Inheritance diagram for SlaterDet:

Collaboration diagram for SlaterDet:

Public Types
using	Determinant_t = DiracDeterminantBase

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
	SlaterDet (ParticleSet &targetPtcl, std::vector< std::unique_ptr< Determinant_t >> dets, const std::string &class_name="SlaterDet")
	constructor More...

	~SlaterDet () 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...

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

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

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 override
	evaluate from scratch the same type WaveFunctionComponent of multiple walkers More...

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

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 override
	evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers More...

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

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

void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi) override

int	size () const
	return the total number of Dirac determinants 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...

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

void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< WaveFunctionComponent > &wfc_list) const override
	acquire a shared resource from a collection More...

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

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

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

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

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

PsiValue	ratioGradWithSpin (ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat) override
	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...

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

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

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

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

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

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 override
	compute the current gradients and spin gradients for the iat-th particle of multiple walkers 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	restore (int iat) override
	If a move for iat-th particle is rejected, restore to the content. More...

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

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 override
	moves of the iat-th particle on some walkers in a batch is accepted. More...

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

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

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

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

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

SPOSetPtr	getPhi (int i=0)

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

void	evaluateGradDerivatives (const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi) override
	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...

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	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

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...

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

virtual void	finalizeOptimization ()

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

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 Member Functions
int	getDetID (const int iat) const

RefVectorWithLeader< WaveFunctionComponent >	extract_DetRef_list (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, int det_id) const

Private Attributes
std::vector< int >	Last
	the last particle of each group More...

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

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

Detailed Description

Definition at line 28 of file SlaterDet.h.

Member Typedef Documentation

◆ Determinant_t

using Determinant_t = DiracDeterminantBase

Definition at line 31 of file SlaterDet.h.

Constructor & Destructor Documentation

◆ SlaterDet()

SlaterDet	(	ParticleSet &	targetPtcl,
		std::vector< std::unique_ptr< Determinant_t >>	dets,
		const std::string &	class_name = `"SlaterDet"`
	)

constructor

Parameters

targetPtcl target Particleset

Definition at line 27 of file SlaterDet.cpp.

References SlaterDet::Dets, ParticleSet::groups(), SlaterDet::Last, and ParticleSet::last().

     : Dets(std::move(dets))
 {
   assert(Dets.size() == targetPtcl.groups());
 
   Last.resize(targetPtcl.groups());
   for (int i = 0; i < Last.size(); ++i)
     Last[i] = targetPtcl.last(i) - 1;
 }

◆ ~SlaterDet()

~SlaterDet ( )

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 189 of file SlaterDet.h.

References SlaterDet::Dets, WaveFunctionComponent::get_log_value(), SlaterDet::getDetID(), and WaveFunctionComponent::log_value_.

   {
     Dets[getDetID(iat)]->acceptMove(P, iat, safe_to_delay);
 
     log_value_ = 0.0;
     for (int i = 0; i < Dets.size(); ++i)
       log_value_ += Dets[i]->get_log_value();
   }

◆ acquireResource()

void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list
	)		const

overridevirtual

acquire a shared resource from a collection

Reimplemented from WaveFunctionComponent.

Definition at line 221 of file SlaterDet.cpp.

References SlaterDet::Dets, and SlaterDet::extract_DetRef_list().

 {
   for (int i = 0; i < Dets.size(); ++i)
   {
     const auto det_list(extract_DetRef_list(wfc_list, i));
     Dets[i]->acquireResource(collection, det_list);
   }
 }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

overridevirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 53 of file SlaterDet.cpp.

References VariableSet::clear(), SlaterDet::Dets, VariableSet::getIndex(), VariableSet::insertFrom(), SlaterDet::isOptimizable(), and WaveFunctionComponent::myVars.

 {
   myVars.clear();
   if (isOptimizable())
     for (int i = 0; i < Dets.size(); i++)
     {
       Dets[i]->checkOutVariables(active);
       myVars.insertFrom(Dets[i]->myVars);
     }
   myVars.getIndex(active);
 }

◆ completeUpdates()

void completeUpdates ( )

inlineoverridevirtual

complete all the delayed or asynchronous operations before leaving the p-by-p move region.

Must be called at the end of each substep if p-by-p move is used. This function was initially introduced for determinant delayed updates to complete all the delayed operations. It has been extended to handle asynchronous operations on accellerators before leaving the p-by-p move region.

Reimplemented from WaveFunctionComponent.

Definition at line 226 of file SlaterDet.h.

References SlaterDet::Dets.

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

◆ 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 259 of file SlaterDet.cpp.

References PooledMemory< T_scalar, Alloc >::current(), DEBUG_PSIBUFFER, and SlaterDet::Dets.

 {
   DEBUG_PSIBUFFER(" SlaterDet::copyFromBuffer ", buf.current());
   for (int i = 0; i < Dets.size(); i++)
     Dets[i]->copyFromBuffer(P, buf);
   DEBUG_PSIBUFFER(" SlaterDet::copyFromBuffer ", buf.current());
 }

◆ createResource()

void createResource ( ResourceCollection & collection ) const

overridevirtual

initialize a shared resource and hand it to a collection

Reimplemented from WaveFunctionComponent.

Definition at line 215 of file SlaterDet.cpp.

References SlaterDet::Dets.

Referenced by qmcplusplus::TEST_CASE().

 {
   for (int i = 0; i < Dets.size(); ++i)
     Dets[i]->createResource(collection);
 }

◆ 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 145 of file SlaterDet.h.

References SlaterDet::Dets, and SlaterDet::getDetID().

145 { return Dets[getDetID(iat)]->evalGrad(P, iat); }

qmcplusplus::SlaterDet::getDetID

int getDetID(const int iat) const

Definition: SlaterDet.h:298

qmcplusplus::SlaterDet::Dets

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

container for the DiracDeterminants

Definition: SlaterDet.h:33

◆ 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 167 of file SlaterDet.h.

References SlaterDet::Dets, and SlaterDet::size().

Referenced by SlaterDet::evalGradSource().

   {
     GradType G = GradType();
     for (int iz = 0; iz < size(); iz++)
       G += Dets[iz]->evalGradSource(P, src, iat);
     return G;
   }

◆ 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 175 of file SlaterDet.h.

References SlaterDet::Dets, SlaterDet::evalGradSource(), and SlaterDet::size().

   {
     GradType G = GradType();
     for (int iz = 0; iz < size(); iz++)
       G += Dets[iz]->evalGradSource(P, src, iat, grad_grad, lapl_grad);
     return G;
   }

◆ evalGradWithSpin()

GradType evalGradWithSpin	(	ParticleSet &	P,
		int	iat,
		ComplexType &	spingrad
	)

inlineoverridevirtual

return the current spin gradient for the iat-th particle Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin.

Parameters

P	quantum particle set
iat	particle index

Returns: the spin gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 147 of file SlaterDet.h.

References SlaterDet::Dets, and SlaterDet::getDetID().

   {
     return Dets[getDetID(iat)]->evalGradWithSpin(P, iat, spingrad);
   }

◆ 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 255 of file SlaterDet.h.

References SlaterDet::Dets, WaveFunctionComponent::myVars, VariableSet::size(), and VariableSet::where().

   {
     // First zero out values, since each determinant only adds on
     // its contribution (i.e. +=) , rather than setting the value
     // (i.e. =)
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk >= 0)
         dlogpsi[kk] = dhpsioverpsi[kk] = 0.0;
     }
     // Now add on contribution from each determinant to the derivatives
     for (int i = 0; i < Dets.size(); i++)
       Dets[i]->evaluateDerivatives(P, active, dlogpsi, dhpsioverpsi);
   }

◆ evaluateDerivativesWF()

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

inlineoverridevirtual

Compute the derivatives of the log of the wavefunction with respect to optimizable parameters.

parameters

Parameters

P	particle set
optvars	optimizable parameters
dlogpsi	array of derivatives of the log of the wavefunction. Note: this function differs from the evaluateDerivatives function in the way that it only computes the derivative of the log of the wavefunction.

Reimplemented from WaveFunctionComponent.

Definition at line 274 of file SlaterDet.h.

References SlaterDet::Dets, WaveFunctionComponent::myVars, VariableSet::size(), and VariableSet::where().

   {
     // First zero out values, since each determinant only adds on
     // its contribution (i.e. +=) , rather than setting the value
     // (i.e. =)
     for (int k = 0; k < myVars.size(); ++k)
     {
       int kk = myVars.where(k);
       if (kk >= 0)
         dlogpsi[kk] = 0.0;
     }
     // Now add on contribution from each determinant to the derivatives
     for (int i = 0; i < Dets.size(); i++)
       Dets[i]->evaluateDerivativesWF(P, active, dlogpsi);
   }

◆ evaluateDerivRatios()

void evaluateDerivRatios	(	const VirtualParticleSet &	VP,
		const opt_variables_type &	optvars,
		std::vector< ValueType > &	ratios,
		Matrix< ValueType > &	dratios
	)

overridevirtual

evaluate ratios to evaluate the non-local PP

Parameters

VP	VirtualParticleSet
ratios	ratios with new positions VP.R[k] the VP.refPtcl
dratios	Nq x Num_param matrix. $\partial_{\alpha}(\ln \Psi ({\bf R}^{\prime}) - \ln \Psi ({\bf R}))$

Reimplemented from WaveFunctionComponent.

Definition at line 114 of file SlaterDet.cpp.

References SlaterDet::Dets, SlaterDet::getDetID(), and VirtualParticleSet::refPtcl.

 {
   return Dets[getDetID(VP.refPtcl)]->evaluateDerivRatios(VP, optvars, ratios, dratios);
 }

◆ evaluateGL()

SlaterDet::LogValue evaluateGL	(	const ParticleSet &	P,
		ParticleSet::ParticleGradient &	G,
		ParticleSet::ParticleLaplacian &	L,
		bool	fromscratch
	)

overridevirtual

compute gradients and laplacian of the TWF with respect to each particle.

Parameters

P	particle set
G	Gradients, $\nabla\ln\Psi$
L	Laplacians, $\nabla^2\ln\Psi$
fromscratch	if true and this WFC is sensitive to numeical error accumulation, all the internal data are recomputed from scratch.

Returns: log(psi)

Reimplemented from WaveFunctionComponent.

Definition at line 151 of file SlaterDet.cpp.

References SlaterDet::Dets, and WaveFunctionComponent::log_value_.

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

◆ evaluateGradDerivatives()

void evaluateGradDerivatives	(	const ParticleSet::ParticleGradient &	G_in,
		std::vector< ValueType > &	dgradlogpsi
	)

inlineoverridevirtual

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.

This object is then returned as dgradlogpsi.

Reimplemented from WaveFunctionComponent.

Definition at line 290 of file SlaterDet.h.

References SlaterDet::Dets.

   {
     for (int i = 0; i < Dets.size(); i++)
       Dets[i]->evaluateGradDerivatives(G_in, dgradlogpsi);
   }

◆ evaluateHessian()

void evaluateHessian	(	ParticleSet &	P,
		HessVector &	grad_grad_psi
	)

overridevirtual

Reimplemented from WaveFunctionComponent.

Definition at line 199 of file SlaterDet.cpp.

References SlaterDet::Dets, and ParticleSet::getTotalNum().

 {
   grad_grad_psi.resize(P.getTotalNum());
   HessVector tmp;
   tmp.resize(P.getTotalNum());
   for (int i = 0; i < Dets.size(); ++i)
   {
     tmp = 0;
     Dets[i]->evaluateHessian(P, tmp);
     //  app_log()<<"squee ----- "<<i<< std::endl;
     //  app_log()<<"grad_grad_psi = "<<grad_grad_psi<< std::endl;
     //  app_log()<<"tmp = "<<tmp<< std::endl<< std::endl;
     grad_grad_psi += tmp;
   }
 }

◆ evaluateLog()

SlaterDet::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 122 of file SlaterDet.cpp.

References SlaterDet::Dets, and WaveFunctionComponent::log_value_.

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

◆ evaluateRatios()

void evaluateRatios	(	const VirtualParticleSet &	VP,
		std::vector< ValueType > &	ratios
	)

inlineoverridevirtual

evaluate ratios to evaluate the non-local PP

Parameters

VP	VirtualParticleSet
ratios	ratios with new positions VP.R[k] the VP.refPtcl

Reimplemented from WaveFunctionComponent.

Definition at line 101 of file SlaterDet.h.

References SlaterDet::Dets, SlaterDet::getDetID(), and VirtualParticleSet::refPtcl.

   {
     return Dets[getDetID(VP.refPtcl)]->evaluateRatios(VP, ratios);
   }

◆ 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 108 of file SlaterDet.cpp.

References SlaterDet::Dets.

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

◆ evaluateSpinorRatios()

void evaluateSpinorRatios	(	const VirtualParticleSet &	VP,
		const std::pair< ValueVector, ValueVector > &	spinor_multiplier,
		std::vector< ValueType > &	ratios
	)

inlineoverridevirtual

Used by SOECPComponent for faster SOC evaluation.

Reimplemented from WaveFunctionComponent.

Definition at line 106 of file SlaterDet.h.

References SlaterDet::Dets, SlaterDet::getDetID(), and VirtualParticleSet::refPtcl.

   {
     return Dets[getDetID(VP.refPtcl)]->evaluateSpinorRatios(VP, spinor_multiplier, ratios);
   }

◆ extract_DetRef_list()

RefVectorWithLeader<WaveFunctionComponent> extract_DetRef_list	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		int	det_id
	)		const

inlineprivate

Definition at line 307 of file SlaterDet.h.

References SlaterDet::Dets, and RefVectorWithLeader< T >::getCastedLeader().

Referenced by SlaterDet::acquireResource(), SlaterDet::mw_accept_rejectMove(), SlaterDet::mw_calcRatio(), SlaterDet::mw_completeUpdates(), SlaterDet::mw_evalGrad(), SlaterDet::mw_evalGradWithSpin(), SlaterDet::mw_evaluateGL(), SlaterDet::mw_evaluateLog(), SlaterDet::mw_evaluateRatios(), SlaterDet::mw_ratioGrad(), SlaterDet::mw_ratioGradWithSpin(), SlaterDet::mw_recompute(), and SlaterDet::releaseResource().

   {
     RefVectorWithLeader<WaveFunctionComponent> Det_list(*wfc_list.getCastedLeader<SlaterDet>().Dets[det_id]);
     Det_list.reserve(wfc_list.size());
     for (WaveFunctionComponent& wfc : wfc_list)
       Det_list.push_back(*static_cast<SlaterDet&>(wfc).Dets[det_id]);
     return Det_list;
   }

◆ 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 47 of file SlaterDet.cpp.

References SlaterDet::Dets, and SlaterDet::extractOptimizableObjectRefs().

Referenced by SlaterDet::extractOptimizableObjectRefs().

 {
   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 45 of file SlaterDet.h.

45 { return "SlaterDet"; }

◆ getDetID()

int getDetID ( const int iat ) const

inlineprivate

Definition at line 298 of file SlaterDet.h.

References SlaterDet::Last.

Referenced by SlaterDet::acceptMove(), SlaterDet::evalGrad(), SlaterDet::evalGradWithSpin(), SlaterDet::evaluateDerivRatios(), SlaterDet::evaluateRatios(), SlaterDet::evaluateSpinorRatios(), SlaterDet::mw_accept_rejectMove(), SlaterDet::mw_calcRatio(), SlaterDet::mw_evalGrad(), SlaterDet::mw_evalGradWithSpin(), SlaterDet::mw_evaluateRatios(), SlaterDet::mw_ratioGrad(), SlaterDet::mw_ratioGradWithSpin(), SlaterDet::ratio(), SlaterDet::ratioGrad(), SlaterDet::ratioGradWithSpin(), and SlaterDet::restore().

   {
     int id = 0;
     while (iat > Last[id])
       id++;
     return id;
   }

◆ getPhi()

SPOSetPtr getPhi ( int i = 0 )

inline

Definition at line 251 of file SlaterDet.h.

References SlaterDet::Dets.

Referenced by qmcplusplus::TEST_CASE().

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

qmcplusplus::SlaterDet::Dets

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

container for the DiracDeterminants

Definition: SlaterDet.h:33

◆ isFermionic()

bool isFermionic ( ) const

inlinefinalvirtual

true, if this component is fermionic

Reimplemented from WaveFunctionComponent.

Definition at line 47 of file SlaterDet.h.

47 { return true; }

◆ isOptimizable()

bool isOptimizable ( ) const

overridevirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 42 of file SlaterDet.cpp.

References qmcplusplus::det(), and SlaterDet::Dets.

Referenced by SlaterDet::checkOutVariables(), and SlaterDet::makeClone().

 {
   return 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 267 of file SlaterDet.cpp.

References qmcplusplus::det(), SlaterDet::Dets, and SlaterDet::isOptimizable().

 {
   std::vector<std::unique_ptr<Determinant_t>> dets;
   for (const auto& det : Dets)
     dets.emplace_back(det->makeCopy(det->getPhi()->makeClone()));
   auto myclone = std::make_unique<SlaterDet>(tqp, std::move(dets));
   assert(myclone->isOptimizable() == isOptimizable());
   return myclone;
 }

◆ mw_accept_rejectMove()

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

inlineoverridevirtual

moves of the iat-th particle on some walkers in a batch is accepted.

Update the current content. Note that all the lists only include accepted walkers.

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
iat	particle index
safe_to_delay	if true, delayed accept is safe.

Reimplemented from WaveFunctionComponent.

Definition at line 198 of file SlaterDet.h.

References BLAS::czero, SlaterDet::Dets, SlaterDet::extract_DetRef_list(), WaveFunctionComponent::get_log_value(), RefVectorWithLeader< T >::getCastedElement(), SlaterDet::getDetID(), and WaveFunctionComponent::log_value_.

   {
     constexpr LogValue czero(0);
 
     // This log_value_ is in the slater determinant, it's still around but not consistent anymore with the
     // sum of the log_values in its determinants.  Caching the state seems like a bad call, but the wfc base class
     // having log_value_ as a data member asks for this sort of consistency issue when wfc can contain wfc.
     for (int iw = 0; iw < wfc_list.size(); iw++)
       if (isAccepted[iw])
         wfc_list.getCastedElement<SlaterDet>(iw).log_value_ = czero;
 
     for (int i = 0; i < Dets.size(); ++i)
     {
       const auto Det_list(extract_DetRef_list(wfc_list, i));
 
       if (i == getDetID(iat))
         Dets[i]->mw_accept_rejectMove(Det_list, p_list, iat, isAccepted, safe_to_delay);
 
       for (int iw = 0; iw < wfc_list.size(); iw++)
         if (isAccepted[iw])
           wfc_list.getCastedElement<SlaterDet>(iw).log_value_ += Det_list[iw].get_log_value();
     }
   }

◆ mw_calcRatio()

void mw_calcRatio	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios
	)		const

inlineoverridevirtual

compute the ratio of the new to old WaveFunctionComponent value of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
iat	particle index
ratios	the list of WF ratios of a walker batch, $\Psi( \{ {\bf R}^{'} \} )/ \Psi( \{ {\bf R}\})$

Reimplemented from WaveFunctionComponent.

Definition at line 240 of file SlaterDet.h.

References SlaterDet::Dets, SlaterDet::extract_DetRef_list(), and SlaterDet::getDetID().

   {
     const int det_id = getDetID(iat);
     Dets[det_id]->mw_calcRatio(extract_DetRef_list(wfc_list, det_id), p_list, iat, ratios);
   }

◆ mw_completeUpdates()

void mw_completeUpdates ( const RefVectorWithLeader< WaveFunctionComponent > & wfc_list ) const

inlineoverridevirtual

complete all the delayed or asynchronous operations for all the walkers in a batch before leaving the p-by-p move region.

Reimplemented from WaveFunctionComponent.

Definition at line 232 of file SlaterDet.h.

References SlaterDet::Dets, and SlaterDet::extract_DetRef_list().

   {
     for (int i = 0; i < Dets.size(); i++)
       Dets[i]->mw_completeUpdates(extract_DetRef_list(wfc_list, i));
   }

◆ mw_evalGrad()

void mw_evalGrad	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< GradType > &	grad_now
	)		const

inlineoverridevirtual

compute the current gradients for the iat-th particle of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
iat	particle index
grad_now	the list of gradients in a walker batch, $\nabla\ln\Psi$

Reimplemented from WaveFunctionComponent.

Definition at line 152 of file SlaterDet.h.

References SlaterDet::Dets, SlaterDet::extract_DetRef_list(), and SlaterDet::getDetID().

Referenced by qmcplusplus::TEST_CASE().

   {
     const int det_id = getDetID(iat);
     Dets[det_id]->mw_evalGrad(extract_DetRef_list(wfc_list, det_id), p_list, iat, grad_now);
   }

◆ mw_evalGradWithSpin()

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

overridevirtual

compute the current gradients and spin gradients for the iat-th particle of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
iat	particle index
grad_now	the list of gradients in a walker batch, $\nabla\ln\Psi$
spingrad_now	the list of spin gradients in a walker batch, $\nabla_s\ln\Psi$

Reimplemented from WaveFunctionComponent.

Definition at line 98 of file SlaterDet.cpp.

References SlaterDet::Dets, SlaterDet::extract_DetRef_list(), and SlaterDet::getDetID().

Referenced by qmcplusplus::TEST_CASE().

 {
   const int det_id = getDetID(iat);
   Dets[det_id]->mw_evalGradWithSpin(extract_DetRef_list(wfc_list, det_id), p_list, iat, grad_now, spingrad_now);
 }

◆ mw_evaluateGL()

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

overridevirtual

evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
G_list	the list of Gradients pointers in a walker batch, $\nabla\ln\Psi$
L_list	the list of Laplacians pointers in a walker batch, $\nabla^2\ln\Psi$
fromscratch	if true and this WFC is sensitive to numerical error accumulation, all the internal data are recomputed from scratch.

Reimplemented from WaveFunctionComponent.

Definition at line 162 of file SlaterDet.cpp.

References BLAS::czero, SlaterDet::Dets, SlaterDet::extract_DetRef_list(), RefVectorWithLeader< T >::getCastedElement(), and WaveFunctionComponent::log_value_.

 {
   constexpr LogValue czero(0);
 
   for (int iw = 0; iw < wfc_list.size(); iw++)
     wfc_list.getCastedElement<SlaterDet>(iw).log_value_ = czero;
 
   for (int i = 0; i < Dets.size(); ++i)
   {
     const auto Det_list(extract_DetRef_list(wfc_list, i));
     Dets[i]->mw_evaluateGL(Det_list, p_list, G_list, L_list, fromscratch);
     for (int iw = 0; iw < wfc_list.size(); iw++)
       wfc_list.getCastedElement<SlaterDet>(iw).log_value_ += Det_list[iw].get_log_value();
   }
 }

◆ mw_evaluateLog()

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

overridevirtual

evaluate from scratch the same type WaveFunctionComponent of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
G_list	the list of Gradients pointers in a walker batch, $\nabla\ln\Psi$
L_list	the list of Laplacians pointers in a walker batch, $\nabla^2\ln\Psi$
values	the log WF values of walkers in a batch

Reimplemented from WaveFunctionComponent.

Definition at line 132 of file SlaterDet.cpp.

References BLAS::czero, SlaterDet::Dets, SlaterDet::extract_DetRef_list(), RefVectorWithLeader< T >::getCastedElement(), and WaveFunctionComponent::log_value_.

 {
   constexpr LogValue czero(0);
 
   for (int iw = 0; iw < wfc_list.size(); iw++)
     wfc_list.getCastedElement<SlaterDet>(iw).log_value_ = czero;
 
   for (int i = 0; i < Dets.size(); ++i)
   {
     const auto Det_list(extract_DetRef_list(wfc_list, i));
     Dets[i]->mw_evaluateLog(Det_list, p_list, G_list, L_list);
     for (int iw = 0; iw < wfc_list.size(); iw++)
       wfc_list.getCastedElement<SlaterDet>(iw).log_value_ += Det_list[iw].get_log_value();
   }
 }

◆ mw_evaluateRatios()

void mw_evaluateRatios	(	const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list,
		const RefVectorWithLeader< const VirtualParticleSet > &	vp_list,
		std::vector< std::vector< ValueType >> &	ratios
	)		const

inlineoverridevirtual

evaluate ratios to evaluate the non-local PP multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent references of the same component in a walker batch
vp_list	the list of VirtualParticleSet references in a walker batch
ratios	of all the virtual moves of all the walkers

Reimplemented from WaveFunctionComponent.

Definition at line 116 of file SlaterDet.h.

References SlaterDet::Dets, SlaterDet::extract_DetRef_list(), and SlaterDet::getDetID().

   {
     if (wfc_list.size())
     {
       // assuming all the VP.refPtcl are identical
       const int det_id = getDetID(vp_list[0].refPtcl);
       Dets[det_id]->mw_evaluateRatios(extract_DetRef_list(wfc_list, det_id), vp_list, ratios);
     }
   }

◆ mw_ratioGrad()

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

overridevirtual

compute the ratio of the new to old WaveFunctionComponent value and the new gradient of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
iat	particle index
ratios	the list of WF ratios of a walker batch, $\Psi( \{ {\bf R}^{'} \} )/ \Psi( \{ {\bf R}\})$
grad_now	the list of new gradients in a walker batch, $\nabla\ln\Psi$

Reimplemented from WaveFunctionComponent.

Definition at line 75 of file SlaterDet.cpp.

References SlaterDet::Dets, SlaterDet::extract_DetRef_list(), and SlaterDet::getDetID().

Referenced by qmcplusplus::TEST_CASE().

 {
   const int det_id = getDetID(iat);
   Dets[det_id]->mw_ratioGrad(extract_DetRef_list(wfc_list, det_id), p_list, iat, ratios, grad_now);
 }

◆ mw_ratioGradWithSpin()

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

overridevirtual

compute the ratio of the new to old WaveFunctionComponent value and the new gradient/spingradient of multiple walkers

Parameters

wfc_list	the list of WaveFunctionComponent pointers of the same component in a walker batch
p_list	the list of ParticleSet pointers in a walker batch
iat	particle index
ratios	the list of WF ratios of a walker batch, $\Psi( \{ {\bf R}^{'} \} )/ \Psi( \{ {\bf R}\})$
grad_now	the list of new gradients in a walker batch, $\nabla\ln\Psi$

Reimplemented from WaveFunctionComponent.

Definition at line 85 of file SlaterDet.cpp.

References SlaterDet::Dets, SlaterDet::extract_DetRef_list(), and SlaterDet::getDetID().

Referenced by qmcplusplus::TEST_CASE().

 {
   const int det_id = getDetID(iat);
   Dets[det_id]->mw_ratioGradWithSpin(extract_DetRef_list(wfc_list, det_id), p_list, iat, ratios, grad_now,
                                      spingrad_now);
 }

◆ mw_recompute()

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

overridevirtual

Reimplemented from WaveFunctionComponent.

Definition at line 188 of file SlaterDet.cpp.

References SlaterDet::Dets, SlaterDet::extract_DetRef_list(), and SlaterDet::recompute().

 {
   for (int i = 0; i < Dets.size(); ++i)
   {
     const auto Det_list(extract_DetRef_list(wfc_list, i));
     Dets[i]->mw_recompute(Det_list, p_list, recompute);
   }
 }

◆ 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 238 of file SlaterDet.h.

References SlaterDet::Dets, and SlaterDet::getDetID().

238 { return Dets[getDetID(iat)]->ratio(P, iat); }

qmcplusplus::SlaterDet::getDetID

int getDetID(const int iat) const

Definition: SlaterDet.h:298

qmcplusplus::SlaterDet::Dets

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

container for the DiracDeterminants

Definition: SlaterDet.h:33

◆ 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 65 of file SlaterDet.cpp.

References SlaterDet::Dets, and SlaterDet::getDetID().

 {
   return Dets[getDetID(iat)]->ratioGrad(P, iat, grad_iat);
 }

◆ ratioGradWithSpin()

PsiValue ratioGradWithSpin	(	ParticleSet &	P,
		int	iat,
		GradType &	grad_iat,
		ComplexType &	spingrad_iat
	)

overridevirtual

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.

Parameters

P	the active ParticleSet
iat	the index of a particle
grad_iat	realspace gradient for the active particle
spingrad_iat	spin gradient for the active particle

Reimplemented from WaveFunctionComponent.

Definition at line 70 of file SlaterDet.cpp.

References SlaterDet::Dets, and SlaterDet::getDetID().

 {
   return Dets[getDetID(iat)]->ratioGradWithSpin(P, iat, grad_iat, spingrad_iat);
 }

◆ recompute()

void recompute ( const ParticleSet & P )

overridevirtual

recompute the value of the WaveFunctionComponents which require critical accuracy.

needed for Slater Determinants but not needed for most types of WaveFunctionComponents

Reimplemented from WaveFunctionComponent.

Definition at line 182 of file SlaterDet.cpp.

References SlaterDet::Dets.

Referenced by SlaterDet::mw_recompute().

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

◆ 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 241 of file SlaterDet.cpp.

References PooledMemory< T_scalar, Alloc >::current(), DEBUG_PSIBUFFER, and SlaterDet::Dets.

 {
   DEBUG_PSIBUFFER(" SlaterDet::registerData ", buf.current());
   for (int i = 0; i < Dets.size(); ++i)
     Dets[i]->registerData(P, buf);
   DEBUG_PSIBUFFER(" SlaterDet::registerData ", buf.current());
 }

◆ registerTWFFastDerivWrapper()

void registerTWFFastDerivWrapper	(	const ParticleSet &	P,
		TWFFastDerivWrapper &	twf
	)		const

overridevirtual

Register the component with the TWFFastDerivWrapper wrapper.

Reimplemented from WaveFunctionComponent.

Definition at line 277 of file SlaterDet.cpp.

References SlaterDet::Dets, and qmcplusplus::twf.

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

◆ releaseResource()

void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< WaveFunctionComponent > &	wfc_list
	)		const

overridevirtual

return a shared resource to a collection

Reimplemented from WaveFunctionComponent.

Definition at line 231 of file SlaterDet.cpp.

References SlaterDet::Dets, and SlaterDet::extract_DetRef_list().

 {
   for (int i = 0; i < Dets.size(); ++i)
   {
     const auto det_list(extract_DetRef_list(wfc_list, i));
     Dets[i]->releaseResource(collection, det_list);
   }
 }

◆ 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 187 of file SlaterDet.h.

References SlaterDet::Dets, and SlaterDet::getDetID().

187 { return Dets[getDetID(iat)]->restore(iat); }

qmcplusplus::SlaterDet::getDetID

int getDetID(const int iat) const

Definition: SlaterDet.h:298

qmcplusplus::SlaterDet::Dets

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

container for the DiracDeterminants

Definition: SlaterDet.h:33

◆ size()

int size ( void ) const

inline

return the total number of Dirac determinants

Definition at line 85 of file SlaterDet.h.

References SlaterDet::Dets.

Referenced by SlaterDet::evalGradSource().

85 { return Dets.size(); }

qmcplusplus::SlaterDet::Dets

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

container for the DiracDeterminants

Definition: SlaterDet.h:33

◆ updateBuffer()

SlaterDet::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 249 of file SlaterDet.cpp.

References PooledMemory< T_scalar, Alloc >::current(), DEBUG_PSIBUFFER, SlaterDet::Dets, and WaveFunctionComponent::log_value_.

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

Member Data Documentation

◆ Dets

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

container for the DiracDeterminants

Definition at line 33 of file SlaterDet.h.

◆ Last

std::vector<int> Last

private

the last particle of each group

Definition at line 319 of file SlaterDet.h.

Referenced by SlaterDet::getDetID(), and SlaterDet::SlaterDet().

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

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

Public Types

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Determinant_t

Constructor & Destructor Documentation

◆ SlaterDet()

◆ ~SlaterDet()

Member Function Documentation

◆ acceptMove()

◆ acquireResource()

◆ checkOutVariables()

◆ completeUpdates()

◆ copyFromBuffer()

◆ createResource()

◆ evalGrad()

◆ evalGradSource() [1/2]

◆ evalGradSource() [2/2]

◆ evalGradWithSpin()

◆ evaluateDerivatives()

◆ evaluateDerivativesWF()

◆ evaluateDerivRatios()

◆ evaluateGL()

◆ evaluateGradDerivatives()

◆ evaluateHessian()

◆ evaluateLog()

◆ evaluateRatios()

◆ evaluateRatiosAlltoOne()

◆ evaluateSpinorRatios()

◆ extract_DetRef_list()

◆ extractOptimizableObjectRefs()

◆ getClassName()

◆ getDetID()

◆ getPhi()

◆ isFermionic()

◆ isOptimizable()

◆ makeClone()

◆ mw_accept_rejectMove()

◆ mw_calcRatio()

◆ mw_completeUpdates()

◆ mw_evalGrad()

◆ mw_evalGradWithSpin()

◆ mw_evaluateGL()

◆ mw_evaluateLog()

◆ mw_evaluateRatios()

◆ mw_ratioGrad()

◆ mw_ratioGradWithSpin()

◆ mw_recompute()

◆ ratio()

◆ ratioGrad()

◆ ratioGradWithSpin()

◆ recompute()

◆ registerData()

◆ registerTWFFastDerivWrapper()

◆ releaseResource()

◆ restore()

◆ size()

◆ updateBuffer()

Member Data Documentation

◆ Dets

◆ Last