basis(), and DensityMatrices1B::update_basis_d012().

◆ basis_size

◆ basis_values

ValueVector basis_values

Definition at line 69 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::density_drift(), DensityMatrices1B::density_only(), DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::generate_particle_basis(), DensityMatrices1B::generate_sample_basis(), DensityMatrices1B::initialize(), DensityMatrices1B::integrate(), DensityMatrices1B::normalize(), DensityMatrices1B::test_overlap(), DensityMatrices1B::update_basis(), and DensityMatrices1B::update_basis_d012().

◆ center

PosType center

Definition at line 124 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::report(), DensityMatrices1B::reset(), DensityMatrices1B::set_state(), and DensityMatrices1B::warmup_sampling().

◆ check_derivatives

bool check_derivatives

Definition at line 110 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ check_overlap

bool check_overlap

Definition at line 109 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::put(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ dens

RealType dens

Definition at line 78 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::density_drift(), DensityMatrices1B::density_only(), and DensityMatrices1B::test_derivatives().

◆ dpcur

PosType dpcur

Definition at line 140 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples(), and DensityMatrices1B::warmup_sampling().

◆ drift

PosType drift

Definition at line 79 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::density_drift(), and DensityMatrices1B::test_derivatives().

◆ E_BB

std::vector<Matrix_t*> E_BB

Definition at line 107 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::finalize(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ E_N

std::vector<Vector_t*> E_N

Definition at line 106 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::finalize(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ E_samp

std::vector<Value_t> E_samp

Definition at line 93 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::get_energies(), and DensityMatrices1B::getRequiredTraces().

◆ E_trace

CombinedTraceSample<TraceReal>* E_trace

Definition at line 94 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_check(), and DensityMatrices1B::evaluate_loop().

◆ eindex

int eindex

Definition at line 81 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::addObservables(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::registerCollectables(), and DensityMatrices1B::reset().

◆ energy_mat

bool energy_mat

Definition at line 67 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::addObservables(), DensityMatrices1B::evaluate(), DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::finalize(), DensityMatrices1B::getRequiredTraces(), DensityMatrices1B::initialize(), DensityMatrices1B::registerCollectables(), DensityMatrices1B::report(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ evaluator

evaluators evaluator

Definition at line 120 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate(), DensityMatrices1B::initialize(), DensityMatrices1B::report(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ ind_dims

int ind_dims[DIM]

Definition at line 136 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_uniform_grid(), and DensityMatrices1B::set_state().

◆ initialized

bool initialized

Definition at line 97 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::initialize(), DensityMatrices1B::report(), DensityMatrices1B::reset(), and DensityMatrices1B::~DensityMatrices1B().

◆ integrated_values

ValueVector integrated_values

Definition at line 73 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::initialize(), and DensityMatrices1B::integrate().

◆ integrator

integrators integrator

Definition at line 119 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_samples(), DensityMatrices1B::report(), DensityMatrices1B::reset(), DensityMatrices1B::set_state(), and DensityMatrices1B::warmup_sampling().

◆ lattice_

const Lattice_t& lattice_

Definition at line 82 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_uniform_grid(), DensityMatrices1B::generate_uniform_samples(), DensityMatrices1B::normalize(), DensityMatrices1B::report(), DensityMatrices1B::set_state(), and DensityMatrices1B::test_overlap().

◆ metric

RealType metric

Definition at line 137 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::report(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ N_BB

std::vector<Matrix_t*> N_BB

Definition at line 107 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::finalize(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ naccepted

int naccepted

Definition at line 131 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples().

◆ nindex

int nindex

Definition at line 80 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::addObservables(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::registerCollectables(), and DensityMatrices1B::reset().

◆ nmoves

int nmoves

Definition at line 130 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples().

◆ normalized

bool normalized

Definition at line 98 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::initialize(), DensityMatrices1B::normalize(), DensityMatrices1B::report(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ nparticles

int nparticles

Definition at line 102 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_loop(), DensityMatrices1B::get_energies(), DensityMatrices1B::getRequiredTraces(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ nspecies

int nspecies

Definition at line 103 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::addObservables(), DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::generate_particle_basis(), DensityMatrices1B::generate_sample_ratios(), DensityMatrices1B::get_energies(), DensityMatrices1B::initialize(), DensityMatrices1B::registerCollectables(), and DensityMatrices1B::report().

◆ Pc

const ParticleSet* Pc

Definition at line 85 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::getRequiredTraces().

◆ periodic

bool periodic

Definition at line 126 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::report(), and DensityMatrices1B::set_state().

◆ Phi_MB

Matrix_t Phi_MB

Definition at line 108 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ Phi_NB

std::vector<Matrix_t*> Phi_NB

Definition at line 107 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::finalize(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ Phi_Psi_NB

std::vector<Matrix_t*> Phi_Psi_NB

Definition at line 107 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::finalize(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ points

int points

Definition at line 122 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_uniform_grid(), DensityMatrices1B::normalize(), DensityMatrices1B::report(), DensityMatrices1B::reset(), DensityMatrices1B::set_state(), and DensityMatrices1B::test_overlap().

◆ Pq

ParticleSet& Pq

Definition at line 84 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_sample_ratios(), DensityMatrices1B::getRequiredTraces(), DensityMatrices1B::initialize(), DensityMatrices1B::update_basis(), and DensityMatrices1B::update_basis_d012().

◆ Psi

TrialWaveFunction& Psi

Definition at line 83 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_check(), DensityMatrices1B::generate_sample_ratios(), DensityMatrices1B::integrate(), and DensityMatrices1B::set_state().

◆ Psi_NM

std::vector<Matrix_t*> Psi_NM

Definition at line 107 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::finalize(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ psi_ratios

std::vector<ValueType> psi_ratios

Definition at line 77 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_sample_ratios(), and DensityMatrices1B::initialize().

◆ rcorner

PosType rcorner

Definition at line 124 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_uniform_grid(), DensityMatrices1B::generate_uniform_samples(), DensityMatrices1B::normalize(), DensityMatrices1B::report(), DensityMatrices1B::set_state(), and DensityMatrices1B::test_overlap().

◆ rhocur

RealType rhocur

Definition at line 141 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples(), and DensityMatrices1B::warmup_sampling().

◆ rpcur

PosType rpcur

Definition at line 139 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples(), and DensityMatrices1B::warmup_sampling().

◆ rsamples

std::vector<PosType> rsamples

Definition at line 75 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_check(), DensityMatrices1B::generate_density_samples(), DensityMatrices1B::generate_sample_basis(), DensityMatrices1B::generate_sample_ratios(), DensityMatrices1B::generate_samples(), DensityMatrices1B::generate_uniform_grid(), DensityMatrices1B::generate_uniform_samples(), DensityMatrices1B::initialize(), DensityMatrices1B::integrate(), DensityMatrices1B::report(), and DensityMatrices1B::test_derivatives().

◆ sample_weights

Vector<RealType> sample_weights

Definition at line 76 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::generate_density_samples(), DensityMatrices1B::generate_samples(), DensityMatrices1B::initialize(), and DensityMatrices1B::integrate().

◆ samples

int samples

Definition at line 101 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_check(), DensityMatrices1B::generate_sample_basis(), DensityMatrices1B::generate_sample_ratios(), DensityMatrices1B::generate_samples(), DensityMatrices1B::generate_uniform_grid(), DensityMatrices1B::generate_uniform_samples(), DensityMatrices1B::initialize(), DensityMatrices1B::integrate(), DensityMatrices1B::report(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ sampling

samplings sampling

Definition at line 121 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_samples(), DensityMatrices1B::initialize(), DensityMatrices1B::report(), DensityMatrices1B::reset(), DensityMatrices1B::set_state(), and DensityMatrices1B::warmup_sampling().

◆ scale

RealType scale

Definition at line 123 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_uniform_grid(), DensityMatrices1B::generate_uniform_samples(), DensityMatrices1B::normalize(), DensityMatrices1B::report(), DensityMatrices1B::reset(), DensityMatrices1B::set_state(), and DensityMatrices1B::test_overlap().

◆ species_name

std::vector<std::string> species_name

Definition at line 105 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::initialize(), and DensityMatrices1B::registerCollectables().

◆ species_size

std::vector<int> species_size

Definition at line 104 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::generate_particle_basis(), DensityMatrices1B::generate_sample_ratios(), DensityMatrices1B::initialize(), and DensityMatrices1B::report().

◆ T_trace

TraceSample<TraceComp>* T_trace

Definition at line 87 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::get_energies(), DensityMatrices1B::getRequiredTraces(), and DensityMatrices1B::reset().

◆ timers

TimerList_t timers

protected

Definition at line 26 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::generate_particle_basis(), DensityMatrices1B::generate_sample_basis(), DensityMatrices1B::generate_sample_ratios(), and DensityMatrices1B::generate_samples().

◆ timestep

RealType timestep

Definition at line 128 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::density_drift(), DensityMatrices1B::generate_density_samples(), DensityMatrices1B::report(), DensityMatrices1B::reset(), DensityMatrices1B::set_state(), DensityMatrices1B::test_derivatives(), and DensityMatrices1B::warmup_sampling().

◆ uniform_random

RandomBase<FullPrecRealType>* uniform_random

Definition at line 143 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::diffusion(), DensityMatrices1B::generate_samples(), DensityMatrices1B::reset(), and DensityMatrices1B::setRandomGenerator().

◆ use_drift

bool use_drift

Definition at line 129 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ Vc_trace

CombinedTraceSample<TraceReal>* Vc_trace

Definition at line 89 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::get_energies(), DensityMatrices1B::getRequiredTraces(), and DensityMatrices1B::reset().

◆ Vcc_trace

CombinedTraceSample<TraceReal>* Vcc_trace

Definition at line 92 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::get_energies(), DensityMatrices1B::getRequiredTraces(), and DensityMatrices1B::reset().

◆ volume

RealType volume

Definition at line 125 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::initialize(), DensityMatrices1B::normalize(), DensityMatrices1B::report(), DensityMatrices1B::set_state(), and DensityMatrices1B::test_overlap().

◆ volume_normed

bool volume_normed

Definition at line 99 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::initialize(), DensityMatrices1B::report(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ Vq_trace

CombinedTraceSample<TraceReal>* Vq_trace

Definition at line 88 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::get_energies(), DensityMatrices1B::getRequiredTraces(), and DensityMatrices1B::reset().

◆ Vqc_trace

CombinedTraceSample<TraceReal>* Vqc_trace

Definition at line 91 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::get_energies(), DensityMatrices1B::getRequiredTraces(), and DensityMatrices1B::reset().

◆ Vqq_trace

CombinedTraceSample<TraceReal>* Vqq_trace

Definition at line 90 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::get_energies(), DensityMatrices1B::getRequiredTraces(), and DensityMatrices1B::reset().

◆ w_trace

TraceSample<TraceReal>* w_trace

Definition at line 86 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::getRequiredTraces(), and DensityMatrices1B::reset().

◆ warmed_up

bool warmed_up

Definition at line 74 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), DensityMatrices1B::reset(), and DensityMatrices1B::warmup_sampling().

◆ warmup

int warmup

Definition at line 127 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::report(), DensityMatrices1B::reset(), DensityMatrices1B::set_state(), and DensityMatrices1B::warmup_sampling().

◆ write_acceptance_ratio

bool write_acceptance_ratio

Definition at line 133 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_density_samples(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

◆ write_rstats

bool write_rstats

Definition at line 134 of file DensityMatrices1B.h.

Referenced by DensityMatrices1B::generate_samples(), DensityMatrices1B::reset(), and DensityMatrices1B::set_state().

The documentation for this class was generated from the following files:

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/DensityMatrices1B.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/DensityMatrices1B.cpp

Public Types

Public Member Functions

Public Attributes

Protected Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ dens_t

◆ Grad_t

◆ GradVector

◆ Lattice_t

◆ Matrix_t

◆ pts_t

◆ Value_t

◆ ValueVector

◆ Vector_t

Member Enumeration Documentation

◆ anonymous enum

◆ evaluators

◆ integrators

◆ samplings

Constructor & Destructor Documentation

◆ DensityMatrices1B() [1/2]

◆ DensityMatrices1B() [2/2]

◆ ~DensityMatrices1B()

Member Function Documentation

◆ addObservables()

◆ checkoutScalarQuantities()

◆ collectScalarQuantities()

◆ compare() [1/2]

◆ compare() [2/2]

◆ contributeScalarQuantities()

◆ deleteScalarQuantities()

◆ density_drift()

◆ density_only()

◆ dependsOnWaveFunction()

◆ diffusion()

◆ evaluate()

◆ evaluate_check()

◆ evaluate_loop()

◆ evaluate_matrix()

◆ finalize()

◆ generate_density_samples()

◆ generate_particle_basis()

◆ generate_sample_basis()

◆ generate_sample_ratios()

◆ generate_samples()

◆ generate_uniform_grid()

◆ generate_uniform_samples()

◆ get()

◆ get_energies()

◆ getClassName()

◆ getRequiredTraces()

◆ initialize()

◆ integrate()

◆ makeClone()

◆ match()

◆ normalize()

◆ put()

◆ registerCollectables()

◆ report()

◆ reset()

◆ resetTargetParticleSet()

◆ same() [1/2]

◆ same() [2/2]

◆ set_state() [1/2]

◆ set_state() [2/2]

◆ setObservables()

◆ setParticlePropertyList()

◆ setRandomGenerator()

◆ test_derivatives()

◆ test_overlap()

◆ update_basis()

◆ update_basis_d012()

◆ warmup_sampling()

Member Data Documentation

◆ acceptance_ratio

◆ basis_functions

◆ basis_gradients

◆ basis_laplacians