Inheritance diagram for ExampleHeComponent:

Collaboration diagram for ExampleHeComponent:

Public Types
using	OptVariablesType = optimize::VariableSet

using	PtclGrpIndexes = QMCTraits::PtclGrpIndexes

Public Types inherited from WaveFunctionComponent
enum	{ ORB_PBYP_RATIO, ORB_PBYP_ALL, ORB_PBYP_PARTIAL, ORB_WALKER, ORB_ALLWALKER }
	enum for a update mode More...

using	Walker_t = ParticleSet::Walker_t

using	WFBufferType = Walker_t::WFBuffer_t

using	BufferType = Walker_t::Buffer_t

using	RealMatrix_t = OrbitalSetTraits< RealType >::ValueMatrix

using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessType = OrbitalSetTraits< ValueType >::HessType

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	LogValue = std::complex< QTFull::RealType >

using	PsiValue = QTFull::ValueType

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
	ExampleHeComponent (const ParticleSet &ions, ParticleSet &els)

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

void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs) override
	extract underlying OptimizableObject references More...

bool	isOptimizable () const override
	if true, this contains optimizable components More...

void	checkInVariablesExclusive (OptVariablesType &active) override
	check in variational parameters to the global list of parameters used by the optimizer. More...

void	checkOutVariables (const OptVariablesType &active) override
	check out variational optimizable variables More...

void	resetParametersExclusive (const OptVariablesType &active) override
	reset the parameters during optimizations. More...

LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) override
	evaluate the value of the WaveFunctionComponent from scratch More...

void	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false) override
	a move for iat-th particle is accepted. More...

void	restore (int iat) override
	If a move for iat-th particle is rejected, restore to the content. More...

PsiValue	ratio (ParticleSet &P, int iat) override
	evaluate the ratio of the new to old WaveFunctionComponent value More...

GradType	evalGrad (ParticleSet &P, int iat) override
	return the current gradient for the iat-th particle More...

PsiValue	ratioGrad (ParticleSet &P, int iat, GradType &grad_iat) override
	evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient More...

void	evaluateDerivatives (ParticleSet &P, const OptVariablesType &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi) override
	Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters. More...

void	registerData (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

LogValue	updateBuffer (ParticleSet &P, WFBufferType &buf, bool fromscratch=false) override
	For particle-by-particle move. More...

void	copyFromBuffer (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

std::unique_ptr< WaveFunctionComponent >	makeClone (ParticleSet &tpq) const override
	make clone More...

bool	put (xmlNodePtr cur)

Public Member Functions inherited from WaveFunctionComponent
const LogValue &	get_log_value () const

	WaveFunctionComponent (const std::string &obj_name="")
	default constructor More...

virtual	~WaveFunctionComponent ()
	default destructor More...

virtual void	checkSanity () const
	Validate the internal consistency of the object. More...

const std::string &	getName () const
	return object name More...

PsiValue	getValue () const
	assembles the full value More...

virtual bool	isFermionic () const
	true, if this component is fermionic More...

virtual bool	isMultiDet () const
	true, if this component is multi-determinant More...

virtual void	registerTWFFastDerivWrapper (const ParticleSet &P, TWFFastDerivWrapper &twf) const
	Register the component with the TWFFastDerivWrapper wrapper. More...

virtual void	mw_evaluateLog (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list) const
	evaluate from scratch the same type WaveFunctionComponent of multiple walkers More...

virtual void	recompute (const ParticleSet &P)
	recompute the value of the WaveFunctionComponents which require critical accuracy. More...

virtual void	mw_recompute (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const

virtual void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi_all)

virtual void	prepareGroup (ParticleSet &P, int ig)
	Prepare internal data for updating WFC correspond to a particle group It should be called before moving particles of a given group. More...

virtual void	mw_prepareGroup (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) const

virtual GradType	evalGradWithSpin (ParticleSet &P, int iat, ComplexType &spingrad)
	return the current spin gradient for the iat-th particle Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const int iat, TWFGrads< CT > &grads_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

virtual GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int iat)
	return the logarithmic gradient for the iat-th particle of the source particleset More...

virtual GradType	evalGradSource (ParticleSet &P, ParticleSet &source, int iat, TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &grad_grad, TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &lapl_grad)
	Adds the gradient w.r.t. More...

virtual PsiValue	ratioGradWithSpin (ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new spin gradient Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

template<CoordsType CT>
void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grad_new) const

virtual void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient of multiple walkers More...

virtual void	mw_accept_rejectMove (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay=false) const
	moves of the iat-th particle on some walkers in a batch is accepted. More...

virtual void	completeUpdates ()
	complete all the delayed or asynchronous operations before leaving the p-by-p move region. More...

virtual void	mw_completeUpdates (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const
	complete all the delayed or asynchronous operations for all the walkers in a batch before leaving the p-by-p move region. More...

virtual void	mw_calcRatio (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios) const
	compute the ratio of the new to old WaveFunctionComponent value of multiple walkers More...

virtual LogValue	evaluateGL (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L, bool fromscratch)
	compute gradients and laplacian of the TWF with respect to each particle. More...

virtual void	mw_evaluateGL (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list, bool fromscratch) const
	evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers 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< WaveFunctionComponent > &wfc_list) const
	acquire a shared resource from a collection More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const
	return a shared resource to a collection More...

virtual RealType	KECorrection ()
	Return the Chiesa kinetic energy correction. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi)
	Compute the derivatives of the log of the wavefunction with respect to optimizable parameters. More...

virtual void	evaluateGradDerivatives (const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi)
	Calculates the derivatives of $\nabla \textnormal{log} \psi_f$ with respect to the optimizable parameters, and the dot product of this is then performed with the passed-in G_in gradient vector. More...

virtual void	finalizeOptimization ()

virtual void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios)
	evaluate the ratios of one virtual move with respect to all the particles More...

virtual void	evaluateRatios (const VirtualParticleSet &VP, std::vector< ValueType > &ratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	evaluateSpinorRatios (const VirtualParticleSet &VP, const std::pair< ValueVector, ValueVector > &spinor_multiplier, std::vector< ValueType > &ratios)
	Used by SOECPComponent for faster SOC evaluation. More...

virtual void	mw_evaluateRatios (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, std::vector< std::vector< ValueType >> &ratios) const
	evaluate ratios to evaluate the non-local PP multiple walkers More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios)
	evaluate ratios to evaluate the non-local PP More...

virtual void	mw_evalGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< GradType > &grad_now, std::vector< ComplexType > &spingrad_now) const
	compute the current gradients and spin gradients for the iat-th particle of multiple walkers More...

virtual void	mw_ratioGradWithSpin (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, std::vector< GradType > &grad_new, std::vector< ComplexType > &spingrad_new) const
	compute the ratio of the new to old WaveFunctionComponent value and the new gradient/spingradient of multiple walkers More...

Public Attributes
bool	opt_B

RealType	B

std::string	ID_B

RealType	A

RealType	Z

Public Attributes inherited from WaveFunctionComponent
int	UpdateMode
	current update mode More...

opt_variables_type	myVars
	list of variables this WaveFunctionComponent handles More...

size_t	Bytes_in_WFBuffer
	Bytes in WFBuffer. More...

Private Attributes
const ParticleSet &	ions_

const int	my_table_ee_idx_

const int	my_table_ei_idx_

OptVariablesType	my_vars_

Additional Inherited Members
Protected Attributes inherited from WaveFunctionComponent
const std::string	my_name_
	Name of the object It is required to be different for objects of the same derived type like multiple J1. More...

LogValue	log_value_
	Current $\log\phi$ . More...

Private Member Functions inherited from OptimizableObject
	OptimizableObject (const std::string &name)

const std::string &	getName () const

bool	isOptimized () const

virtual void	reportStatus (std::ostream &os)
	print the state, e.g., optimizables More...

void	setOptimization (bool state)

virtual void	writeVariationalParameters (hdf_archive &hout)
	Write the variational parameters for this object to the VP HDF file. More...

virtual void	readVariationalParameters (hdf_archive &hin)
	Read the variational parameters for this object from the VP HDF file. More...

Detailed Description

Definition at line 26 of file ExampleHeComponent.h.

Member Typedef Documentation

◆ OptVariablesType

using OptVariablesType = optimize::VariableSet

Definition at line 35 of file ExampleHeComponent.h.

◆ PtclGrpIndexes

using PtclGrpIndexes = QMCTraits::PtclGrpIndexes

Definition at line 36 of file ExampleHeComponent.h.

Constructor & Destructor Documentation

◆ ExampleHeComponent()

ExampleHeComponent	(	const ParticleSet &	ions,
		ParticleSet &	els
	)

inline

Definition at line 29 of file ExampleHeComponent.h.

       : OptimizableObject("example"),
         ions_(ions),
         my_table_ee_idx_(els.addTable(els, DTModes::NEED_TEMP_DATA_ON_HOST | DTModes::NEED_VP_FULL_TABLE_ON_HOST)),
         my_table_ei_idx_(els.addTable(ions, DTModes::NEED_VP_FULL_TABLE_ON_HOST)){};

Member Function Documentation

◆ acceptMove()

void acceptMove	(	ParticleSet &	P,
		int	iat,
		bool	safe_to_delay = `false`
	)

inlineoverridevirtual

a move for iat-th particle is accepted.

Update the current content.

Parameters

P	target ParticleSet
iat	index of the particle whose new position was proposed
safe_to_delay	if true, delayed accept is safe.

Implements WaveFunctionComponent.

Definition at line 49 of file ExampleHeComponent.h.

49 {}

◆ checkInVariablesExclusive()

void checkInVariablesExclusive ( OptVariablesType & active )

inlineoverridevirtual

check in variational parameters to the global list of parameters used by the optimizer.

Parameters

active a super set of optimizable variables

The existing checkInVariables implementation in WFC/SPO/.. are inclusive and it calls checkInVariables of its members class A: public SPOSet {} class B: public WFC { A objA; checkInVariables() { objA.checkInVariables(); } };

With OptimizableObject, class A: public OptimizableObject {} class B: public OptimizableObject { A objA; checkInVariablesExclusive() { // should not call objA.checkInVariablesExclusive() if objA has been extracted; } }; A vector of OptimizableObject, will be created by calling extractOptimizableObjects(). All the checkInVariablesExclusive() will be called through this vector and thus checkInVariablesExclusive implementation should only handle non-OptimizableObject members.

Implements OptimizableObject.

Definition at line 41 of file ExampleHeComponent.h.

References VariableSet::insertFrom(), and ExampleHeComponent::my_vars_.

Referenced by qmcplusplus::TEST_CASE().

41 { active.insertFrom(my_vars_); }

qmcplusplus::ExampleHeComponent::my_vars_

OptVariablesType my_vars_

Definition: ExampleHeComponent.h:87

◆ checkOutVariables()

void checkOutVariables ( const OptVariablesType & active )

inlineoverridevirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 42 of file ExampleHeComponent.h.

References VariableSet::getIndex(), and ExampleHeComponent::my_vars_.

Referenced by qmcplusplus::TEST_CASE().

42 { my_vars_.getIndex(active); }

qmcplusplus::ExampleHeComponent::my_vars_

OptVariablesType my_vars_

Definition: ExampleHeComponent.h:87

optimize::VariableSet::getIndex

int getIndex(const std::string &vname) const

return the Index vaule for the named parameter

Definition: VariableSet.cpp:177

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Copy data or attach memory from a walker buffer to the objects of this class. The log value, P.G and P.L contribution from the objects of this class are also added.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 69 of file ExampleHeComponent.h.

69 {}

◆ evalGrad()

ExampleHeComponent::GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

overridevirtual

return the current gradient for the iat-th particle

Parameters

P	quantum particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 140 of file ExampleHeComponent.cpp.

References ExampleHeComponent::A, ExampleHeComponent::B, DistanceTableAA::getDistances(), DistanceTableAB::getDistances(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ExampleHeComponent::my_table_ee_idx_, ExampleHeComponent::my_table_ei_idx_, and ExampleHeComponent::Z.

Referenced by qmcplusplus::TEST_CASE().

 {
   const auto& ei_table  = P.getDistTableAB(my_table_ei_idx_);
   const auto& ei_dists  = ei_table.getDistances();
   const auto& ei_displs = ei_table.getDisplacements();
 
   double r  = ei_dists[iat][0];
   auto rhat = ei_displs[iat][0] / r;
 
   const auto& ee_table  = P.getDistTableAA(my_table_ee_idx_);
   const auto& ee_dists  = ee_table.getDistances();
   const auto& ee_displs = ee_table.getDisplacements();
 
   // only the lower triangle of e-e Distances and Displacements can be used.
   double r12  = ee_dists[1][0];
   auto rhat12 = (iat == 0 ? -ee_displs[1][0] : ee_displs[1][0]) / r12;
 
   double du = A / ((B * r12 + 1) * (B * r12 + 1));
 
   return Z * rhat + rhat12 * du;
 }

◆ evaluateDerivatives()

void evaluateDerivatives	(	ParticleSet &	P,
		const OptVariablesType &	optvars,
		Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

overridevirtual

Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters.

Parameters

P	particle set
optvars	optimizable parameters
dlogpsi	array of derivatives of the log of the wavefunction. Add the contribution from this component.
dhpsioverpsi	array of Hamiltonian derivatives. Add the kinetic energy derivatives contribution from this component. $-\frac{1}{2}{\partial}_\alpha \tilde L - G \cdot {\partial}_\alpha \tilde G$ . $\tilde L$ and $\tilde G$ are from this WaveFunctionComponent. is from TrialWaveFunction. The 1/m factor is applied in TrialWaveFunction. This is a bug when the particle set doesn't hold equal mass particles.

Implements WaveFunctionComponent.

Definition at line 228 of file ExampleHeComponent.cpp.

References ExampleHeComponent::A, ExampleHeComponent::B, DistanceTableAA::getDistances(), DistanceTableAB::getDistances(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ExampleHeComponent::my_table_ee_idx_, ExampleHeComponent::my_table_ei_idx_, qmcplusplus::pow(), and ExampleHeComponent::Z.

Referenced by qmcplusplus::TEST_CASE().

 {
   using RealGradType = TinyVector<RealType, 3>;
 
   double tmpB = std::real(optvars[0]);
 
   const auto& ee_table   = P.getDistTableAA(my_table_ee_idx_);
   const auto& ee_dists   = ee_table.getDistances();
   const auto& ee_displs  = ee_table.getDisplacements();
   const auto& ee_temp_r  = ee_table.getTempDists();
   const auto& ee_temp_dr = ee_table.getTempDispls();
 
   double r12  = ee_dists[1][0];
   auto rhat12 = ee_displs[1][0] / r12;
 
   const auto& ei_table   = P.getDistTableAB(my_table_ei_idx_);
   const auto& ei_dists   = ei_table.getDistances();
   const auto& ei_displs  = ei_table.getDisplacements();
   const auto& ei_temp_r  = ei_table.getTempDists();
   const auto& ei_temp_dr = ei_table.getTempDispls();
 
   double r1 = ei_dists[0][0];
   double r2 = ei_dists[1][0];
 
   auto rhat1 = ei_displs[0][0] / r1;
   auto rhat2 = ei_displs[1][0] / r2;
 
   dlogpsi[0] = A * r12 * r12 / ((tmpB * r12 + 1) * (tmpB * r12 + 1)) - A / (tmpB * tmpB);
 
   double df       = -Z;
   double du       = A / ((B * r12 + 1) * (B * r12 + 1));
   RealGradType G1 = -df * rhat1 - rhat12 * du;
   RealGradType G2 = -df * rhat2 + rhat12 * du;
 
   double dudb      = -2 * A * r12 / std::pow(B * r12 + 1, 3);
   RealGradType dG1 = rhat12 * dudb;
   RealGradType dG2 = -1 * rhat12 * dudb;
 
   double dlap = -6 * A / std::pow((tmpB * r12 + 1), 4);
   dhpsioverpsi[0] =
       dlap + (G1[0] * dG1[0] + G1[1] * dG1[1] + G1[2] * dG1[2]) + (G2[0] * dG2[0] + G2[1] * dG2[1] + G2[2] * dG2[2]);
 }

◆ evaluateLog()

ExampleHeComponent::LogValue evaluateLog	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L
	)

overridevirtual

evaluate the value of the WaveFunctionComponent from scratch

Parameters

[in]	P	active ParticleSet
[out]	G	Gradients, $\nabla\ln\Psi$
[out]	L	Laplacians, $\nabla^2\ln\Psi$

Returns: the log value

Mainly for walker-by-walker move. The initial stage of particle-by-particle move also uses this. causes complete state update in WFC's

Implements WaveFunctionComponent.

Definition at line 65 of file ExampleHeComponent.cpp.

References ExampleHeComponent::A, ExampleHeComponent::B, DistanceTableAA::getDistances(), DistanceTableAB::getDistances(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), qmcplusplus::log(), WaveFunctionComponent::log_value_, ExampleHeComponent::my_table_ee_idx_, ExampleHeComponent::my_table_ei_idx_, norm(), qmcplusplus::sqrt(), and ExampleHeComponent::Z.

Referenced by qmcplusplus::TEST_CASE(), and ExampleHeComponent::updateBuffer().

 {
   const auto& ee_table  = P.getDistTableAA(my_table_ee_idx_);
   const auto& ee_dists  = ee_table.getDistances();
   const auto& ee_displs = ee_table.getDisplacements();
   // Only the lower triangle is up-to-date after particle-by-particle moves
   double r12  = ee_dists[1][0];
   auto rhat12 = ee_displs[1][0] / r12;
 
   const auto& ei_table  = P.getDistTableAB(my_table_ei_idx_);
   const auto& ei_dists  = ei_table.getDistances();
   const auto& ei_displs = ei_table.getDisplacements();
 
   // First index is electron, second index is ion
   double r1 = ei_dists[0][0];
   double r2 = ei_dists[1][0];
 
   auto rhat1 = ei_displs[0][0] / r1;
   auto rhat2 = ei_displs[1][0] / r2;
 
   // Normalization for STO is not strictly necessary in this example, but it
   // makes the values directly comparable to existing code
   double norm = 0.5 / std::sqrt(M_PI);
 
   double du = A / ((B * r12 + 1) * (B * r12 + 1));
 
   double df1 = -Z;
   G[0]       = -df1 * rhat1 - du * rhat12;
   // Previous line copies all three components and is the same as
   //G[0][0] = -df1*rhat1[0];
   //G[0][1] = -df1*rhat1[1];
   //G[0][2] = -df1*rhat1[2];
 
   double df2 = -Z;
   G[1]       = -df2 * rhat2 + du * rhat12;
 
   double del_u = 2 * A / (r12 * (B * r12 + 1) * (B * r12 + 1) * (B * r12 + 1));
 
   L[0] = -2 * Z / r1 - del_u;
   L[1] = -2 * Z / r2 - del_u;
 
   double u = A * r12 / (B * r12 + 1) - A / B;
 
   log_value_ = -Z * (r1 + r2) + std::log(norm * norm) - u;
   return log_value_;
 }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

inlineoverridevirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 39 of file ExampleHeComponent.h.

References UniqueOptObjRefs::push_back().

39 { opt_obj_refs.push_back(*this); }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 38 of file ExampleHeComponent.h.

38 { return "ExampleHeComponent"; }

◆ isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 40 of file ExampleHeComponent.h.

40 { return true; }

◆ makeClone()

std::unique_ptr< WaveFunctionComponent > makeClone ( ParticleSet & tqp ) const

overridevirtual

make clone

Parameters

tqp	target Quantum ParticleSet
deepcopy	if true, make a decopy

If not true, return a proxy class

Reimplemented from WaveFunctionComponent.

Definition at line 207 of file ExampleHeComponent.cpp.

 {
   return std::make_unique<ExampleHeComponent>(*this);
 }

◆ put()

bool put ( xmlNodePtr cur )

Definition at line 21 of file ExampleHeComponent.cpp.

References ExampleHeComponent::A, OhmmsAttributeSet::add(), ExampleHeComponent::B, VariableSet::clear(), ExampleHeComponent::ID_B, VariableSet::insert(), ExampleHeComponent::my_vars_, ExampleHeComponent::opt_B, optimize::OTHER_P, OhmmsAttributeSet::put(), putContent(), and ExampleHeComponent::Z.

 {
   cur = cur->xmlChildrenNode;
   while (cur != NULL)
   {
     std::string cname((const char*)(cur->name));
 
     if (cname == "var")
     {
       std::string id_in;
       std::string p_name;
       OhmmsAttributeSet rAttrib;
       rAttrib.add(id_in, "id");
       rAttrib.add(p_name, "name");
       rAttrib.put(cur);
 
 
       if (p_name == "B")
       {
         ID_B = id_in;
         putContent(B, cur);
         opt_B = true;
       }
     }
     cur = cur->next;
   }
 
   my_vars_.clear();
 
   if (opt_B)
     my_vars_.insert(ID_B, B, opt_B, optimize::OTHER_P);
 
 
   // Electron-nucleus cusp
   Z = 2.0;
 
   // Electron-electron cusp
   A = -0.5;
   //A = 0.0;
 
 
   return true;
 }

◆ ratio()

ExampleHeComponent::PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

overridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value

Parameters

P	the active ParticleSet
iat	the index of a particle

Returns: $\psi( \{ {\bf R}^{'} \} )/ \psi( \{ {\bf R}\})$

Specialized for particle-by-particle move

Implements WaveFunctionComponent.

Definition at line 114 of file ExampleHeComponent.cpp.

References ExampleHeComponent::A, ExampleHeComponent::B, qmcplusplus::exp(), DistanceTableAA::getDistances(), DistanceTableAB::getDistances(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ExampleHeComponent::my_table_ee_idx_, ExampleHeComponent::my_table_ei_idx_, and ExampleHeComponent::Z.

Referenced by qmcplusplus::TEST_CASE().

 {
   const auto& ee_table  = P.getDistTableAA(my_table_ee_idx_);
   const auto& ee_dists  = ee_table.getDistances();
   const auto& ee_temp_r = ee_table.getTempDists();
 
   // only the lower triangle of e-e Distances and Displacements can be used.
   double r12_old = ee_dists[1][0];
   double r12_new = ee_temp_r[iat == 0 ? 1 : 0];
 
   const auto& ei_table  = P.getDistTableAB(my_table_ei_idx_);
   const auto& ei_dists  = ei_table.getDistances();
   const auto& ei_temp_r = ei_table.getTempDists();
 
   double r_old = ei_dists[iat][0];
   double r_new = ei_temp_r[0];
 
   double u_old = A * r12_old / (B * r12_old + 1);
   double u_new = A * r12_new / (B * r12_new + 1);
 
   double log_v_old = -Z * (r_old)-u_old;
   double log_v_new = -Z * (r_new)-u_new;
 
   return std::exp(static_cast<PsiValue>(log_v_new - log_v_old));
 }

◆ ratioGrad()

ExampleHeComponent::PsiValue ratioGrad	(	ParticleSet &	P,
		int	iat,
		GradType &	grad_iat
	)

overridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient

Parameters

P	the active ParticleSet
iat	the index of a particle
grad_iat	Gradient for the active particle

Reimplemented from WaveFunctionComponent.

Definition at line 162 of file ExampleHeComponent.cpp.

References ExampleHeComponent::A, ExampleHeComponent::B, qmcplusplus::exp(), DistanceTableAA::getDistances(), DistanceTableAB::getDistances(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ExampleHeComponent::my_table_ee_idx_, ExampleHeComponent::my_table_ei_idx_, and ExampleHeComponent::Z.

Referenced by qmcplusplus::TEST_CASE().

 {
   const auto& ee_table   = P.getDistTableAA(my_table_ee_idx_);
   const auto& ee_dists   = ee_table.getDistances();
   const auto& ee_displs  = ee_table.getDisplacements();
   const auto& ee_temp_r  = ee_table.getTempDists();
   const auto& ee_temp_dr = ee_table.getTempDispls();
 
   const int jat = (iat == 0 ? 1 : 0);
   // only the lower triangle of e-e Distances and Displacements can be used.
   double r12_old = ee_dists[1][0];
   double r12_new = ee_temp_r[jat];
 
   auto rhat12 = ee_temp_dr[jat] / r12_new;
 
   const auto& ei_table   = P.getDistTableAB(my_table_ei_idx_);
   const auto& ei_dists   = ei_table.getDistances();
   const auto& ei_displs  = ei_table.getDisplacements();
   const auto& ei_temp_r  = ei_table.getTempDists();
   const auto& ei_temp_dr = ei_table.getTempDispls();
 
   double r_old = ei_dists[iat][0];
   double r_new = ei_temp_r[0];
 
   auto rhat = ei_temp_dr[0] / r_new;
 
   double du = A / ((B * r12_new + 1) * (B * r12_new + 1));
   double df = -Z;
   grad_iat  = -df * rhat + du * rhat12;
 
   double u_old = A * r12_old / (B * r12_old + 1);
   double u_new = A * r12_new / (B * r12_new + 1);
 
   double log_v_old = -Z * (r_old)-u_old;
   double log_v_new = -Z * (r_new)-u_new;
 
   return std::exp(static_cast<PsiValue>(log_v_new - log_v_old));
 }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

For particle-by-particle move.

Requests space in the buffer based on the data type sizes of the objects in this class.

Parameters

P	particle set
buf	Anonymous storage

Implements WaveFunctionComponent.

Definition at line 65 of file ExampleHeComponent.h.

65 {}

◆ resetParametersExclusive()

void resetParametersExclusive ( const OptVariablesType & active )

overridevirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

Implements OptimizableObject.

Definition at line 212 of file ExampleHeComponent.cpp.

References ExampleHeComponent::B, ExampleHeComponent::my_vars_, ExampleHeComponent::opt_B, VariableSet::size(), and VariableSet::where().

Referenced by qmcplusplus::TEST_CASE().

 {
   if (my_vars_.size())
   {
     int ia = my_vars_.where(0);
     if (ia > -1)
     {
       int i = 0;
       if (opt_B)
       {
         B = std::real(my_vars_[i++] = active[ia++]);
       }
     }
   }
 }

◆ restore()

void restore ( int iat )

inlineoverridevirtual

If a move for iat-th particle is rejected, restore to the content.

Parameters

iat	index of the particle whose new position was proposed

Ye: hopefully we can gradually move away from restore

Implements WaveFunctionComponent.

Definition at line 51 of file ExampleHeComponent.h.

51 {}

◆ updateBuffer()

ExampleHeComponent::LogValue updateBuffer	(	ParticleSet &	P,
		WFBufferType &	buf,
		bool	fromscratch = `false`
	)

overridevirtual

For particle-by-particle move.

Put the objects of this class in the walker buffer or forward the memory cursor.

Parameters

P	particle set
buf	Anonymous storage
fromscratch	request recomputing the precision critical pieces of wavefunction from scratch

Returns: log value of the wavefunction.

Implements WaveFunctionComponent.

Definition at line 202 of file ExampleHeComponent.cpp.

References ExampleHeComponent::evaluateLog(), ParticleSet::G, and ParticleSet::L.

 {
   return evaluateLog(P, P.G, P.L);
 }

Member Data Documentation

◆ A

RealType A

Definition at line 79 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::evalGrad(), ExampleHeComponent::evaluateDerivatives(), ExampleHeComponent::evaluateLog(), ExampleHeComponent::put(), ExampleHeComponent::ratio(), and ExampleHeComponent::ratioGrad().

◆ B

RealType B

Definition at line 76 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::evalGrad(), ExampleHeComponent::evaluateDerivatives(), ExampleHeComponent::evaluateLog(), ExampleHeComponent::put(), ExampleHeComponent::ratio(), ExampleHeComponent::ratioGrad(), ExampleHeComponent::resetParametersExclusive(), and qmcplusplus::TEST_CASE().

◆ ID_B

std::string ID_B

Definition at line 77 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::put().

◆ ions_

const ParticleSet& ions_

private

Definition at line 83 of file ExampleHeComponent.h.

◆ my_table_ee_idx_

const int my_table_ee_idx_

private

Definition at line 84 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::evalGrad(), ExampleHeComponent::evaluateDerivatives(), ExampleHeComponent::evaluateLog(), ExampleHeComponent::ratio(), and ExampleHeComponent::ratioGrad().

◆ my_table_ei_idx_

const int my_table_ei_idx_

private

Definition at line 85 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::evalGrad(), ExampleHeComponent::evaluateDerivatives(), ExampleHeComponent::evaluateLog(), ExampleHeComponent::ratio(), and ExampleHeComponent::ratioGrad().

◆ my_vars_

OptVariablesType my_vars_

private

Definition at line 87 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::checkInVariablesExclusive(), ExampleHeComponent::checkOutVariables(), ExampleHeComponent::put(), and ExampleHeComponent::resetParametersExclusive().

◆ opt_B

bool opt_B

Definition at line 75 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::put(), and ExampleHeComponent::resetParametersExclusive().

◆ Z

RealType Z

Definition at line 80 of file ExampleHeComponent.h.

Referenced by ExampleHeComponent::evalGrad(), ExampleHeComponent::evaluateDerivatives(), ExampleHeComponent::evaluateLog(), ExampleHeComponent::put(), ExampleHeComponent::ratio(), and ExampleHeComponent::ratioGrad().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/ExampleHeComponent.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/ExampleHeComponent.cpp

Public Types

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ OptVariablesType

◆ PtclGrpIndexes

Constructor & Destructor Documentation

◆ ExampleHeComponent()

Member Function Documentation

◆ acceptMove()

◆ checkInVariablesExclusive()

◆ checkOutVariables()

◆ copyFromBuffer()

◆ evalGrad()

◆ evaluateDerivatives()

◆ evaluateLog()

◆ extractOptimizableObjectRefs()

◆ getClassName()

◆ isOptimizable()

◆ makeClone()

◆ put()

◆ ratio()

◆ ratioGrad()

◆ registerData()

◆ resetParametersExclusive()

◆ restore()

◆ updateBuffer()

Member Data Documentation

◆ A

◆ B

◆ ID_B

◆ ions_

◆ my_table_ee_idx_

◆ my_table_ei_idx_

◆ my_vars_

◆ opt_B

◆ Z