Inheritance diagram for SlaterDetWithBackflow:

Collaboration diagram for SlaterDetWithBackflow:

Public Types
using	Determinant_t = DiracDeterminantWithBackflow

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
	SlaterDetWithBackflow (ParticleSet &targetPtcl, std::vector< std::unique_ptr< Determinant_t >> dets, std::unique_ptr< BackflowTransformation > BF)
	constructor More...

	~SlaterDetWithBackflow () override
	destructor More...

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

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

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

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

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

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

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...

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

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

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

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

SPOSetPtr	getPhi (int i=0) const

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

void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &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	testDerivGL (ParticleSet &P)

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	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 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	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...

Private Attributes
const std::vector< std::unique_ptr< Determinant_t > >	Dets
	container for the DiracDeterminants More...

const std::unique_ptr< BackflowTransformation >	BFTrans
	backflow transformation More...

Additional Inherited Members
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...

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

Definition at line 25 of file SlaterDetWithBackflow.h.

Member Typedef Documentation

◆ Determinant_t

using Determinant_t = DiracDeterminantWithBackflow

Definition at line 28 of file SlaterDetWithBackflow.h.

Constructor & Destructor Documentation

◆ SlaterDetWithBackflow()

SlaterDetWithBackflow	(	ParticleSet &	targetPtcl,
		std::vector< std::unique_ptr< Determinant_t >>	dets,
		std::unique_ptr< BackflowTransformation >	BF
	)

constructor

Parameters

targetPtcl	target Particleset
rn	release node

Definition at line 22 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, SlaterDetWithBackflow::Dets, and ParticleSet::groups().

     : Dets(std::move(dets)), BFTrans(std::move(BF))
 {
   assert(BFTrans);
   assert(Dets.size() == targetPtcl.groups());
 }

◆ ~SlaterDetWithBackflow()

~SlaterDetWithBackflow ( )

overridedefault

destructor

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 99 of file SlaterDetWithBackflow.h.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

   {
     BFTrans->acceptMove(P, iat);
     for (int i = 0; i < Dets.size(); i++)
       Dets[i]->acceptMove(P, iat);
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlineoverridevirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 46 of file SlaterDetWithBackflow.h.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

Referenced by SlaterDetWithBackflow::testDerivGL().

   {
     //if(Optimizable) {
     if (BFTrans->isOptimizable())
     {
       BFTrans->checkOutVariables(active);
       for (int i = 0; i < Dets.size(); i++)
         Dets[i]->checkOutVariables(active);
     }
   }

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

overridevirtual

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 80 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

 {
   BFTrans->copyFromBuffer(P, buf);
   for (int i = 0; i < Dets.size(); i++)
     Dets[i]->copyFromBuffer(P, buf);
 }

◆ evalGrad()

GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

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 75 of file SlaterDetWithBackflow.h.

References SlaterDetWithBackflow::Dets.

   {
     QMCTraits::GradType g;
     for (int i = 0; i < Dets.size(); ++i)
       g += Dets[i]->evalGrad(P, iat);
     return g;
   }

◆ evalGradSource() [1/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat
	)

inlineoverridevirtual

return the logarithmic gradient for the iat-th particle of the source particleset

Parameters

Pquantum	particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 83 of file SlaterDetWithBackflow.h.

References APP_ABORT.

   {
     APP_ABORT("Need to implement SlaterDetWithBackflow::evalGradSource() \n");
     return ValueType();
   }

◆ evalGradSource() [2/2]

GradType evalGradSource	(	ParticleSet &	P,
		ParticleSet &	source,
		int	iat,
		TinyVector< ParticleSet::ParticleGradient, OHMMS_DIM > &	grad_grad,
		TinyVector< ParticleSet::ParticleLaplacian, OHMMS_DIM > &	lapl_grad
	)

inlineoverridevirtual

Adds the gradient w.r.t.

the iat-th particle of the source particleset (ions) of the logarithmic gradient and laplacian w.r.t. the target paritlceset (electrons).

Parameters

P	quantum particle set (electrons)
source	classical particle set (ions)
iat	particle index of source (ion)
the	ion gradient of the elctron gradient
the	ion gradient of the elctron laplacian.

Returns: the log gradient of psi w.r.t. the source particle iat

Reimplemented from WaveFunctionComponent.

Definition at line 89 of file SlaterDetWithBackflow.h.

References APP_ABORT.

   {
     APP_ABORT("Need to implement SlaterDetWithBackflow::evalGradSource() \n");
     return GradType();
   }

◆ evaluateDerivatives()

void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	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 193 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

 {
   //testDerivGL(P);
   if (BFTrans->isOptimizable())
   {
     // build QP,Amat,Bmat_full,Xmat,Cmat,Ymat
     BFTrans->evaluateDerivatives(P);
     for (int i = 0; i < Dets.size(); i++)
       Dets[i]->evaluateDerivatives(P, optvars, dlogpsi, dhpsioverpsi);
   }
 }

◆ evaluateLog()

SlaterDetWithBackflow::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 53 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, SlaterDetWithBackflow::Dets, and WaveFunctionComponent::log_value_.

Referenced by SlaterDetWithBackflow::testDerivGL().

 {
   BFTrans->evaluate(P);
   log_value_ = 0.0;
   for (int i = 0; i < Dets.size(); ++i)
     log_value_ += Dets[i]->evaluateLog(P, G, L);
   return log_value_;
 }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne	(	ParticleSet &	P,
		std::vector< ValueType > &	ratios
	)

overridevirtual

evaluate the ratios of one virtual move with respect to all the particles

Parameters

P	reference particleset
ratios	$ratios[i]=\{{\bf R}\}\rightarrow {r_0,\cdots,r_i^p=pos,\cdots,r_{N-1}}$

Reimplemented from WaveFunctionComponent.

Definition at line 47 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::Dets.

 {
   for (int i = 0; i < Dets.size(); ++i)
     Dets[i]->evaluateRatiosAlltoOne(P, ratios);
 }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

overridevirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 40 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, SlaterDetWithBackflow::Dets, SlaterDetWithBackflow::extractOptimizableObjectRefs(), and UniqueOptObjRefs::push_back().

Referenced by SlaterDetWithBackflow::extractOptimizableObjectRefs(), and SlaterDetWithBackflow::testDerivGL().

 {
   opt_obj_refs.push_back(*BFTrans);
   for (int i = 0; i < Dets.size(); i++)
     Dets[i]->extractOptimizableObjectRefs(opt_obj_refs);
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 40 of file SlaterDetWithBackflow.h.

40 { return "SlaterDetWithBackflow"; }

◆ getPhi()

SPOSetPtr getPhi ( int i = 0 ) const

inline

Definition at line 126 of file SlaterDetWithBackflow.h.

References SlaterDetWithBackflow::Dets.

126 { return Dets[i]->getPhi(); }

qmcplusplus::SlaterDetWithBackflow::Dets

const std::vector< std::unique_ptr< Determinant_t > > Dets

container for the DiracDeterminants

Definition: SlaterDetWithBackflow.h:139

◆ isFermionic()

bool isFermionic ( ) const

inlinefinalvirtual

true, if this component is fermionic

Reimplemented from WaveFunctionComponent.

Definition at line 41 of file SlaterDetWithBackflow.h.

41 { return true; }

◆ isOptimizable()

bool isOptimizable ( ) const

overridevirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 34 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, qmcplusplus::det(), and SlaterDetWithBackflow::Dets.

Referenced by SlaterDetWithBackflow::makeClone().

 {
   return BFTrans->isOptimizable() ||
       std::any_of(Dets.begin(), Dets.end(), [](const auto& det) { return det->isOptimizable(); });
 }

◆ 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 87 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, qmcplusplus::det(), SlaterDetWithBackflow::Dets, and SlaterDetWithBackflow::isOptimizable().

 {
   auto bf = BFTrans->makeClone(tqp);
   std::vector<std::unique_ptr<Determinant_t>> dets;
   for (const auto& det : Dets)
     dets.push_back(det->makeCopyWithBF(det->getPhi()->makeClone(), *bf));
   auto myclone = std::make_unique<SlaterDetWithBackflow>(tqp, std::move(dets), std::move(bf));
   assert(myclone->isOptimizable() == isOptimizable());
   return myclone;
 }

◆ ratio()

PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

inlineoverridevirtual

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 SlaterDetWithBackflow.h.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

   {
     BFTrans->evaluatePbyP(P, iat);
     //BFTrans->evaluate(P);
     PsiValue ratio = 1.0;
     for (int i = 0; i < Dets.size(); ++i)
       ratio *= Dets[i]->ratio(P, iat);
     return ratio;
   }

◆ ratioGrad()

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

inlineoverridevirtual

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 65 of file SlaterDetWithBackflow.h.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

   {
     BFTrans->evaluatePbyPWithGrad(P, iat);
     //BFTrans->evaluate(P);
     PsiValue psi = 1.0;
     for (int i = 0; i < Dets.size(); ++i)
       psi *= Dets[i]->ratioGrad(P, iat, grad_iat);
     return psi;
   }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

overridevirtual

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 64 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

 {
   BFTrans->registerData(P, buf);
   for (int i = 0; i < Dets.size(); ++i)
     Dets[i]->registerData(P, buf);
 }

◆ 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 106 of file SlaterDetWithBackflow.h.

References SlaterDetWithBackflow::BFTrans, and SlaterDetWithBackflow::Dets.

   {
     BFTrans->restore(iat);
     for (int i = 0; i < Dets.size(); i++)
       Dets[i]->restore(iat);
   }

◆ testDerivGL()

void testDerivGL ( ParticleSet & P )

Definition at line 98 of file SlaterDetWithBackflow.cpp.

References APP_ABORT, qmcplusplus::app_log(), SlaterDetWithBackflow::BFTrans, SlaterDetWithBackflow::checkOutVariables(), SlaterDetWithBackflow::Dets, DiracDeterminantWithBackflow::evaluateDerivatives(), SlaterDetWithBackflow::evaluateLog(), SlaterDetWithBackflow::extractOptimizableObjectRefs(), ParticleSet::getTotalNum(), VariableSet::print(), Vector< T, Alloc >::resize(), VariableSet::size(), DiracDeterminantWithBackflow::testDerivFjj(), DiracDeterminantWithBackflow::testDerivLi(), and DiracDeterminantWithBackflow::testGGG().

 {
   // testing derivatives of G and L
   app_log() << "testing derivatives of G and L \n";
   opt_variables_type wfVars, wfvar_prime;
   UniqueOptObjRefs opt_obj_refs;
   extractOptimizableObjectRefs(opt_obj_refs);
   for (OptimizableObject& obj : opt_obj_refs)
     obj.checkInVariablesExclusive(wfVars);
   checkOutVariables(wfVars);
   int Nvars   = wfVars.size();
   wfvar_prime = wfVars;
   wfVars.print(std::cout);
   std::vector<RealType> dlogpsi;
   std::vector<RealType> dhpsi;
   dlogpsi.resize(Nvars);
   dhpsi.resize(Nvars);
   ParticleSet::ParticleGradient G0, G1, G2;
   ParticleSet::ParticleLaplacian L0, L1, L2;
   G0.resize(P.getTotalNum());
   G1.resize(P.getTotalNum());
   G2.resize(P.getTotalNum());
   L0.resize(P.getTotalNum());
   L1.resize(P.getTotalNum());
   L2.resize(P.getTotalNum());
   LogValue psi1 = 1.0;
   LogValue psi2 = 1.0;
   RealType dh   = 0.00001;
   for (int k = 0; k < Dets.size(); k++)
   {
     DiracDeterminantWithBackflow* Dets_ = dynamic_cast<DiracDeterminantWithBackflow*>(Dets[k].get());
     Dets_->testGGG(P);
     for (int i = 0; i < Nvars; i++)
     {
       Dets_->testDerivFjj(P, i);
       Dets_->testDerivLi(P, i);
     }
   }
   app_log() << "Nvars: " << Nvars << std::endl;
   for (int i = 0; i < Nvars; i++)
   {
     for (int j = 0; j < Nvars; j++)
       wfvar_prime[j] = wfVars[j];
     for (OptimizableObject& obj : opt_obj_refs)
       obj.checkInVariablesExclusive(wfvar_prime);
     BFTrans->evaluateDerivatives(P);
     G0 = 0.0;
     G1 = 0.0;
     G2 = 0.0;
     L0 = 0.0;
     L1 = 0.0;
     L2 = 0.0;
     for (int k = 0; k < Dets.size(); k++)
     {
       DiracDeterminantWithBackflow* Dets_ = dynamic_cast<DiracDeterminantWithBackflow*>(Dets[k].get());
       Dets_->evaluateDerivatives(P, wfVars, dlogpsi, dhpsi, &G0, &L0, i);
     }
 
     for (int j = 0; j < Nvars; j++)
       wfvar_prime[j] = wfVars[j];
     wfvar_prime[i] = wfVars[i] + dh;
     for (OptimizableObject& obj : opt_obj_refs)
       obj.checkInVariablesExclusive(wfvar_prime);
     BFTrans->evaluate(P);
     for (int k = 0; k < Dets.size(); k++)
       psi1 += Dets[k]->evaluateLog(P, G1, L1);
 
     for (int j = 0; j < Nvars; j++)
       wfvar_prime[j] = wfVars[j];
     wfvar_prime[i] = wfVars[i] - dh;
     for (OptimizableObject& obj : opt_obj_refs)
       obj.checkInVariablesExclusive(wfvar_prime);
     BFTrans->evaluate(P);
     for (int k = 0; k < Dets.size(); k++)
       psi2 += Dets[k]->evaluateLog(P, G2, L2);
 
     ParticleSet::SingleParticleValue tmp = 0.0;
     for (int q = 0; q < P.getTotalNum(); q++)
       tmp += (L1[q] - L2[q]) / (2.0 * dh);
     app_log() << i << "\n"
               << "Ldiff : " << L0[0] << "  " << tmp << "  " << L0[0] - tmp << std::endl;
     for (int k = 0; k < P.getTotalNum(); k++)
     {
       app_log() << G0[k] << std::endl
                 << (G1[k] - G2[k]) / (2.0 * dh) << std::endl
                 << "Gdiff: " << G0[k] - (G1[k] - G2[k]) / (2.0 * dh) << std::endl
                 << std::endl;
     }
   }
   for (OptimizableObject& obj : opt_obj_refs)
     obj.checkInVariablesExclusive(wfVars);
   APP_ABORT("Testing bF derivs \n");
 }

◆ updateBuffer()

SlaterDetWithBackflow::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 71 of file SlaterDetWithBackflow.cpp.

References SlaterDetWithBackflow::BFTrans, SlaterDetWithBackflow::Dets, and WaveFunctionComponent::log_value_.

 {
   BFTrans->updateBuffer(P, buf, fromscratch);
   log_value_ = 0.0;
   for (int i = 0; i < Dets.size(); ++i)
     log_value_ += Dets[i]->updateBuffer(P, buf, fromscratch);
   return log_value_;
 }

Member Data Documentation

◆ BFTrans

const std::unique_ptr<BackflowTransformation> BFTrans

private

backflow transformation

Definition at line 141 of file SlaterDetWithBackflow.h.

◆ Dets

const std::vector<std::unique_ptr<Determinant_t> > Dets

private

container for the DiracDeterminants

Definition at line 139 of file SlaterDetWithBackflow.h.

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

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

Public Types

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Determinant_t

Constructor & Destructor Documentation

◆ SlaterDetWithBackflow()

◆ ~SlaterDetWithBackflow()

Member Function Documentation

◆ acceptMove()

◆ checkOutVariables()

◆ copyFromBuffer()

◆ evalGrad()

◆ evalGradSource() [1/2]

◆ evalGradSource() [2/2]

◆ evaluateDerivatives()

◆ evaluateLog()

◆ evaluateRatiosAlltoOne()

◆ extractOptimizableObjectRefs()

◆ getClassName()

◆ getPhi()

◆ isFermionic()

◆ isOptimizable()

◆ makeClone()

◆ ratio()

◆ ratioGrad()

◆ registerData()

◆ restore()

◆ testDerivGL()

◆ updateBuffer()

Member Data Documentation

◆ BFTrans

◆ Dets