A composite Orbital. More...

Inheritance diagram for LatticeGaussianProduct:

Collaboration diagram for LatticeGaussianProduct:

Public Member Functions
	LatticeGaussianProduct (ParticleSet &centers, ParticleSet &ptcls)

	~LatticeGaussianProduct () override

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

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

PsiValue	ratio (ParticleSet &P, int iat) override
	evaluate the ratio 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...

void	registerData (ParticleSet &P, WFBufferType &buf) override
	equivalent to evalaute with additional data management More...

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

void	copyFromBuffer (ParticleSet &P, WFBufferType &buf) override
	copy the current data from a buffer 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...

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

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

void	evaluateLogAndStore (const ParticleSet &P, ParticleSet::ParticleGradient &dG, ParticleSet::ParticleLaplacian &dL)

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	checkOutVariables (const opt_variables_type &active)
	check out variational optimizable variables 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 bool	isOptimizable () const
	if true, this contains optimizable components More...

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

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)=0
	Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters. 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
std::vector< RealType >	ParticleAlpha

std::vector< int >	ParticleCenter

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
ParticleAttrib< RealType >	U

ParticleAttrib< RealType >	d2U

ParticleAttrib< PosType >	dU

RealType *	FirstAddressOfdU

RealType *	LastAddressOfdU

int	myTableID
	table index More...

ParticleSet &	CenterRef
	orbital centers More...

int	NumTargetPtcls

int	NumCenters

RealType	curVal

RealType	curLap

PosType	curGrad

Additional Inherited Members
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 > >

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...

Detailed Description

A composite Orbital.

Definition at line 27 of file LatticeGaussianProduct.h.

Constructor & Destructor Documentation

◆ LatticeGaussianProduct()

LatticeGaussianProduct	(	ParticleSet &	centers,
		ParticleSet &	ptcls
	)

Definition at line 24 of file LatticeGaussianProduct.cpp.

References ParticleSet::addTable(), LatticeGaussianProduct::CenterRef, LatticeGaussianProduct::d2U, LatticeGaussianProduct::dU, LatticeGaussianProduct::FirstAddressOfdU, ParticleSet::getTotalNum(), LatticeGaussianProduct::LastAddressOfdU, LatticeGaussianProduct::myTableID, LatticeGaussianProduct::NumCenters, LatticeGaussianProduct::NumTargetPtcls, OHMMS_DIM, Vector< T, Alloc >::resize(), and LatticeGaussianProduct::U.

                                                                                        : CenterRef(centers)
 {
   NumTargetPtcls = ptcls.getTotalNum();
   NumCenters     = centers.getTotalNum();
   myTableID      = ptcls.addTable(CenterRef);
   U.resize(NumTargetPtcls);
   dU.resize(NumTargetPtcls);
   d2U.resize(NumTargetPtcls);
   FirstAddressOfdU = &(dU[0][0]);
   LastAddressOfdU  = FirstAddressOfdU + dU.size() * OHMMS_DIM;
 }

◆ ~LatticeGaussianProduct()

~LatticeGaussianProduct ( )

overridedefault

Member Function Documentation

◆ acceptMove()

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

overridevirtual

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 127 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::curGrad, LatticeGaussianProduct::curLap, LatticeGaussianProduct::curVal, LatticeGaussianProduct::d2U, LatticeGaussianProduct::dU, and LatticeGaussianProduct::U.

 {
   U[iat]   = curVal;
   dU[iat]  = curGrad;
   d2U[iat] = curLap;
 }

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

overridevirtual

copy the current data from a buffer

Parameters

P	the ParticleSet to operate on
buf	PooledData which stores the data for each walker

copyFromBuffer uses the data stored by registerData

Implements WaveFunctionComponent.

Definition at line 191 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::d2U, Vector< T, Alloc >::first_address(), LatticeGaussianProduct::FirstAddressOfdU, PooledMemory< T_scalar, Alloc >::get(), Vector< T, Alloc >::last_address(), LatticeGaussianProduct::LastAddressOfdU, and LatticeGaussianProduct::U.

 {
   buf.get(U.first_address(), U.last_address());
   buf.get(d2U.first_address(), d2U.last_address());
   buf.get(FirstAddressOfdU, LastAddressOfdU);
 }

◆ evalGrad()

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 97 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::curGrad, ParticleSet::getDistTableAB(), LatticeGaussianProduct::myTableID, LatticeGaussianProduct::ParticleAlpha, and LatticeGaussianProduct::ParticleCenter.

 {
   const auto& d_table = P.getDistTableAB(myTableID);
   int icent           = ParticleCenter[iat];
   if (icent == -1)
     return GradType();
   RealType a      = ParticleAlpha[iat];
   PosType newdisp = -1.0 * d_table.getTempDispls()[icent];
   curGrad         = -2.0 * a * newdisp;
   return curGrad;
 }

◆ evaluateDerivatives()

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

inlineoverride

Definition at line 73 of file LatticeGaussianProduct.h.

77 {}

◆ evaluateLog()

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

overridevirtual

Parameters

P	input configuration containing N particles
G	a vector containing N gradients
L	a vector containing N laplacians

Returns: The wavefunction value $exp(-J({\bf R}))$

Upon exit, the gradient $G[i]={\bf \nabla}_i J({\bf R})$ and the laplacian $L[i]=\nabla^2_i J({\bf R})$ are accumulated. While evaluating the value of the Jastrow for a set of particles add the gradient and laplacian contribution of the Jastrow to G(radient) and L(aplacian) for local energy calculations such that

$G[i]+={\bf \nabla}_i J({\bf R})$

and

$L[i]+=\nabla^2_i J({\bf R}).$

Implements WaveFunctionComponent.

Definition at line 52 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::d2U, LatticeGaussianProduct::dU, ParticleSet::getDistTableAB(), WaveFunctionComponent::log_value_, LatticeGaussianProduct::myTableID, LatticeGaussianProduct::NumTargetPtcls, LatticeGaussianProduct::ParticleAlpha, and LatticeGaussianProduct::U.

 {
   const auto& d_table = P.getDistTableAB(myTableID);
   int icent           = 0;
   log_value_          = 0.0;
   RealType dist       = 0.0;
   PosType disp        = 0.0;
   for (int iat = 0; iat < NumTargetPtcls; iat++)
   {
     U[iat]     = 0.0;
     dU[iat]    = 0.0;
     d2U[iat]   = 0.0;
     RealType a = ParticleAlpha[iat];
     if (a > 0.0)
     {
       dist = d_table.getDistRow(iat)[icent];
       disp = -1.0 * d_table.getDisplRow(iat)[icent];
       log_value_ -= a * dist * dist;
       U[iat] += a * dist * dist;
       G[iat] -= 2.0 * a * disp;
       L[iat] -= 6.0 * a;
       icent++;
     }
   }
   return log_value_;
 }

◆ evaluateLogAndStore()

void evaluateLogAndStore	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	dG,
		ParticleSet::ParticleLaplacian &	dL
	)

Definition at line 134 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::d2U, LatticeGaussianProduct::dU, ParticleSet::getDistTableAB(), WaveFunctionComponent::log_value_, LatticeGaussianProduct::myTableID, LatticeGaussianProduct::NumTargetPtcls, LatticeGaussianProduct::ParticleAlpha, and LatticeGaussianProduct::U.

Referenced by LatticeGaussianProduct::registerData(), and LatticeGaussianProduct::updateBuffer().

 {
   const auto& d_table = P.getDistTableAB(myTableID);
   RealType dist       = 0.0;
   PosType disp        = 0.0;
   int icent           = 0;
   log_value_          = 0.0;
   U                   = 0.0;
   dU                  = 0.0;
   d2U                 = 0.0;
   for (int iat = 0; iat < NumTargetPtcls; iat++)
   {
     RealType a = ParticleAlpha[iat];
     if (a > 0.0)
     {
       dist = d_table.getDistRow(iat)[icent];
       disp = -1.0 * d_table.getDisplRow(iat)[icent];
       log_value_ -= a * dist * dist;
       U[iat] += a * dist * dist;
       dU[iat] -= 2.0 * a * disp;
       d2U[iat] -= 6.0 * a;
       dG[iat] -= 2.0 * a * disp;
       dL[iat] -= 6.0 * a;
       icent++;
     }
   }
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 49 of file LatticeGaussianProduct.h.

49 { return "LatticeGaussianProduct"; }

◆ 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 198 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::CenterRef, LatticeGaussianProduct::ParticleAlpha, and LatticeGaussianProduct::ParticleCenter.

 {
   auto j1copy            = std::make_unique<LatticeGaussianProduct>(CenterRef, tqp);
   j1copy->ParticleAlpha  = ParticleAlpha;
   j1copy->ParticleCenter = ParticleCenter;
   return j1copy;
 }

◆ ratio()

PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

overridevirtual

evaluate the ratio $exp(U(iat)-U_0(iat))$

Parameters

P	active particle set
iat	particle that has been moved.

Implements WaveFunctionComponent.

Definition at line 85 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::curVal, qmcplusplus::exp(), ParticleSet::getDistTableAB(), LatticeGaussianProduct::myTableID, LatticeGaussianProduct::ParticleAlpha, LatticeGaussianProduct::ParticleCenter, and LatticeGaussianProduct::U.

 {
   const auto& d_table = P.getDistTableAB(myTableID);
   int icent           = ParticleCenter[iat];
   if (icent == -1)
     return 1.0;
   RealType newdist = d_table.getTempDists()[icent];
   curVal           = ParticleAlpha[iat] * (newdist * newdist);
   return std::exp(static_cast<PsiValue>(U[iat] - curVal));
 }

◆ ratioGrad()

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 110 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::curGrad, LatticeGaussianProduct::curVal, qmcplusplus::exp(), ParticleSet::getDistTableAB(), LatticeGaussianProduct::myTableID, LatticeGaussianProduct::ParticleAlpha, LatticeGaussianProduct::ParticleCenter, and LatticeGaussianProduct::U.

 {
   const auto& d_table = P.getDistTableAB(myTableID);
   int icent           = ParticleCenter[iat];
   if (icent == -1)
     return 1.0;
   RealType a       = ParticleAlpha[iat];
   RealType newdist = d_table.getTempDists()[icent];
   PosType newdisp  = -1.0 * d_table.getTempDispls()[icent];
   curVal           = a * newdist * newdist;
   curGrad          = -2.0 * a * newdisp;
   grad_iat += curGrad;
   return std::exp(static_cast<PsiValue>(U[iat] - curVal));
 }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

overridevirtual

equivalent to evalaute with additional data management

Implements WaveFunctionComponent.

Definition at line 165 of file LatticeGaussianProduct.cpp.

References PooledMemory< T_scalar, Alloc >::add(), Vector< T, Alloc >::begin(), LatticeGaussianProduct::d2U, Vector< T, Alloc >::end(), LatticeGaussianProduct::evaluateLogAndStore(), LatticeGaussianProduct::FirstAddressOfdU, ParticleSet::G, ParticleSet::L, LatticeGaussianProduct::LastAddressOfdU, and LatticeGaussianProduct::U.

 {
   evaluateLogAndStore(P, P.G, P.L);
   // Add U, d2U and dU. Keep the order!!!
   buf.add(U.begin(), U.end());
   buf.add(d2U.begin(), d2U.end());
   buf.add(FirstAddressOfdU, LastAddressOfdU);
 }

◆ restore()

void restore ( int iat )

overridevirtual

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 125 of file LatticeGaussianProduct.cpp.

125 {}

◆ updateBuffer()

LatticeGaussianProduct::LogValue updateBuffer	(	ParticleSet &	P,
		WFBufferType &	buf,
		bool	fromscratch
	)

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 174 of file LatticeGaussianProduct.cpp.

References LatticeGaussianProduct::d2U, LatticeGaussianProduct::evaluateLogAndStore(), Vector< T, Alloc >::first_address(), LatticeGaussianProduct::FirstAddressOfdU, ParticleSet::G, ParticleSet::L, Vector< T, Alloc >::last_address(), LatticeGaussianProduct::LastAddressOfdU, WaveFunctionComponent::log_value_, PooledMemory< T_scalar, Alloc >::put(), and LatticeGaussianProduct::U.

 {
   evaluateLogAndStore(P, P.G, P.L);
   buf.put(U.first_address(), U.last_address());
   buf.put(d2U.first_address(), d2U.last_address());
   buf.put(FirstAddressOfdU, LastAddressOfdU);
   return log_value_;
 }

Member Data Documentation

◆ CenterRef

ParticleSet& CenterRef

private

orbital centers

Definition at line 36 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::LatticeGaussianProduct(), and LatticeGaussianProduct::makeClone().

◆ curGrad

PosType curGrad

private

Definition at line 39 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::acceptMove(), LatticeGaussianProduct::evalGrad(), and LatticeGaussianProduct::ratioGrad().

◆ curLap

RealType curLap

private

Definition at line 38 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::acceptMove().

◆ curVal

RealType curVal

private

Definition at line 38 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::acceptMove(), LatticeGaussianProduct::ratio(), and LatticeGaussianProduct::ratioGrad().

◆ d2U

ParticleAttrib<RealType> d2U

private

Definition at line 30 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::acceptMove(), LatticeGaussianProduct::copyFromBuffer(), LatticeGaussianProduct::evaluateLog(), LatticeGaussianProduct::evaluateLogAndStore(), LatticeGaussianProduct::LatticeGaussianProduct(), LatticeGaussianProduct::registerData(), and LatticeGaussianProduct::updateBuffer().

◆ dU

ParticleAttrib<PosType> dU

private

Definition at line 31 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::acceptMove(), LatticeGaussianProduct::evaluateLog(), LatticeGaussianProduct::evaluateLogAndStore(), and LatticeGaussianProduct::LatticeGaussianProduct().

◆ FirstAddressOfdU

RealType* FirstAddressOfdU

private

Definition at line 32 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::copyFromBuffer(), LatticeGaussianProduct::LatticeGaussianProduct(), LatticeGaussianProduct::registerData(), and LatticeGaussianProduct::updateBuffer().

◆ LastAddressOfdU

RealType * LastAddressOfdU

private

Definition at line 32 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::copyFromBuffer(), LatticeGaussianProduct::LatticeGaussianProduct(), LatticeGaussianProduct::registerData(), and LatticeGaussianProduct::updateBuffer().

◆ myTableID

int myTableID

private

table index

Definition at line 34 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::evalGrad(), LatticeGaussianProduct::evaluateLog(), LatticeGaussianProduct::evaluateLogAndStore(), LatticeGaussianProduct::LatticeGaussianProduct(), LatticeGaussianProduct::ratio(), and LatticeGaussianProduct::ratioGrad().

◆ NumCenters

int NumCenters

private

Definition at line 37 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::LatticeGaussianProduct().

◆ NumTargetPtcls

int NumTargetPtcls

private

Definition at line 37 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::evaluateLog(), LatticeGaussianProduct::evaluateLogAndStore(), and LatticeGaussianProduct::LatticeGaussianProduct().

◆ ParticleAlpha

std::vector<RealType> ParticleAlpha

Definition at line 42 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::evalGrad(), LatticeGaussianProduct::evaluateLog(), LatticeGaussianProduct::evaluateLogAndStore(), LatticeGaussianProduct::makeClone(), LatticeGaussianProduct::ratio(), and LatticeGaussianProduct::ratioGrad().

◆ ParticleCenter

std::vector<int> ParticleCenter

Definition at line 43 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::evalGrad(), LatticeGaussianProduct::makeClone(), LatticeGaussianProduct::ratio(), and LatticeGaussianProduct::ratioGrad().

◆ U

ParticleAttrib<RealType> U

private

Definition at line 30 of file LatticeGaussianProduct.h.

Referenced by LatticeGaussianProduct::acceptMove(), LatticeGaussianProduct::copyFromBuffer(), LatticeGaussianProduct::evaluateLog(), LatticeGaussianProduct::evaluateLogAndStore(), LatticeGaussianProduct::LatticeGaussianProduct(), LatticeGaussianProduct::ratio(), LatticeGaussianProduct::ratioGrad(), LatticeGaussianProduct::registerData(), and LatticeGaussianProduct::updateBuffer().

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

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

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ LatticeGaussianProduct()

◆ ~LatticeGaussianProduct()

Member Function Documentation

◆ acceptMove()

◆ copyFromBuffer()

◆ evalGrad()

◆ evaluateDerivatives()

◆ evaluateLog()

◆ evaluateLogAndStore()

◆ getClassName()

◆ makeClone()

◆ ratio()

◆ ratioGrad()

◆ registerData()

◆ restore()

◆ updateBuffer()

Member Data Documentation

◆ CenterRef

◆ curGrad

◆ curLap

◆ curVal

◆ d2U

◆ dU

◆ FirstAddressOfdU

◆ LastAddressOfdU

◆ myTableID

◆ NumCenters

◆ NumTargetPtcls

◆ ParticleAlpha

◆ ParticleCenter

◆ U