Inheritance diagram for DummyDiracDetWithoutMW:

Collaboration diagram for DummyDiracDetWithoutMW:

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

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

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

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

void	restore (int iat) override
	If a move for iat-th particle is rejected, restore to the content. More...

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

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...

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

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

Public Member Functions inherited from DiracDeterminantBase
	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...

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

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

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

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...

template<CoordsType CT>
void	mw_ratioGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grad_new) const

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

virtual void	mw_accept_rejectMove (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay=false) const
	moves of the iat-th particle on some walkers in a batch is accepted. More...

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

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

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

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

virtual void	mw_evaluateGL (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list, bool fromscratch) const
	evaluate gradients and laplacian of the same type WaveFunctionComponent of multiple walkers More...

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

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

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

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

virtual void	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...

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...

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

Protected Attributes inherited from DiracDeterminantBase
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...

Detailed Description

Definition at line 24 of file test_SlaterDet.cpp.

Constructor & Destructor Documentation

◆ DummyDiracDetWithoutMW()

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

inline

Definition at line 27 of file test_SlaterDet.cpp.

28 : DiracDeterminantBase(getClassName(), std::move(spos), first, last)

29 {}

qmcplusplus::DummyDiracDetWithoutMW::getClassName

std::string getClassName() const override

return class name

Definition: test_SlaterDet.cpp:30

qmcplusplus::DiracDeterminantBase::DiracDeterminantBase

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

constructor

Definition: DiracDeterminantBase.h:40

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 39 of file test_SlaterDet.cpp.

39 {}

◆ copyFromBuffer()

void copyFromBuffer	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

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 76 of file test_SlaterDet.cpp.

76 {}

◆ 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 42 of file test_SlaterDet.cpp.

   {
     GradType grad;
     grad[0] = 123.;
     grad[1] = 456.;
     grad[2] = 789.;
     return grad;
   }

◆ 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 DiracDeterminantBase.

Definition at line 50 of file test_SlaterDet.cpp.

   {
     GradType grad;
     grad[0]  = 0.123;
     grad[1]  = 0.456;
     grad[2]  = 0.789;
     spingrad = ComplexType(0.1, 0.2);
     return grad;
   }

◆ evaluateDerivatives()

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

inlineoverridevirtual

Compute the derivatives of both the log of the wavefunction and kinetic energy with respect to optimizable parameters.

Parameters

P	particle set
optvars	optimizable parameters
dlogpsi	array of derivatives of the log of the wavefunction. Add the contribution from this component.
dhpsioverpsi	array of Hamiltonian derivatives. Add the kinetic energy derivatives contribution from this component. $-\frac{1}{2}{\partial}_\alpha \tilde L - G \cdot {\partial}_\alpha \tilde G$ . $\tilde L$ and $\tilde G$ are from this WaveFunctionComponent. is from TrialWaveFunction. The 1/m factor is applied in TrialWaveFunction. This is a bug when the particle set doesn't hold equal mass particles.

Implements WaveFunctionComponent.

Definition at line 77 of file test_SlaterDet.cpp.

81 {}

◆ evaluateLog()

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

inlineoverridevirtual

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 31 of file test_SlaterDet.cpp.

   {
     G = 0.0;
     L = 0.0;
     return 0.0;
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 30 of file test_SlaterDet.cpp.

Referenced by DummyDiracDetWithoutMW::makeCopy().

30 { return "DummyDiracDetWithoutMW"; }

◆ makeCopy()

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

inlineoverridevirtual

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.

Implements DiracDeterminantBase.

Definition at line 82 of file test_SlaterDet.cpp.

References DiracDeterminantBase::FirstIndex, DummyDiracDetWithoutMW::getClassName(), and DiracDeterminantBase::LastIndex.

   {
     return std::make_unique<DummyDiracDetWithoutMW>(getClassName(), std::move(spo), FirstIndex, LastIndex);
   }

◆ 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 41 of file test_SlaterDet.cpp.

41 { return 1.0; }

◆ ratioGrad()

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

inlineoverridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value and the new gradient

Parameters

P	the active ParticleSet
iat	the index of a particle
grad_iat	Gradient for the active particle

Reimplemented from WaveFunctionComponent.

Definition at line 59 of file test_SlaterDet.cpp.

   {
     grad_iat[0] = 123.;
     grad_iat[1] = 456.;
     grad_iat[2] = 789.;
     return 1;
   }

◆ 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 DiracDeterminantBase.

Definition at line 66 of file test_SlaterDet.cpp.

   {
     grad_iat[0]  = 0.123;
     grad_iat[1]  = 0.456;
     grad_iat[2]  = 0.789;
     spingrad_iat = ComplexType(0.1, 0.2);
     return 1;
   }

◆ registerData()

void registerData	(	ParticleSet &	P,
		WFBufferType &	buf
	)

inlineoverridevirtual

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 74 of file test_SlaterDet.cpp.

74 {}

◆ 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 40 of file test_SlaterDet.cpp.

40 {}

◆ updateBuffer()

LogValue updateBuffer	(	ParticleSet &	P,
		WFBufferType &	buf,
		bool	fromscratch = `false`
	)

inlineoverridevirtual

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 75 of file test_SlaterDet.cpp.

75 { return 0.0; }

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/tests/test_SlaterDet.cpp

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ DummyDiracDetWithoutMW()

Member Function Documentation

◆ acceptMove()

◆ copyFromBuffer()

◆ evalGrad()

◆ evalGradWithSpin()

◆ evaluateDerivatives()

◆ evaluateLog()

◆ getClassName()

◆ makeCopy()

◆ ratio()

◆ ratioGrad()

◆ ratioGradWithSpin()

◆ registerData()

◆ restore()

◆ updateBuffer()