Inheritance diagram for DiracDeterminantBase:

Collaboration diagram for DiracDeterminantBase:

Public Member Functions
	DiracDeterminantBase (const std::string &class_name, std::unique_ptr< SPOSet > &&spos, int first, int last)
	constructor More...

	~DiracDeterminantBase () override
	default destructor More...

	DiracDeterminantBase (const DiracDeterminantBase &s)=delete

DiracDeterminantBase &	operator= (const DiracDeterminantBase &s)=delete

SPOSetPtr	getPhi () const

int	getFirstIndex () const

int	getLastIndex () const

virtual ValueMatrix &	getPsiMinv ()

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

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

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

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

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

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

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &active, int offset, Matrix< RealType > &dlogpsi, Array< GradType, 3 > &dG, Matrix< RealType > &dL)

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

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

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...

virtual std::unique_ptr< DiracDeterminantBase >	makeCopy (std::unique_ptr< SPOSet > &&spo) const =0
	cloning function More...

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

virtual 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 LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L)=0
	evaluate the value of the WaveFunctionComponent from scratch 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	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	copyFromBuffer (ParticleSet &P, WFBufferType &buf)=0
	For particle-by-particle move. More...

virtual void	registerData (ParticleSet &P, WFBufferType &buf)=0
	For particle-by-particle move. More...

virtual LogValue	updateBuffer (ParticleSet &P, WFBufferType &buf, bool fromscratch=false)=0
	For particle-by-particle move. More...

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

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

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

virtual void	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false)=0
	a move for iat-th particle is accepted. More...

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

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

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...

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 PsiValue	ratio (ParticleSet &P, int iat)=0
	evaluate the ratio of the new to old WaveFunctionComponent value More...

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

virtual void	restore (int iat)=0
	If a move for iat-th particle is rejected, restore to the content. 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 void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi_all)

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

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	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...

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...

virtual std::string	getClassName () const =0
	return class name More...

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

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

virtual LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L)=0
	evaluate the value of the WaveFunctionComponent from scratch 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	evalGrad (ParticleSet &P, int iat)
	return the current gradient for the iat-th particle 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	ratioGrad (ParticleSet &P, int iat, GradType &grad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient 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	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false)=0
	a move for iat-th particle is accepted. 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	restore (int iat)=0
	If a move for iat-th particle is rejected, restore to the content. More...

virtual PsiValue	ratio (ParticleSet &P, int iat)=0
	evaluate the ratio of the new to old WaveFunctionComponent value 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	registerData (ParticleSet &P, WFBufferType &buf)=0
	For particle-by-particle move. More...

virtual LogValue	updateBuffer (ParticleSet &P, WFBufferType &buf, bool fromscratch=false)=0
	For particle-by-particle move. More...

virtual void	copyFromBuffer (ParticleSet &P, WFBufferType &buf)=0
	For particle-by-particle move. 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	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)=0
	Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters. More...

virtual void	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...

Static Protected Member Functions
static bool	checkG (const GradType &g)

Protected Attributes
NewTimer &	UpdateTimer
	Timers. More...

NewTimer &	RatioTimer

NewTimer &	InverseTimer

NewTimer &	BufferTimer

NewTimer &	SPOVTimer

NewTimer &	SPOVGLTimer

const std::unique_ptr< SPOSet >	Phi
	a set of single-particle orbitals used to fill in the values of the matrix More...

const int	FirstIndex
	index of the first particle with respect to the particle set More...

const int	LastIndex
	index of the last particle with respect to the particle set More...

const int	NumOrbitals
	number of single-particle orbitals which belong to this Dirac determinant More...

const int	NumPtcls
	number of particles which belong to this Dirac determinant More...

ValueMatrix	dummy_vmt

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...

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...

Detailed Description

Definition at line 33 of file DiracDeterminantBase.h.

Constructor & Destructor Documentation

◆ DiracDeterminantBase() [1/2]

DiracDeterminantBase	(	const std::string &	class_name,
		std::unique_ptr< SPOSet > &&	spos,
		int	first,
		int	last
	)

inline

constructor

Parameters

spos	the single-particle orbital set.
first	index of the first particle
last	index of last particle

Definition at line 41 of file DiracDeterminantBase.h.

       : UpdateTimer(createGlobalTimer(class_name + "::update", timer_level_fine)),
         RatioTimer(createGlobalTimer(class_name + "::ratio", timer_level_fine)),
         InverseTimer(createGlobalTimer(class_name + "::inverse", timer_level_fine)),
         BufferTimer(createGlobalTimer(class_name + "::buffer", timer_level_fine)),
         SPOVTimer(createGlobalTimer(class_name + "::spoval", timer_level_fine)),
         SPOVGLTimer(createGlobalTimer(class_name + "::spovgl", timer_level_fine)),
         Phi(std::move(spos)),
         FirstIndex(first),
         LastIndex(last),
         NumOrbitals(last - first),
         NumPtcls(last - first)
   {}

◆ ~DiracDeterminantBase()

~DiracDeterminantBase ( )

inlineoverride

default destructor

Definition at line 56 of file DiracDeterminantBase.h.

56 {}

◆ DiracDeterminantBase() [2/2]

DiracDeterminantBase ( const DiracDeterminantBase & s )

delete

Member Function Documentation

◆ acceptMove()

virtual void acceptMove

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.

◆ acquireResource()

virtual void acquireResource

inline

acquire a shared resource from a collection

Definition at line 430 of file WaveFunctionComponent.h.

432 {}

◆ checkG()

static bool checkG ( const GradType & g )

inlinestaticprotected

Definition at line 192 of file DiracDeterminantBase.h.

References qmcplusplus::abs(), qmcplusplus::dot(), qmcplusplus::isinf(), and qmcplusplus::isnan().

   {
 #if !defined(NDEBUG)
     auto g_mag = std::abs(dot(g, g));
     if (qmcplusplus::isnan(g_mag))
       throw std::runtime_error("gradient of NaN");
     if (qmcplusplus::isinf(g_mag))
       throw std::runtime_error("gradient of inf");
     if (g_mag < std::abs(std::numeric_limits<RealType>::epsilon()))
     {
       std::cerr << "evalGrad gradient is " << g[0] << ' ' << g[1] << ' ' << g[2] << '\n';
       throw std::runtime_error("gradient of zero");
     }
 #endif
     return true;
   }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

inlinefinalvirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 81 of file DiracDeterminantBase.h.

References DiracDeterminantBase::Phi.

   {
     if (Phi->isOptimizable())
       Phi->checkOutVariables(active);
   }

◆ completeUpdates()

virtual void completeUpdates

inline

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.

Definition at line 338 of file WaveFunctionComponent.h.

338 {}

◆ copyFromBuffer()

virtual void copyFromBuffer

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

◆ createResource()

virtual void createResource

inline

initialize a shared resource and hand it to a collection

Definition at line 426 of file WaveFunctionComponent.h.

426 {}

◆ evalGrad()

virtual GradType evalGrad

inline

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

Definition at line 206 of file WaveFunctionComponent.h.

   {
     APP_ABORT("WaveFunctionComponent::evalGradient is not implemented in " + getClassName() + " class.");
     return GradType();
   }

◆ evalGradSource() [1/2]

virtual GradType evalGradSource

inline

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

Definition at line 247 of file WaveFunctionComponent.h.

   {
     // unit_test_hamiltonian calls this function incorrectly; do not abort for now
     //    APP_ABORT("WaveFunctionComponent::evalGradSource is not implemented");
     return GradType();
   }

◆ evalGradSource() [2/2]

virtual GradType evalGradSource

inline

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

Definition at line 264 of file WaveFunctionComponent.h.

   {
     return GradType();
   }

◆ 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.

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, and DummyDiracDetWithoutMW.

Definition at line 157 of file DiracDeterminantBase.h.

References APP_ABORT.

   {
     APP_ABORT("  DiracDeterminantBase::evalGradWithSpin():  Implementation required\n");
     return GradType();
   }

◆ evaluateDerivatives() [1/2]

virtual void evaluateDerivatives

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.

◆ evaluateDerivatives() [2/2]

virtual void evaluateDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	active,
		int	offset,
		Matrix< RealType > &	dlogpsi,
		Array< GradType, 3 > &	dG,
		Matrix< RealType > &	dL
	)

inlinevirtual

Definition at line 135 of file DiracDeterminantBase.h.

References APP_ABORT.

   {
     APP_ABORT(" Illegal action. Cannot use DiracDeterminantBase::evaluateDerivatives");
   }

◆ evaluateDerivativesWF()

virtual 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.

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, and DiracDeterminant< DU_TYPE >.

Definition at line 92 of file DiracDeterminantBase.h.

   {
     // assume no orbital optimization. If implemented, override this function
   }

◆ evaluateGL()

WaveFunctionComponent::LogValue evaluateGL

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)

Definition at line 178 of file WaveFunctionComponent.cpp.

 {
   return evaluateLog(P, G, L);
 }

◆ evaluateHessian()

virtual void evaluateHessian

inline

Definition at line 182 of file WaveFunctionComponent.h.

   {
     APP_ABORT("WaveFunctionComponent::evaluateHessian is not implemented in " + getClassName() + " class.");
   }

◆ evaluateLog()

virtual LogValue evaluateLog

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

◆ evaluateRatios()

void evaluateRatios

evaluate ratios to evaluate the non-local PP

Parameters

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

Definition at line 238 of file WaveFunctionComponent.cpp.

 {
   std::ostringstream o;
   o << "WaveFunctionComponent::evaluateRatios is not implemented by " << getClassName();
   APP_ABORT(o.str());
 }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne

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

Parameters

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

Definition at line 231 of file WaveFunctionComponent.cpp.

 {
   assert(P.getTotalNum() == ratios.size());
   for (int i = 0; i < P.getTotalNum(); ++i)
     ratios[i] = ratio(P, i);
 }

◆ evaluateSpinorRatios()

void evaluateSpinorRatios

Used by SOECPComponent for faster SOC evaluation.

Definition at line 245 of file WaveFunctionComponent.cpp.

 {
   evaluateRatios(P, ratios);
 }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

inlinefinalvirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 76 of file DiracDeterminantBase.h.

References DiracDeterminantBase::Phi.

   {
     Phi->extractOptimizableObjectRefs(opt_obj_refs);
   }

◆ getFirstIndex()

int getFirstIndex ( ) const

inline

Definition at line 66 of file DiracDeterminantBase.h.

References DiracDeterminantBase::FirstIndex.

66 { return FirstIndex; }

qmcplusplus::DiracDeterminantBase::FirstIndex

const int FirstIndex

index of the first particle with respect to the particle set

Definition: DiracDeterminantBase.h:177

◆ getLastIndex()

int getLastIndex ( ) const

inline

Definition at line 67 of file DiracDeterminantBase.h.

References DiracDeterminantBase::LastIndex.

67 { return LastIndex; }

qmcplusplus::DiracDeterminantBase::LastIndex

const int LastIndex

index of the last particle with respect to the particle set

Definition: DiracDeterminantBase.h:179

◆ getPhi()

SPOSetPtr getPhi ( ) const

inline

Definition at line 63 of file DiracDeterminantBase.h.

References DiracDeterminantBase::Phi.

63 { return Phi.get(); }

qmcplusplus::DiracDeterminantBase::Phi

const std::unique_ptr< SPOSet > Phi

a set of single-particle orbitals used to fill in the values of the matrix

Definition: DiracDeterminantBase.h:175

◆ getPsiMinv()

virtual ValueMatrix& getPsiMinv ( )

inlinevirtual

Reimplemented in DiracDeterminant< DU_TYPE >.

Definition at line 70 of file DiracDeterminantBase.h.

References DiracDeterminantBase::dummy_vmt.

70 { return dummy_vmt; }

qmcplusplus::DiracDeterminantBase::dummy_vmt

ValueMatrix dummy_vmt

Definition: DiracDeterminantBase.h:189

◆ isFermionic()

bool isFermionic ( ) const

inlinefinalvirtual

true, if this component is fermionic

Reimplemented from WaveFunctionComponent.

Definition at line 73 of file DiracDeterminantBase.h.

73 { return true; }

◆ isOptimizable()

bool isOptimizable ( ) const

inlinefinalvirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 74 of file DiracDeterminantBase.h.

References DiracDeterminantBase::Phi.

74 { return Phi->isOptimizable(); }

qmcplusplus::DiracDeterminantBase::Phi

const std::unique_ptr< SPOSet > Phi

a set of single-particle orbitals used to fill in the values of the matrix

Definition: DiracDeterminantBase.h:175

◆ makeClone()

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

inlinefinalvirtual

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 146 of file DiracDeterminantBase.h.

References APP_ABORT.

   {
     APP_ABORT(" Illegal action. Cannot use DiracDeterminantBase::makeClone");
     return std::unique_ptr<DiracDeterminantBase>();
   }

◆ makeCopy()

virtual std::unique_ptr<DiracDeterminantBase> makeCopy ( std::unique_ptr< SPOSet > && spo ) const

pure virtual

cloning function

Parameters

tqp	target particleset
spo	spo set

This interface is exposed only to SlaterDet and its derived classes can overwrite to clone itself correctly.

Implemented in DiracDeterminantBatched< PL, VT, FPVT >, DiracDeterminant< DU_TYPE >, DiracDeterminantWithBackflow, and DummyDiracDetWithoutMW.

◆ mw_accept_rejectMove()

void mw_accept_rejectMove

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.

Definition at line 157 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     if (isAccepted[iw])
       wfc_list[iw].acceptMove(p_list[iw], iat, safe_to_delay);
     else
       wfc_list[iw].restore(iat);
 }

◆ mw_calcRatio()

void mw_calcRatio

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, $\Psi( \{ {\bf R}^{'} \} )/ \Psi( \{ {\bf R}\})$

Definition at line 104 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     ratios[iw] = wfc_list[iw].ratio(p_list[iw], iat);
 }

◆ mw_completeUpdates()

void mw_completeUpdates

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

Definition at line 171 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     wfc_list[iw].completeUpdates();
 }

◆ mw_evalGrad() [1/2]

void mw_evalGrad

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, $\nabla\ln\Psi$

Definition at line 80 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     grad_now[iw] = wfc_list[iw].evalGrad(p_list[iw], iat);
 }

◆ mw_evalGrad() [2/2]

void mw_evalGrad ( CoordsType CT )

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

Parameters

[out] grad_now the list of gradients in a walker batch, $\nabla\ln\Psi$

Definition at line 69 of file WaveFunctionComponent.cpp.

 {
   if constexpr (CT == CoordsType::POS_SPIN)
     mw_evalGradWithSpin(wfc_list, p_list, iat, grad_now.grads_positions, grad_now.grads_spins);
   else
     mw_evalGrad(wfc_list, p_list, iat, grad_now.grads_positions);
 }

◆ mw_evaluateGL()

void mw_evaluateGL

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.

Definition at line 186 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     wfc_list[iw].evaluateGL(p_list[iw], G_list[iw], L_list[iw], fromscratch);
 }

◆ mw_evaluateLog()

void mw_evaluateLog

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

Definition at line 31 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     wfc_list[iw].evaluateLog(p_list[iw], G_list[iw], L_list[iw]);
 }

◆ mw_evaluateRatios()

void mw_evaluateRatios

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

Definition at line 250 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     wfc_list[iw].evaluateRatios(vp_list[iw], ratios[iw]);
 }

◆ mw_ratioGrad() [1/2]

void mw_ratioGrad ( CoordsType CT )

Definition at line 122 of file WaveFunctionComponent.cpp.

 {
   if constexpr (CT == CoordsType::POS_SPIN)
     mw_ratioGradWithSpin(wfc_list, p_list, iat, ratios, grad_new.grads_positions, grad_new.grads_spins);
   else
     mw_ratioGrad(wfc_list, p_list, iat, ratios, grad_new.grads_positions);
 }

◆ mw_ratioGrad() [2/2]

void mw_ratioGrad

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, $\nabla\ln\Psi$

Definition at line 134 of file WaveFunctionComponent.cpp.

 {
   assert(this == &wfc_list.getLeader());
   for (int iw = 0; iw < wfc_list.size(); iw++)
     ratios[iw] = wfc_list[iw].ratioGrad(p_list[iw], iat, grad_new[iw]);
 }

◆ operator=()

DiracDeterminantBase& operator= ( const DiracDeterminantBase & s )

delete

◆ ratio()

virtual PsiValue ratio

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

◆ ratioGrad()

PsiValue ratioGrad

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

Definition at line 115 of file WaveFunctionComponent.cpp.

 {
   APP_ABORT("WaveFunctionComponent::ratioGrad is not implemented in " + getClassName() + " class.");
   return ValueType();
 }

◆ ratioGradWithSpin()

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

inlineoverridevirtual

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.

Reimplemented in DummyDiracDetWithoutMW.

Definition at line 152 of file DiracDeterminantBase.h.

References APP_ABORT.

   {
     APP_ABORT("  DiracDeterminantBase::ratioGradWithSpin():  Implementation required\n");
     return 0.0;
   }

◆ recompute()

void recompute

recompute the value of the WaveFunctionComponents which require critical accuracy.

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

Definition at line 41 of file WaveFunctionComponent.cpp.

 {
   ParticleSet::ParticleGradient temp_G(P.getTotalNum());
   ParticleSet::ParticleLaplacian temp_L(P.getTotalNum());
 
   evaluateLog(P, temp_G, temp_L);
 }

◆ registerData()

virtual void registerData

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

◆ registerTWFFastDerivWrapper()

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

inlineoverridevirtual

Register the component with the TWFFastDerivWrapper wrapper.

Reimplemented from WaveFunctionComponent.

Reimplemented in DiracDeterminantBatched< PL, VT, FPVT >, and DiracDeterminant< DU_TYPE >.

Definition at line 87 of file DiracDeterminantBase.h.

   {
     throw std::runtime_error("DiracDeterminantBase::registerTWFFastDerivWrapper must be overridden\n");
   }

◆ releaseResource()

virtual void releaseResource

inline

return a shared resource to a collection

Definition at line 436 of file WaveFunctionComponent.h.

438 {}

◆ restore()

virtual void restore

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

◆ updateBuffer()

virtual LogValue updateBuffer

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.

Member Data Documentation

◆ BufferTimer

NewTimer & BufferTimer

protected

Definition at line 173 of file DiracDeterminantBase.h.

◆ dummy_vmt

ValueMatrix dummy_vmt

protected

Definition at line 189 of file DiracDeterminantBase.h.

Referenced by DiracDeterminantBase::getPsiMinv().

◆ FirstIndex

const int FirstIndex

protected

index of the first particle with respect to the particle set

Definition at line 177 of file DiracDeterminantBase.h.

◆ InverseTimer

NewTimer & InverseTimer

protected

Definition at line 173 of file DiracDeterminantBase.h.

Referenced by DiracDeterminantWithBackflow::dummyEvalLi(), DiracDeterminantWithBackflow::evaluateDerivatives(), DiracDeterminantWithBackflow::evaluateLog(), DiracDeterminantWithBackflow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), DiracDeterminantWithBackflow::testDerivFjj(), and DiracDeterminantWithBackflow::testL().

◆ LastIndex

const int LastIndex

protected

index of the last particle with respect to the particle set

Definition at line 179 of file DiracDeterminantBase.h.

Referenced by DiracDeterminantWithBackflow::evaluate_SPO(), DiracDeterminantBase::getLastIndex(), DummyDiracDetWithoutMW::makeCopy(), DiracDeterminantWithBackflow::makeCopyWithBF(), DiracDeterminantWithBackflow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), and DiracDeterminantWithBackflow::testGG().

◆ NumOrbitals

const int NumOrbitals

protected

number of single-particle orbitals which belong to this Dirac determinant

Definition at line 181 of file DiracDeterminantBase.h.

◆ NumPtcls

const int NumPtcls

protected

number of particles which belong to this Dirac determinant

Definition at line 183 of file DiracDeterminantBase.h.

◆ Phi

const std::unique_ptr<SPOSet> Phi

protected

a set of single-particle orbitals used to fill in the values of the matrix

Definition at line 175 of file DiracDeterminantBase.h.

Referenced by DiracDeterminant< DU_TYPE >::acquireResource(), DiracDeterminantBase::checkOutVariables(), DiracDeterminant< DU_TYPE >::DiracDeterminant(), DiracDeterminantBatched< PL, VT, FPVT >::DiracDeterminantBatched(), DiracDeterminantWithBackflow::evaluate_SPO(), DiracDeterminantBase::extractOptimizableObjectRefs(), DiracDeterminantBase::getPhi(), DiracDeterminantBase::isOptimizable(), DiracDeterminantWithBackflow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), DiracDeterminant< DU_TYPE >::releaseResource(), and DiracDeterminantWithBackflow::testGG().

◆ RatioTimer

NewTimer & RatioTimer

protected

Definition at line 173 of file DiracDeterminantBase.h.

◆ SPOVGLTimer

NewTimer & SPOVGLTimer

protected

Definition at line 173 of file DiracDeterminantBase.h.

◆ SPOVTimer

NewTimer & SPOVTimer

protected

Definition at line 173 of file DiracDeterminantBase.h.

◆ UpdateTimer

NewTimer& UpdateTimer

protected

Timers.

Definition at line 173 of file DiracDeterminantBase.h.

Referenced by DiracDeterminantWithBackflow::acceptMove(), and DiracDeterminantWithBackflow::updateBuffer().

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

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

Public Member Functions

Static Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ DiracDeterminantBase() [1/2]

◆ ~DiracDeterminantBase()

◆ DiracDeterminantBase() [2/2]

Member Function Documentation

◆ acceptMove()

◆ acquireResource()

◆ checkG()

◆ checkOutVariables()

◆ completeUpdates()

◆ copyFromBuffer()

◆ createResource()

◆ evalGrad()

◆ evalGradSource() [1/2]

◆ evalGradSource() [2/2]

◆ evalGradWithSpin()

◆ evaluateDerivatives() [1/2]

◆ evaluateDerivatives() [2/2]

◆ evaluateDerivativesWF()

◆ evaluateGL()

◆ evaluateHessian()

◆ evaluateLog()

◆ evaluateRatios()

◆ evaluateRatiosAlltoOne()

◆ evaluateSpinorRatios()

◆ extractOptimizableObjectRefs()

◆ getFirstIndex()

◆ getLastIndex()

◆ getPhi()

◆ getPsiMinv()

◆ isFermionic()

◆ isOptimizable()

◆ makeClone()

◆ makeCopy()

◆ mw_accept_rejectMove()

◆ mw_calcRatio()

◆ mw_completeUpdates()

◆ mw_evalGrad() [1/2]

◆ mw_evalGrad() [2/2]

◆ mw_evaluateGL()

◆ mw_evaluateLog()

◆ mw_evaluateRatios()

◆ mw_ratioGrad() [1/2]

◆ mw_ratioGrad() [2/2]

◆ operator=()

◆ ratio()

◆ ratioGrad()

◆ ratioGradWithSpin()

◆ recompute()

◆ registerData()

◆ registerTWFFastDerivWrapper()

◆ releaseResource()

◆ restore()

◆ updateBuffer()

Member Data Documentation

◆ BufferTimer

◆ dummy_vmt

◆ FirstIndex

◆ InverseTimer

◆ LastIndex

◆ NumOrbitals

◆ NumPtcls

◆ Phi

◆ RatioTimer

◆ SPOVGLTimer

◆ SPOVTimer

◆ UpdateTimer