JastrowBuilder using RPA functor Modification of RPAJastrow. More...

Inheritance diagram for RPAJastrow:

Collaboration diagram for RPAJastrow:

Public Member Functions
	RPAJastrow (ParticleSet &target)

	~RPAJastrow () override

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

bool	put (xmlNodePtr cur)

void	buildOrbital (const std::string &name, const std::string &UL, const std::string &US, const std::string &RF, RealType R, RealType K)

void	makeShortRange ()

void	makeLongRange ()

void	setHandler (std::unique_ptr< HandlerType > Handler)

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

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

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

LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) override
	evaluate the value of the WaveFunctionComponent from scratch 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	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
	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 &tqp) const override
	this is a great deal of logic for make clone I'm wondering what is going on 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...

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...

Private Types
using	HandlerType = LRHandlerBase

using	FuncType = BsplineFunctor< RealType >

using	GridType = LinearGrid< RealType >

Private Attributes
bool	IgnoreSpin

bool	DropLongRange

bool	DropShortRange

RealType	Rs

RealType	Kc

RealType	Rcut

std::string	ID_Rs

std::string	rpafunc

std::string	MyName

std::unique_ptr< HandlerType >	myHandler
	main handler More...

kSpaceJastrow *	LongRangeRPA
	object to handle the long-range part More...


WaveFunctionComponent *	ShortRangeRPA

FuncType *	nfunc
	numerical function owned by ShortRangeRPA More...

GridType *	myGrid

ParticleSet &	targetPtcl

UPtrVector< WaveFunctionComponent >	Psi
	A list of WaveFunctionComponent*. More...

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 > >

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

JastrowBuilder using RPA functor Modification of RPAJastrow.

Definition at line 32 of file RPAJastrow.h.

Member Typedef Documentation

◆ FuncType

using FuncType = BsplineFunctor<RealType>

private

Definition at line 35 of file RPAJastrow.h.

◆ GridType

using GridType = LinearGrid<RealType>

private

Definition at line 36 of file RPAJastrow.h.

◆ HandlerType

using HandlerType = LRHandlerBase

private

Definition at line 34 of file RPAJastrow.h.

Constructor & Destructor Documentation

◆ RPAJastrow()

RPAJastrow ( ParticleSet & target )

Definition at line 34 of file RPAJastrow.cpp.

34 : targetPtcl(target) {}

qmcplusplus::RPAJastrow::targetPtcl

ParticleSet & targetPtcl

Definition: RPAJastrow.h:119

◆ ~RPAJastrow()

~RPAJastrow ( )

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 246 of file RPAJastrow.cpp.

References RPAJastrow::Psi.

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

◆ buildOrbital()

void buildOrbital	(	const std::string &	name,
		const std::string &	UL,
		const std::string &	US,
		const std::string &	RF,
		RealType	R,
		RealType	K
	)

Definition at line 67 of file RPAJastrow.cpp.

References qmcplusplus::app_log(), RPAJastrow::DropLongRange, RPAJastrow::DropShortRange, ParticleSet::getLattice(), ParticleSet::getSimulationCell(), ParticleSet::getTotalNum(), RPAJastrow::ID_Rs, qmcplusplus::Units::energy::K, RPAJastrow::Kc, RPAJastrow::makeLongRange(), RPAJastrow::makeShortRange(), RPAJastrow::myHandler, RPAJastrow::MyName, qmcplusplus::pow(), RPAJastrow::rpafunc, RPAJastrow::Rs, and RPAJastrow::targetPtcl.

Referenced by RPAJastrow::put().

 {
   std::string ID_Rs = "RPA_rs";
   MyName            = name;
   std::string useL  = UL;
   std::string useS  = US;
   rpafunc           = RF;
   Rs                = R;
   Kc                = K;
   app_log() << std::endl << "   LongRangeForm is " << rpafunc << std::endl;
   DropLongRange  = (useL == "no");
   DropShortRange = (useS == "no");
   RealType tlen =
       std::pow(3.0 / 4.0 / M_PI * targetPtcl.getLattice().Volume / static_cast<RealType>(targetPtcl.getTotalNum()),
                1.0 / 3.0);
   if (Rs < 0)
   {
     if (targetPtcl.getLattice().SuperCellEnum)
     {
       Rs = tlen;
     }
     else
     {
       std::cout << "  Error finding rs. Is this an open system?!" << std::endl;
       Rs = 100.0;
     }
   }
   int indx      = targetPtcl.getSimulationCell().getKLists().ksq.size() - 1;
   double Kc_max = std::pow(targetPtcl.getSimulationCell().getKLists().ksq[indx], 0.5);
   if (Kc < 0)
   {
     Kc = 2.0 * std::pow(2.25 * M_PI, 1.0 / 3.0) / tlen;
   }
   if (Kc > Kc_max)
   {
     Kc = Kc_max;
     app_log() << "    Kc set too high. Resetting to the maximum value" << std::endl;
   }
   app_log() << "    RPAJastrowBuilder::addTwoBodyPart Rs = " << Rs << "  Kc= " << Kc << std::endl;
   if (rpafunc == "yukawa" || rpafunc == "breakup")
     myHandler = std::make_unique<LRHandlerTemp<YukawaBreakup<RealType>, LPQHIBasis>>(targetPtcl, Kc);
   else if (rpafunc == "rpa")
     myHandler = std::make_unique<LRRPAHandlerTemp<RPABreakup<RealType>, LPQHIBasis>>(targetPtcl, Kc);
   else if (rpafunc == "dyukawa")
     myHandler = std::make_unique<LRHandlerTemp<DerivYukawaBreakup<RealType>, LPQHIBasis>>(targetPtcl, Kc);
   else if (rpafunc == "drpa")
     myHandler = std::make_unique<LRRPAHandlerTemp<DerivRPABreakup<RealType>, LPQHIBasis>>(targetPtcl, Kc);
   else
     throw std::invalid_argument("RPAJastrowBuilder::buildOrbital:  Unrecognized rpa function type.\n");
   myHandler->Breakup(targetPtcl, Rs);
   app_log() << "  Maximum K shell " << myHandler->MaxKshell << std::endl;
   app_log() << "  Number of k vectors " << myHandler->Fk.size() << std::endl;
   if (!DropLongRange)
   {
     makeLongRange();
     app_log() << "  Using LongRange part" << std::endl;
   }
   if (!DropShortRange)
   {
     makeShortRange();
     app_log() << "  Using ShortRange part" << std::endl;
   }
 }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & o )

overridevirtual

check out optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 203 of file RPAJastrow.cpp.

References WaveFunctionComponent::checkOutVariables(), kSpaceJastrow::checkOutVariables(), RPAJastrow::LongRangeRPA, and RPAJastrow::ShortRangeRPA.

 {
   LongRangeRPA->checkOutVariables(active);
   ShortRangeRPA->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 272 of file RPAJastrow.cpp.

References RPAJastrow::Psi.

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

◆ evalGrad()

RPAJastrow::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 227 of file RPAJastrow.cpp.

References RPAJastrow::Psi.

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

◆ evaluateDerivatives()

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

inlineoverridevirtual

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 90 of file RPAJastrow.h.

94 {}

◆ evaluateLog()

RPAJastrow::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 209 of file RPAJastrow.cpp.

References WaveFunctionComponent::log_value_, and RPAJastrow::Psi.

 {
   log_value_ = 0.0;
   for (int i = 0; i < Psi.size(); i++)
     log_value_ += Psi[i]->evaluateLog(P, G, L);
   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 64 of file RPAJastrow.h.

References WaveFunctionComponent::extractOptimizableObjectRefs(), RPAJastrow::LongRangeRPA, UniqueOptObjRefs::push_back(), and RPAJastrow::ShortRangeRPA.

   {
     opt_obj_refs.push_back(*LongRangeRPA);
     ShortRangeRPA->extractOptimizableObjectRefs(opt_obj_refs);
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 43 of file RPAJastrow.h.

43 { return "RPAJastrow"; }

◆ isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 59 of file RPAJastrow.h.

59 { return true; }

◆ makeClone()

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

overridevirtual

this is a great deal of logic for make clone I'm wondering what is going on

Reimplemented from WaveFunctionComponent.

Definition at line 280 of file RPAJastrow.cpp.

References RPAJastrow::DropLongRange, RPAJastrow::DropShortRange, RPAJastrow::Kc, RPAJastrow::myHandler, RPAJastrow::Rcut, and RPAJastrow::rpafunc.

 {
   std::unique_ptr<HandlerType> tempHandler;
   if (rpafunc == "yukawa" || rpafunc == "breakup")
   {
     tempHandler =
         std::make_unique<LRHandlerTemp<YukawaBreakup<RealType>, LPQHIBasis>>(dynamic_cast<const LRHandlerTemp<
                                                                                  YukawaBreakup<RealType>, LPQHIBasis>&>(
                                                                                  *myHandler),
                                                                              tpq);
   }
   else if (rpafunc == "rpa")
   {
     tempHandler =
         std::make_unique<LRRPAHandlerTemp<RPABreakup<RealType>, LPQHIBasis>>(dynamic_cast<const LRRPAHandlerTemp<
                                                                                  RPABreakup<RealType>, LPQHIBasis>&>(
                                                                                  *myHandler),
                                                                              tpq);
   }
   else if (rpafunc == "dyukawa")
   {
     tempHandler = std::make_unique<LRHandlerTemp<
         DerivYukawaBreakup<RealType>,
         LPQHIBasis>>(dynamic_cast<const LRHandlerTemp<DerivYukawaBreakup<RealType>, LPQHIBasis>&>(*myHandler), tpq);
   }
   else if (rpafunc == "drpa")
   {
     tempHandler = std::make_unique<LRRPAHandlerTemp<
         DerivRPABreakup<RealType>,
         LPQHIBasis>>(dynamic_cast<const LRRPAHandlerTemp<DerivRPABreakup<RealType>, LPQHIBasis>&>(*myHandler), tpq);
   }
 
   auto myClone  = std::make_unique<RPAJastrow>(tpq);
   myClone->Rcut = Rcut;
   myClone->Kc   = Kc;
   myClone->setHandler(std::move(tempHandler));
   if (!DropLongRange)
     myClone->makeLongRange();
   if (!DropShortRange)
     myClone->makeShortRange();
   return myClone;
 }

◆ makeLongRange()

void makeLongRange ( )

Definition at line 136 of file RPAJastrow.cpp.

References ParticleSet::getLattice(), kSpaceJastrow::ISOTROPIC, RPAJastrow::Kc, RPAJastrow::LongRangeRPA, RPAJastrow::myHandler, RPAJastrow::Psi, kSpaceJastrow::setCoefficients(), and RPAJastrow::targetPtcl.

Referenced by RPAJastrow::buildOrbital().

 {
   // create two-body kSpaceJastrow
   kSpaceJastrow::SymmetryType oneBodySymm, twoBodySymm;
   bool oneBodySpin, twoBodySpin;
   oneBodySymm = kSpaceJastrow::ISOTROPIC;
   twoBodySymm = kSpaceJastrow::ISOTROPIC;
   oneBodySpin = false;
   twoBodySpin = false;
   auto LongRangeRPA_uptr =
       std::make_unique<kSpaceJastrow>(targetPtcl, targetPtcl, oneBodySymm, -1, "cG1", oneBodySpin, // no one-body part
                                       twoBodySymm, Kc, "cG2", twoBodySpin);
   LongRangeRPA = LongRangeRPA_uptr.get();
   // fill in CG2 coefficients
   std::vector<RealType> oneBodyCoefs, twoBodyCoefs;
   twoBodyCoefs.resize(myHandler->MaxKshell);
   //  need to cancel prefactor in kSpaceJastrow
   RealType prefactorInv = -targetPtcl.getLattice().Volume;
   for (size_t is = 0; is < myHandler->MaxKshell; is++)
   {
     twoBodyCoefs[is] = prefactorInv * myHandler->Fk_symm[is];
   }
   LongRangeRPA->setCoefficients(oneBodyCoefs, twoBodyCoefs);
   Psi.push_back(std::move(LongRangeRPA_uptr));
 }

◆ makeShortRange()

void makeShortRange ( )

Definition at line 162 of file RPAJastrow.cpp.

References qmcplusplus::app_log(), qmcplusplus::Units::charge::e, BsplineFunctor< REAL >::initialize(), WaveFunctionComponent::my_name_, RPAJastrow::myHandler, RPAJastrow::nfunc, RPAJastrow::Psi, RPAJastrow::Rcut, ShortRangePartAdapter< T >::setRmax(), RPAJastrow::ShortRangeRPA, and RPAJastrow::targetPtcl.

Referenced by RPAJastrow::buildOrbital().

 {
   // !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   // !!!  WARNING: tiny, nparam, npts should be input parameters  !!!
   // !!!                    fix in a future PR!                   !!!
   // !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
   app_log() << "  Adding Short Range part of RPA function" << std::endl;
   //short-range uses realHandler
   RealType tiny = 1e-6;
   Rcut          = myHandler->get_rc() - tiny;
   //create numerical functor of type BsplineFunctor<RealType>.
   auto nfunc_uptr = std::make_unique<FuncType>(my_name_ + "_short");
   nfunc           = nfunc_uptr.get();
   ShortRangePartAdapter<RealType> SRA(myHandler.get());
   SRA.setRmax(Rcut);
   auto j2        = std::make_unique<TwoBodyJastrow<BsplineFunctor<RealType>>>("RPA", targetPtcl, false);
   size_t nparam  = 12;  // number of Bspline parameters
   size_t npts    = 100; // number of 1D grid points for basis functions
   RealType cusp  = SRA.df(0);
   RealType delta = Rcut / static_cast<double>(npts);
   std::vector<RealType> X(npts + 1), Y(npts + 1);
   for (size_t i = 0; i < npts; ++i)
   {
     X[i] = i * delta;
     Y[i] = SRA.evaluate(X[i]);
   }
   X[npts]              = npts * delta;
   Y[npts]              = 0.0;
   std::string functype = "rpa";
   std::string useit    = "no";
   nfunc->initialize(nparam, X, Y, cusp, Rcut + tiny, functype, useit);
   for (size_t i = 0; i < npts; ++i)
   {
     X[i] = i * delta;
     Y[i] = SRA.evaluate(X[i]);
   }
   j2->addFunc(0, 0, std::move(nfunc_uptr));
   ShortRangeRPA = j2.get();
   Psi.push_back(std::move(j2));
 }

◆ put()

bool put ( xmlNodePtr cur )

Definition at line 38 of file RPAJastrow.cpp.

References OhmmsAttributeSet::add(), ParameterSet::add(), qmcplusplus::app_log(), RPAJastrow::buildOrbital(), RPAJastrow::ID_Rs, RPAJastrow::Kc, RPAJastrow::MyName, ParameterSet::put(), OhmmsAttributeSet::put(), RPAJastrow::rpafunc, and RPAJastrow::Rs.

 {
   ReportEngine PRE("RPAJastrow", "put");
   app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";
   app_log() << "!!!  WARNING:  RPAJastrow is not fully tested for production !!!\n";
   app_log() << "!!!      level calculations.  Use at your own risk!          !!!\n";
   app_log() << "!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";
   //capture attribute jastrow/@name
   MyName           = "RPA_Jee";
   std::string useL = "yes";
   std::string useS = "yes";
   rpafunc          = "rpa";
   OhmmsAttributeSet a;
   a.add(MyName, "name");
   a.add(useL, "longrange");
   a.add(useS, "shortrange");
   a.add(rpafunc, "function");
   a.put(cur);
   Rs                = -1.0;
   Kc                = -1.0;
   std::string ID_Rs = "RPA_rs";
   ParameterSet params;
   params.add(Rs, "rs");
   params.add(Kc, "kc");
   params.put(cur);
   buildOrbital(MyName, useL, useS, rpafunc, Rs, Kc);
   return true;
 }

◆ ratio()

RPAJastrow::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 219 of file RPAJastrow.cpp.

References RPAJastrow::Psi.

 {
   ValueType r(1.0);
   for (int i = 0; i < Psi.size(); i++)
     r *= Psi[i]->ratio(P, iat);
   return static_cast<PsiValue>(r);
 }

◆ ratioGrad()

RPAJastrow::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 235 of file RPAJastrow.cpp.

References RPAJastrow::Psi.

 {
   ValueType r(1);
   for (int i = 0; i < Psi.size(); i++)
   {
     r *= Psi[i]->ratioGrad(P, iat, grad_iat);
   }
   return static_cast<PsiValue>(r);
 }

◆ 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 258 of file RPAJastrow.cpp.

References RPAJastrow::Psi.

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

◆ 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 252 of file RPAJastrow.cpp.

References RPAJastrow::Psi.

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

◆ setHandler()

void setHandler ( std::unique_ptr< HandlerType > Handler )

inline

Definition at line 57 of file RPAJastrow.h.

References RPAJastrow::myHandler.

57 { myHandler = std::move(Handler); };

qmcplusplus::RPAJastrow::myHandler

std::unique_ptr< HandlerType > myHandler

main handler

Definition: RPAJastrow.h:110

◆ updateBuffer()

RPAJastrow::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 264 of file RPAJastrow.cpp.

References WaveFunctionComponent::log_value_, and RPAJastrow::Psi.

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

Member Data Documentation

◆ DropLongRange

bool DropLongRange

private

Definition at line 98 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), and RPAJastrow::makeClone().

◆ DropShortRange

bool DropShortRange

private

Definition at line 99 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), and RPAJastrow::makeClone().

◆ ID_Rs

std::string ID_Rs

private

Definition at line 103 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), and RPAJastrow::put().

◆ IgnoreSpin

bool IgnoreSpin

private

Definition at line 97 of file RPAJastrow.h.

◆ Kc

RealType Kc

private

Definition at line 101 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), RPAJastrow::makeClone(), RPAJastrow::makeLongRange(), and RPAJastrow::put().

◆ LongRangeRPA

kSpaceJastrow* LongRangeRPA

private

object to handle the long-range part

Definition at line 112 of file RPAJastrow.h.

Referenced by RPAJastrow::checkOutVariables(), RPAJastrow::extractOptimizableObjectRefs(), and RPAJastrow::makeLongRange().

◆ myGrid

GridType* myGrid

private

Definition at line 118 of file RPAJastrow.h.

◆ myHandler

std::unique_ptr<HandlerType> myHandler

private

main handler

Definition at line 110 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), RPAJastrow::makeClone(), RPAJastrow::makeLongRange(), RPAJastrow::makeShortRange(), and RPAJastrow::setHandler().

◆ MyName

std::string MyName

private

Definition at line 105 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), and RPAJastrow::put().

◆ nfunc

FuncType* nfunc

private

numerical function owned by ShortRangeRPA

Definition at line 117 of file RPAJastrow.h.

Referenced by RPAJastrow::makeShortRange().

◆ Psi

UPtrVector<WaveFunctionComponent> Psi

private

A list of WaveFunctionComponent*.

Definition at line 121 of file RPAJastrow.h.

Referenced by RPAJastrow::acceptMove(), RPAJastrow::copyFromBuffer(), RPAJastrow::evalGrad(), RPAJastrow::evaluateLog(), RPAJastrow::makeLongRange(), RPAJastrow::makeShortRange(), RPAJastrow::ratio(), RPAJastrow::ratioGrad(), RPAJastrow::registerData(), RPAJastrow::restore(), and RPAJastrow::updateBuffer().

◆ Rcut

RealType Rcut

private

Definition at line 102 of file RPAJastrow.h.

Referenced by RPAJastrow::makeClone(), and RPAJastrow::makeShortRange().

◆ rpafunc

std::string rpafunc

private

Definition at line 104 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), RPAJastrow::makeClone(), and RPAJastrow::put().

◆ Rs

RealType Rs

private

Definition at line 100 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), and RPAJastrow::put().

◆ ShortRangeRPA

WaveFunctionComponent* ShortRangeRPA

private

objects to handle the short-range part two-body Jastrow function

Definition at line 115 of file RPAJastrow.h.

Referenced by RPAJastrow::checkOutVariables(), RPAJastrow::extractOptimizableObjectRefs(), and RPAJastrow::makeShortRange().

◆ targetPtcl

ParticleSet& targetPtcl

private

Definition at line 119 of file RPAJastrow.h.

Referenced by RPAJastrow::buildOrbital(), RPAJastrow::makeLongRange(), and RPAJastrow::makeShortRange().

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

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

Public Member Functions

Private Types

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ FuncType

◆ GridType

◆ HandlerType

Constructor & Destructor Documentation

◆ RPAJastrow()

◆ ~RPAJastrow()

Member Function Documentation

◆ acceptMove()

◆ buildOrbital()

◆ checkOutVariables()

◆ copyFromBuffer()

◆ evalGrad()

◆ evaluateDerivatives()

◆ evaluateLog()

◆ extractOptimizableObjectRefs()

◆ getClassName()

◆ isOptimizable()

◆ makeClone()

◆ makeLongRange()

◆ makeShortRange()

◆ put()

◆ ratio()

◆ ratioGrad()

◆ registerData()

◆ restore()

◆ setHandler()

◆ updateBuffer()

Member Data Documentation

◆ DropLongRange

◆ DropShortRange

◆ ID_Rs

◆ IgnoreSpin

◆ Kc

◆ LongRangeRPA

◆ myGrid

◆ myHandler

◆ MyName

◆ nfunc

◆ Psi

◆ Rcut

◆ rpafunc

◆ Rs

◆ ShortRangeRPA

◆ targetPtcl