Inheritance diagram for AGPDeterminant:

Collaboration diagram for AGPDeterminant:

Public Types
using	BasisSetType = BasisSetBase< RealType >
	define BasisSetType with RealType More...

using	IndexVector = BasisSetType::IndexVector

using	ValueVector = BasisSetType::ValueVector

using	ValueMatrix = BasisSetType::ValueMatrix

using	GradVector = BasisSetType::GradVector

using	GradMatrix = BasisSetType::GradMatrix

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
	AGPDeterminant (BasisSetType *bs=nullptr)
	constructor More...

	~AGPDeterminant () override
	default destructor More...

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

void	resize (int nup, int ndown)
	reset the size: with the number of particles and number of orbtials More...

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

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

void	copyFromBuffer (ParticleSet &P, WFBufferType &buf) override
	For particle-by-particle move. More...

PsiValue	ratio (ParticleSet &P, int iat) override
	return the ratio only for the iat-th partcle move More...

void	ratioUp (ParticleSet &P, int iat)

void	ratioDown (ParticleSet &P, int iat)

void	acceptMove (ParticleSet &P, int iat, bool safe_to_delay=false) override
	move was accepted, update the real container More...

void	restore (int iat) override
	move was rejected. More...

void	resizeByWalkers (int nwalkers)

LogValue	evaluateLog (const ParticleSet &P, ParticleSet::ParticleGradient &G, ParticleSet::ParticleLaplacian &L) override
	Calculate the log value of the Dirac determinant for particles. More...

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

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

void	evaluateLogAndStore (const ParticleSet &P)

Public Member Functions inherited from WaveFunctionComponent
const LogValue &	get_log_value () const

	WaveFunctionComponent (const std::string &obj_name="")
	default constructor More...

virtual	~WaveFunctionComponent ()
	default destructor More...

virtual void	checkSanity () const
	Validate the internal consistency of the object. More...

const std::string &	getName () const
	return object name More...

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

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

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

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

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

virtual void	mw_evaluateLog (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< ParticleSet::ParticleGradient > &G_list, const RefVector< ParticleSet::ParticleLaplacian > &L_list) const
	evaluate from scratch the same type WaveFunctionComponent of multiple walkers More...

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

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

virtual void	evaluateHessian (ParticleSet &P, HessVector &grad_grad_psi_all)

virtual void	prepareGroup (ParticleSet &P, int ig)
	Prepare internal data for updating WFC correspond to a particle group It should be called before moving particles of a given group. More...

virtual void	mw_prepareGroup (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) const

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

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

template<CoordsType CT>
void	mw_evalGrad (const RefVectorWithLeader< WaveFunctionComponent > &wfc_list, const RefVectorWithLeader< ParticleSet > &p_list, const int iat, TWFGrads< CT > &grads_now) const
	compute the current gradients for the iat-th particle of multiple walkers More...

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

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

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

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

virtual PsiValue	ratioGradWithSpin (ParticleSet &P, int iat, GradType &grad_iat, ComplexType &spingrad_iat)
	evaluate the ratio of the new to old WaveFunctionComponent value and the new spin gradient Default implementation assumes that WaveFunctionComponent does not explicitly depend on Spin. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual void	evaluateGradDerivatives (const ParticleSet::ParticleGradient &G_in, std::vector< ValueType > &dgradlogpsi)
	Calculates the derivatives of $\nabla \textnormal{log} \psi_f$ with respect to the optimizable parameters, and the dot product of this is then performed with the passed-in G_in gradient vector. More...

virtual void	finalizeOptimization ()

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

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

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

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

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

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

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

Public Attributes
BasisSetType *	GeminalBasis

int	NumPtcls
	Total number of particles. More...

int	Nup
	number of major spins More...

int	Ndown
	number of minor spins More...

int	BasisSize
	size of the basis set More...

int	WorkingIndex
	index of the particle (or row) More...

ValueMatrix	Lambda
	coefficient of the up/down block More...

ValueMatrix	LambdaUP
	coefficient of the major block More...

Matrix< ValueType >	psiM
	psiM(j,i) $= \psi_j({\bf r}_i)$ More...

Matrix< ValueType >	psiM_temp

ValueMatrix	phiT
	Transient data for gradient and laplacian evaluation. More...

ValueMatrix	psiMinv
	temporary container for testing More...

GradMatrix	dY
	store gradients More...

ValueMatrix	d2Y
	store laplacians More...

GradMatrix	dpsiU
	temporary determinant-related matrix for gradients More...

GradMatrix	dpsiD

ValueMatrix	d2psiU
	temporary determinant-related matrix for laplacians More...

ValueMatrix	d2psiD

ValueVector	phiTv
	value of single-particle orbital for particle-by-particle update More...

ValueVector	psiU

Vector< ValueType >	psiD

GradVector	dpsiUv

GradVector	dpsiDv

ValueVector	d2psiUv

ValueVector	d2psiDv

Vector< ValueType >	workV1

Vector< ValueType >	workV2

ValueVector	WorkSpace

IndexVector	Pivot

PsiValue	curRatio
	current ratio More...

RealType	cumRatio
	cummulate ratio for particle-by-particle update More...

BasisSetType::ValueType *	FirstAddressOfdVU
	address of dpsiU[0][0] More...

BasisSetType::ValueType *	LastAddressOfdVU
	address of FirstAddressOfdVU+OHMMS_DIMNupNup More...

BasisSetType::ValueType *	FirstAddressOfdVD
	address of dpsiD[0][0] More...

BasisSetType::ValueType *	LastAddressOfdVD
	address of FirstAddressOfdVD+OHMMS_DIMNdownNup More...

ParticleSet::SingleParticleValue *	FirstAddressOfG
	address of myG[0][0] More...

ParticleSet::SingleParticleValue *	LastAddressOfG
	address of FirstAddressOfG+OHMMS_DIM*NumPtcls More...

BasisSetType::ValueType *	FirstAddressOfdY
	address of dY[0][0] More...

BasisSetType::ValueType *	LastAddressOfdY
	address of FirstAddressOfdY+NumPtcls*BasisSize More...

ParticleSet::ParticleGradient	myG

ParticleSet::ParticleGradient	myG_temp

ParticleSet::ParticleLaplacian	myL

ParticleSet::ParticleLaplacian	myL_temp

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...

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 27 of file AGPDeterminant.h.

Member Typedef Documentation

◆ BasisSetType

using BasisSetType = BasisSetBase<RealType>

define BasisSetType with RealType

Definition at line 31 of file AGPDeterminant.h.

◆ GradMatrix

using GradMatrix = BasisSetType::GradMatrix

Definition at line 36 of file AGPDeterminant.h.

◆ GradVector

using GradVector = BasisSetType::GradVector

Definition at line 35 of file AGPDeterminant.h.

◆ IndexVector

using IndexVector = BasisSetType::IndexVector

Definition at line 32 of file AGPDeterminant.h.

◆ ValueMatrix

using ValueMatrix = BasisSetType::ValueMatrix

Definition at line 34 of file AGPDeterminant.h.

◆ ValueVector

using ValueVector = BasisSetType::ValueVector

Definition at line 33 of file AGPDeterminant.h.

Constructor & Destructor Documentation

◆ AGPDeterminant()

AGPDeterminant ( BasisSetType * bs = nullptr )

constructor

Parameters

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

Definition at line 24 of file AGPDeterminant.cpp.

24 : GeminalBasis(bs), NumPtcls(0) {}

qmcplusplus::AGPDeterminant::GeminalBasis

BasisSetType * GeminalBasis

Definition: AGPDeterminant.h:38

qmcplusplus::AGPDeterminant::NumPtcls

int NumPtcls

Total number of particles.

Definition: AGPDeterminant.h:103

◆ ~AGPDeterminant()

~AGPDeterminant ( )

override

default destructor

Definition at line 25 of file AGPDeterminant.cpp.

25 {}

Member Function Documentation

◆ acceptMove()

void acceptMove	(	ParticleSet &	P,
		int	iat,
		bool	safe_to_delay = `false`
	)

overridevirtual

move was accepted, update the real container

Implements WaveFunctionComponent.

Definition at line 337 of file AGPDeterminant.cpp.

References APP_ABORT, qmcplusplus::convertValueToLog(), copy(), AGPDeterminant::curRatio, BasisSetBase< T >::d2Phi, AGPDeterminant::d2Y, BasisSetBase< T >::dPhi, AGPDeterminant::dY, AGPDeterminant::GeminalBasis, qmcplusplus::InverseUpdateByColumn(), qmcplusplus::InverseUpdateByRow(), WaveFunctionComponent::log_value_, AGPDeterminant::myG, AGPDeterminant::myG_temp, AGPDeterminant::myL, AGPDeterminant::myL_temp, AGPDeterminant::Nup, WaveFunctionComponent::ORB_PBYP_RATIO, AGPDeterminant::psiD, AGPDeterminant::psiM, AGPDeterminant::psiM_temp, AGPDeterminant::psiU, WaveFunctionComponent::UpdateMode, AGPDeterminant::workV1, and AGPDeterminant::workV2.

 {
   log_value_ += convertValueToLog(curRatio);
   //CurrentDet *= curRatio;
   if (UpdateMode == ORB_PBYP_RATIO)
   {
     APP_ABORT("Incomplete AGPDeterminant::acceptMove Turn on useDrift ");
     if (iat < Nup)
       InverseUpdateByRow(psiM, psiU, workV1, workV2, iat, static_cast<ValueType>(curRatio));
     else
       InverseUpdateByColumn(psiM, psiD, workV1, workV2, iat - Nup, static_cast<ValueType>(curRatio));
     psiM_temp = psiM;
     //psiM = psiM_temp;
   }
   else
   {
     psiM = psiM_temp;
     myG  = myG_temp;
     myL  = myL_temp;
     //std::copy(GeminalBasis->dy(0),GeminalBasis->dy(0)+BasisSize,dY[iat]);
     //std::copy(GeminalBasis->d2y(0),GeminalBasis->d2y(0)+BasisSize,d2Y[iat]);
     std::copy(GeminalBasis->dPhi.begin(), GeminalBasis->dPhi.end(), dY[iat]);    //@@
     std::copy(GeminalBasis->d2Phi.begin(), GeminalBasis->d2Phi.end(), d2Y[iat]); //@@
   }
   curRatio = 1.0;
 }

◆ 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 200 of file AGPDeterminant.cpp.

References Matrix< T, Alloc >::begin(), AGPDeterminant::d2psiD, AGPDeterminant::d2psiU, AGPDeterminant::d2Y, Matrix< T, Alloc >::end(), Vector< T, Alloc >::first_address(), AGPDeterminant::FirstAddressOfdVD, AGPDeterminant::FirstAddressOfdVU, AGPDeterminant::FirstAddressOfdY, AGPDeterminant::FirstAddressOfG, PooledMemory< T_scalar, Alloc >::get(), Vector< T, Alloc >::last_address(), AGPDeterminant::LastAddressOfdVD, AGPDeterminant::LastAddressOfdVU, AGPDeterminant::LastAddressOfdY, AGPDeterminant::LastAddressOfG, WaveFunctionComponent::log_value_, AGPDeterminant::myL, AGPDeterminant::phiT, AGPDeterminant::psiM, and AGPDeterminant::psiM_temp.

 {
   //if(UseBuffer)
   {
     //buf.get(CurrentDet);
     buf.get(log_value_);
     buf.get(psiM.begin(), psiM.end());
     buf.get(phiT.begin(), phiT.end());
     buf.get(d2psiU.begin(), d2psiU.end());
     buf.get(d2psiD.begin(), d2psiD.end());
     buf.get(FirstAddressOfdVU, LastAddressOfdVU);
     buf.get(FirstAddressOfdVD, LastAddressOfdVD);
     buf.get(d2Y.begin(), d2Y.end());
     buf.get(FirstAddressOfdY, LastAddressOfdY);
     buf.get(FirstAddressOfG, LastAddressOfG);
     buf.get(myL.first_address(), myL.last_address());
     //buf.get(myL.begin(), myL.end());
     //copy current inverse of the determinant
     psiM_temp = psiM;
   }
 }

◆ 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 96 of file AGPDeterminant.h.

100 {}

◆ evaluateLog()

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

overridevirtual

Calculate the log value of the Dirac determinant for particles.

Parameters

P	input configuration containing N particles
G	a vector containing N gradients
L	a vector containing N laplacians

Returns: the value of the determinant

$ (first,first+nel). $ Add the gradient and laplacian contribution of the determinant to G(radient) and L(aplacian) for local energy calculations.

Implements WaveFunctionComponent.

Definition at line 83 of file AGPDeterminant.cpp.

References AGPDeterminant::evaluateLogAndStore(), WaveFunctionComponent::log_value_, AGPDeterminant::myG, and AGPDeterminant::myL.

 {
   evaluateLogAndStore(P);
   G += myG;
   L += myL;
   return log_value_;
 }

◆ evaluateLogAndStore()

void evaluateLogAndStore ( const ParticleSet & P )

Definition at line 93 of file AGPDeterminant.cpp.

References AGPDeterminant::BasisSize, AGPDeterminant::d2psiD, AGPDeterminant::d2psiU, BasisSetBase< T >::d2Y, AGPDeterminant::d2Y, Matrix< T, Alloc >::data(), qmcplusplus::simd::dot(), qmcplusplus::dot(), AGPDeterminant::dpsiD, AGPDeterminant::dpsiU, BasisSetBase< T >::dY, AGPDeterminant::dY, BasisSetBase< T >::evaluateForWalkerMove(), AGPDeterminant::GeminalBasis, qmcplusplus::InvertWithLog(), AGPDeterminant::Lambda, AGPDeterminant::LambdaUP, WaveFunctionComponent::log_value_, AGPDeterminant::myG, AGPDeterminant::myL, AGPDeterminant::Ndown, AGPDeterminant::NumPtcls, AGPDeterminant::Nup, AGPDeterminant::phiT, AGPDeterminant::Pivot, qmcplusplus::MatrixOperators::product(), AGPDeterminant::psiM, AGPDeterminant::WorkSpace, and BasisSetBase< T >::Y.

Referenced by AGPDeterminant::evaluateLog(), and AGPDeterminant::updateBuffer().

 {
   //GeminalBasis->evaluate(P);
   GeminalBasis->evaluateForWalkerMove(P); //@@
   /* evaluate \f$ psi_{up}(iat)= \sum_{j} C_{ij} \phi_j^{u}({\bf r}_{iat})  \f$
    * \f$ psi_{down}(iat-Nup) =  \sum_{j} C_{ij} \phi_j^{d}({\bf r}_{iat})\f$
    */
   MatrixOperators::product(GeminalBasis->Y, Lambda, phiT);
   for (int u = 0; u < Nup; u++) //paired block
   {
     for (int d = 0, jat = Nup; d < Ndown; d++, jat++)
     {
       //psiM(d,u) = BLAS::dot(BasisSize,phiT[u],GeminalBasis->Y[jat]);//@@
       psiM(d, u) = simd::dot(phiT[u], GeminalBasis->Y[jat], BasisSize); //@@
     }
     //unpaired block Ndown x unpaired
     for (int d = Ndown, unpaired = 0; d < Nup; d++, unpaired++)
     {
       //psiM(d,u) = BLAS::dot(BasisSize,LambdaUP[unpaired],GeminalBasis->Y[u]);//@@
       psiM(d, u) = simd::dot(LambdaUP[unpaired], GeminalBasis->Y[u], BasisSize); //@@
     }
   }
   //CurrentDet = Invert(psiM.data(),Nup,Nup,WorkSpace.data(),Pivot.data());
   InvertWithLog(psiM.data(), Nup, Nup, WorkSpace.data(), Pivot.data(), log_value_);
   for (int iat = 0; iat < Nup; iat++)
   {
     for (int d = 0, jat = Nup; d < Ndown; d++, jat++)
     {
       //dpsiU(iat,d)=dot(phiT[jat],GeminalBasis->dy(iat),BasisSize);
       //d2psiU(iat,d)=dot(phiT[jat],GeminalBasis->d2y(iat),BasisSize);
       dpsiU(iat, d)  = simd::dot(phiT[jat], GeminalBasis->dY[iat], BasisSize);  //@@
       d2psiU(iat, d) = simd::dot(phiT[jat], GeminalBasis->d2Y[iat], BasisSize); //@@
     }
     for (int d = Ndown, unpaired = 0; d < Nup; d++, unpaired++)
     {
       //dpsiU(iat,d)=dot(LambdaUP[unpaired],GeminalBasis->dy(iat),BasisSize);
       //d2psiU(iat,d)=dot(LambdaUP[unpaired],GeminalBasis->d2y(iat),BasisSize);
       dpsiU(iat, d)  = simd::dot(LambdaUP[unpaired], GeminalBasis->dY[iat], BasisSize);  //@@
       d2psiU(iat, d) = simd::dot(LambdaUP[unpaired], GeminalBasis->d2Y[iat], BasisSize); //@@
     }
     GradType rv   = simd::dot(psiM[iat], dpsiU[iat], Nup);
     ValueType lap = simd::dot(psiM[iat], d2psiU[iat], Nup);
     myG[iat]      = rv;
     myL[iat]      = lap - dot(rv, rv);
   }
   for (int jat = Nup, d = 0; jat < NumPtcls; jat++, d++)
   {
     GradType rv;
     ValueType lap = 0;
     for (int u = 0; u < Nup; u++)
     {
       ValueType dfac = psiM(u, d);
       //rv += dfac*(dpsiD(d,u)=dot(phiT[u],GeminalBasis->dy(jat),BasisSize));
       //lap += dfac*(d2psiD(d,u)=dot(phiT[u],GeminalBasis->d2y(jat),BasisSize));
       rv += dfac * (dpsiD(d, u) = simd::dot(phiT[u], GeminalBasis->dY[jat], BasisSize));    //@@
       lap += dfac * (d2psiD(d, u) = simd::dot(phiT[u], GeminalBasis->d2Y[jat], BasisSize)); //@@
     }
     myG[jat] = rv;
     myL[jat] = lap - dot(rv, rv);
   }
   dY  = GeminalBasis->dY;
   d2Y = GeminalBasis->d2Y;
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 49 of file AGPDeterminant.h.

49 { return "AGPDeterminant"; }

◆ 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 397 of file AGPDeterminant.cpp.

References AGPDeterminant::GeminalBasis, AGPDeterminant::Lambda, AGPDeterminant::LambdaUP, BasisSetBase< T >::makeClone(), AGPDeterminant::Ndown, AGPDeterminant::Nup, and BasisSetBase< T >::resize().

 {
   auto myclone          = std::make_unique<AGPDeterminant>(nullptr);
   myclone->GeminalBasis = GeminalBasis->makeClone();
   myclone->resize(Nup, Ndown);
   myclone->Lambda = Lambda;
   if (Nup != Ndown)
     myclone->LambdaUP = LambdaUP;
   return myclone;
 }

◆ ratio()

AGPDeterminant::PsiValue ratio	(	ParticleSet &	P,
		int	iat
	)

overridevirtual

return the ratio only for the iat-th partcle move

Parameters

P	current configuration
iat	the particle thas is being moved

Implements WaveFunctionComponent.

Definition at line 227 of file AGPDeterminant.cpp.

References AGPDeterminant::BasisSize, AGPDeterminant::curRatio, qmcplusplus::DetRatioByColumn(), qmcplusplus::DetRatioByRow(), qmcplusplus::simd::dot(), BasisSetBase< T >::evaluateForPtclMove(), AGPDeterminant::GeminalBasis, AGPDeterminant::LambdaUP, AGPDeterminant::Ndown, AGPDeterminant::Nup, WaveFunctionComponent::ORB_PBYP_RATIO, BasisSetBase< T >::Phi, AGPDeterminant::phiT, AGPDeterminant::psiD, AGPDeterminant::psiM, AGPDeterminant::psiU, and WaveFunctionComponent::UpdateMode.

 {
   UpdateMode = ORB_PBYP_RATIO;
   //GeminalBasis->evaluate(P,iat);
   GeminalBasis->evaluateForPtclMove(P, iat); //@@
   //To dune with gemv
   //BLAS::gemv(Lambda.rows(),Lambda.cols(), Lambda.data(), GeminalBasis->y(0), phiT[iat]);
   //const ValueType* restrict y_ptr=GeminalBasis->y(0);
   const BasisSetType::ValueType* restrict y_ptr = GeminalBasis->Phi.data(); //@@
   if (iat < Nup)
   {
     for (int d = 0, jat = Nup; d < Ndown; d++, jat++)
       psiU[d] = simd::dot(y_ptr, phiT[jat], BasisSize);
     //psiU[d]=BLAS::dot(BasisSize,y_ptr,phiT[jat]);
     //unpaired block Ndown x unpaired
     for (int d = Ndown, unpaired = 0; d < Nup; d++, unpaired++)
       //psiU[d] = BLAS::dot(BasisSize,LambdaUP[unpaired],y_ptr);
       psiU[d] = simd::dot(LambdaUP[unpaired], y_ptr, BasisSize);
     //curRatio=DetRatio(psiM, psiU.data(),iat);
     curRatio = DetRatioByRow(psiM, psiU, iat);
   }
   else
   {
     for (int u = 0; u < Nup; u++)
       //psiD[u]=BLAS::dot(BasisSize,y_ptr,phiT[u]);
       psiD[u] = simd::dot(y_ptr, phiT[u], BasisSize);
     //curRatio=DetRatioTranspose(psiM, psiD.data(),iat-Nup);
     curRatio = DetRatioByColumn(psiM, psiD, iat - Nup);
   }
   return curRatio;
 }

◆ ratioDown()

void ratioDown	(	ParticleSet &	P,
		int	iat
	)

Definition at line 302 of file AGPDeterminant.cpp.

References AGPDeterminant::BasisSize, copy(), AGPDeterminant::curRatio, BasisSetBase< T >::d2Phi, AGPDeterminant::d2psiD, AGPDeterminant::d2psiDv, AGPDeterminant::d2psiU, AGPDeterminant::d2psiUv, AGPDeterminant::d2Y, qmcplusplus::DetRatioByColumn(), qmcplusplus::simd::dot(), BasisSetBase< T >::dPhi, AGPDeterminant::dpsiD, AGPDeterminant::dpsiDv, AGPDeterminant::dpsiU, AGPDeterminant::dpsiUv, AGPDeterminant::dY, AGPDeterminant::GeminalBasis, qmcplusplus::InverseUpdateByColumn(), AGPDeterminant::Nup, BasisSetBase< T >::Phi, AGPDeterminant::phiT, AGPDeterminant::psiD, AGPDeterminant::psiM_temp, AGPDeterminant::workV1, and AGPDeterminant::workV2.

 {
   //const ValueType* restrict y_ptr=GeminalBasis->y(0);
   const BasisSetType::ValueType* restrict y_ptr = GeminalBasis->Phi.data(); //@@
   int d                                         = iat - Nup;
   for (int u = 0; u < Nup; u++)
   {
     psiD[u] = simd::dot(y_ptr, phiT[u], BasisSize);
     //psiD[u]=BLAS::dot(BasisSize,y_ptr,phiT[u]);
   }
   //curRatio = DetRatioTranspose(psiM_temp, psiD.data(),d);
   curRatio = DetRatioByColumn(psiM_temp, psiD, d);
   InverseUpdateByColumn(psiM_temp, psiD, workV1, workV2, d, static_cast<ValueType>(curRatio));
   std::copy(dpsiD[d], dpsiD[d] + Nup, dpsiDv.begin());
   std::copy(d2psiD[d], d2psiD[d] + Nup, d2psiDv.begin());
   //const GradType* restrict dy_ptr = GeminalBasis->dy(0);
   //const ValueType* restrict d2y_ptr = GeminalBasis->d2y(0);
   const BasisSetType::GradType* restrict dy_ptr   = GeminalBasis->dPhi.data();  //@@
   const BasisSetType::ValueType* restrict d2y_ptr = GeminalBasis->d2Phi.data(); //@@
   for (int u = 0; u < Nup; u++)
   {
     dpsiD(d, u)  = simd::dot(phiT[u], dy_ptr, BasisSize);
     d2psiD(d, u) = simd::dot(phiT[u], d2y_ptr, BasisSize);
   }
   for (int kat = 0; kat < Nup; kat++)
   {
     dpsiUv[kat]    = dpsiU(kat, d);
     dpsiU(kat, d)  = simd::dot(phiT[iat], dY[kat], BasisSize);
     d2psiUv[kat]   = d2psiU(kat, d);
     d2psiU(kat, d) = simd::dot(phiT[iat], d2Y[kat], BasisSize);
   }
 }

◆ ratioUp()

void ratioUp	(	ParticleSet &	P,
		int	iat
	)

Definition at line 259 of file AGPDeterminant.cpp.

References AGPDeterminant::BasisSize, copy(), AGPDeterminant::curRatio, BasisSetBase< T >::d2Phi, AGPDeterminant::d2psiD, AGPDeterminant::d2psiDv, AGPDeterminant::d2psiU, AGPDeterminant::d2psiUv, AGPDeterminant::d2Y, qmcplusplus::DetRatioByRow(), qmcplusplus::simd::dot(), BasisSetBase< T >::dPhi, AGPDeterminant::dpsiD, AGPDeterminant::dpsiDv, AGPDeterminant::dpsiU, AGPDeterminant::dpsiUv, AGPDeterminant::dY, AGPDeterminant::GeminalBasis, qmcplusplus::InverseUpdateByRow(), AGPDeterminant::LambdaUP, AGPDeterminant::Ndown, AGPDeterminant::NumPtcls, AGPDeterminant::Nup, BasisSetBase< T >::Phi, AGPDeterminant::phiT, AGPDeterminant::psiM_temp, AGPDeterminant::psiU, AGPDeterminant::workV1, and AGPDeterminant::workV2.

 {
   //const ValueType* restrict y_ptr=GeminalBasis->y(0);
   const BasisSetType::ValueType* restrict y_ptr = GeminalBasis->Phi.data(); //@@
   for (int d = 0, jat = Nup; d < Ndown; d++, jat++)
   {
     psiU[d] = simd::dot(y_ptr, phiT[jat], BasisSize);
     //psiU[d]=BLAS::dot(BasisSize,y_ptr,phiT[jat]);
   }
   //unpaired block Ndown x unpaired
   for (int d = Ndown, unpaired = 0; d < Nup; d++, unpaired++)
   {
     psiU[d] = simd::dot(LambdaUP[unpaired], y_ptr, BasisSize);
     //psiU[d] = BLAS::dot(BasisSize,LambdaUP[unpaired],y_ptr);
   }
   //curRatio = DetRatio(psiM_temp, psiU.data(),iat);
   curRatio = DetRatioByRow(psiM_temp, psiU, iat);
   InverseUpdateByRow(psiM_temp, psiU, workV1, workV2, iat, static_cast<ValueType>(curRatio));
   std::copy(dpsiU[iat], dpsiU[iat] + Nup, dpsiUv.begin());
   std::copy(d2psiU[iat], d2psiU[iat] + Nup, d2psiUv.begin());
   //const GradType* restrict  dy_ptr = GeminalBasis->dy(0);
   //const ValueType* restrict d2y_ptr = GeminalBasis->d2y(0);
   const BasisSetType::GradType* restrict dy_ptr   = GeminalBasis->dPhi.data();  //@@
   const BasisSetType::ValueType* restrict d2y_ptr = GeminalBasis->d2Phi.data(); //@@
   for (int d = 0, jat = Nup; d < Ndown; d++, jat++)
   {
     dpsiU(iat, d)  = simd::dot(phiT[jat], dy_ptr, BasisSize);
     d2psiU(iat, d) = simd::dot(phiT[jat], d2y_ptr, BasisSize);
   }
   for (int d = Ndown, unpaired = 0; d < Nup; d++, unpaired++)
   {
     dpsiU(iat, d)  = simd::dot(LambdaUP[unpaired], dy_ptr, BasisSize);
     d2psiU(iat, d) = simd::dot(LambdaUP[unpaired], d2y_ptr, BasisSize);
   }
   for (int jat = Nup, d = 0; jat < NumPtcls; jat++, d++)
   {
     dpsiDv[d]      = dpsiD(d, iat);
     dpsiD(d, iat)  = simd::dot(phiT[iat], dY[jat], BasisSize);
     d2psiDv[d]     = d2psiD(d, iat);
     d2psiD(d, iat) = simd::dot(phiT[iat], d2Y[jat], BasisSize);
   }
 }

◆ 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 157 of file AGPDeterminant.cpp.

References PooledMemory< T_scalar, Alloc >::add(), Matrix< T, Alloc >::begin(), AGPDeterminant::d2psiD, AGPDeterminant::d2psiU, AGPDeterminant::d2Y, Matrix< T, Alloc >::end(), Vector< T, Alloc >::first_address(), AGPDeterminant::FirstAddressOfdVD, AGPDeterminant::FirstAddressOfdVU, AGPDeterminant::FirstAddressOfdY, AGPDeterminant::FirstAddressOfG, Vector< T, Alloc >::last_address(), AGPDeterminant::LastAddressOfdVD, AGPDeterminant::LastAddressOfdVU, AGPDeterminant::LastAddressOfdY, AGPDeterminant::LastAddressOfG, WaveFunctionComponent::log_value_, AGPDeterminant::myL, AGPDeterminant::phiT, and AGPDeterminant::psiM.

 {
   //add the data: determinant, inverse, gradient and laplacians
   //buf.add(CurrentDet);
   buf.add(log_value_);
   buf.add(psiM.begin(), psiM.end());
   buf.add(phiT.begin(), phiT.end());
   buf.add(d2psiU.begin(), d2psiU.end());
   buf.add(d2psiD.begin(), d2psiD.end());
   buf.add(FirstAddressOfdVU, LastAddressOfdVU);
   buf.add(FirstAddressOfdVD, LastAddressOfdVD);
   buf.add(d2Y.begin(), d2Y.end());
   buf.add(FirstAddressOfdY, LastAddressOfdY);
   buf.add(FirstAddressOfG, LastAddressOfG);
   buf.add(myL.first_address(), myL.last_address());
   //buf.add(myL.begin(), myL.end());
 }

◆ resize()

void resize	(	int	nup,
		int	ndown
	)

reset the size: with the number of particles and number of orbtials

Definition at line 27 of file AGPDeterminant.cpp.

References qmcplusplus::app_log(), AGPDeterminant::BasisSize, AGPDeterminant::d2psiD, AGPDeterminant::d2psiDv, AGPDeterminant::d2psiU, AGPDeterminant::d2psiUv, AGPDeterminant::d2Y, QMCTraits::DIM, AGPDeterminant::dpsiD, AGPDeterminant::dpsiDv, AGPDeterminant::dpsiU, AGPDeterminant::dpsiUv, AGPDeterminant::dY, AGPDeterminant::FirstAddressOfdVD, AGPDeterminant::FirstAddressOfdVU, AGPDeterminant::FirstAddressOfdY, AGPDeterminant::FirstAddressOfG, AGPDeterminant::GeminalBasis, BasisSetBase< T >::getBasisSetSize(), AGPDeterminant::Lambda, AGPDeterminant::LambdaUP, AGPDeterminant::LastAddressOfdVD, AGPDeterminant::LastAddressOfdVU, AGPDeterminant::LastAddressOfdY, AGPDeterminant::LastAddressOfG, AGPDeterminant::myG, AGPDeterminant::myG_temp, AGPDeterminant::myL, AGPDeterminant::myL_temp, AGPDeterminant::Ndown, AGPDeterminant::NumPtcls, AGPDeterminant::Nup, AGPDeterminant::phiT, AGPDeterminant::phiTv, AGPDeterminant::Pivot, AGPDeterminant::psiD, AGPDeterminant::psiM, AGPDeterminant::psiM_temp, AGPDeterminant::psiU, Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), and AGPDeterminant::WorkSpace.

 {
   BasisSize = GeminalBasis->getBasisSetSize(); //BasisSize=GeminalBasis->size();
   app_log() << "  AGPDetermiant::resize checking size nup, ndown, basis " << nup << " " << ndown << " " << BasisSize
             << std::endl;
   if (NumPtcls == 0) //use Numptcls to ensure resizing only once
   {
     Lambda.resize(BasisSize, BasisSize);
     if (nup > ndown)
       LambdaUP.resize(nup - ndown, BasisSize);
     Nup      = nup;
     Ndown    = ndown;
     NumPtcls = nup + ndown;
     psiM.resize(nup, nup);
     psiM_temp.resize(nup, nup);
     psiU.resize(nup);
     psiD.resize(ndown);
     phiT.resize(NumPtcls, BasisSize);
     phiTv.resize(BasisSize);
     WorkSpace.resize(nup);
     Pivot.resize(nup);
     dY.resize(NumPtcls, BasisSize);
     d2Y.resize(NumPtcls, BasisSize);
     dpsiU.resize(Nup, Nup);
     dpsiD.resize(Ndown, Nup);
     d2psiU.resize(Nup, Nup);
     d2psiD.resize(Ndown, Nup);
     dpsiUv.resize(Nup);
     d2psiUv.resize(Nup);
     dpsiDv.resize(Nup);
     d2psiDv.resize(Nup);
     FirstAddressOfdVU = &(dpsiU(0, 0)[0]);
     LastAddressOfdVU  = FirstAddressOfdVU + DIM * Nup * Nup;
     FirstAddressOfdVD = &(dpsiD(0, 0)[0]);
     LastAddressOfdVD  = FirstAddressOfdVD + DIM * Ndown * Nup;
     FirstAddressOfdY  = &(dY(0, 0)[0]);
     LastAddressOfdY   = FirstAddressOfdY + DIM * NumPtcls * BasisSize;
     myG.resize(NumPtcls);
     myL.resize(NumPtcls);
     myG_temp.resize(NumPtcls);
     myL_temp.resize(NumPtcls);
     FirstAddressOfG = &myG[0][0];
     LastAddressOfG  = FirstAddressOfG + DIM * NumPtcls;
   }
 }

◆ resizeByWalkers()

void resizeByWalkers ( int nwalkers )

◆ restore()

void restore ( int iat )

overridevirtual

move was rejected.

copy the real container to the temporary to move on

Implements WaveFunctionComponent.

Definition at line 366 of file AGPDeterminant.cpp.

References copy(), AGPDeterminant::curRatio, AGPDeterminant::d2psiD, AGPDeterminant::d2psiDv, AGPDeterminant::d2psiU, AGPDeterminant::d2psiUv, AGPDeterminant::dpsiD, AGPDeterminant::dpsiDv, AGPDeterminant::dpsiU, AGPDeterminant::dpsiUv, AGPDeterminant::Ndown, AGPDeterminant::Nup, WaveFunctionComponent::ORB_PBYP_RATIO, AGPDeterminant::phiT, AGPDeterminant::phiTv, AGPDeterminant::psiM, AGPDeterminant::psiM_temp, and WaveFunctionComponent::UpdateMode.

 {
   if (UpdateMode != ORB_PBYP_RATIO)
   {
     std::copy(phiTv.begin(), phiTv.end(), phiT[iat]);
     psiM_temp = psiM;
     if (iat < Nup)
     {
       std::copy(dpsiUv.begin(), dpsiUv.end(), dpsiU[iat]);
       std::copy(d2psiUv.begin(), d2psiUv.end(), d2psiU[iat]);
       for (int d = 0; d < Ndown; d++)
       {
         dpsiD(d, iat)  = dpsiDv[d];
         d2psiD(d, iat) = d2psiDv[d];
       }
     }
     else
     {
       int d = iat - Nup;
       std::copy(dpsiDv.begin(), dpsiDv.end(), dpsiD[d]);
       std::copy(d2psiDv.begin(), d2psiDv.end(), d2psiD[d]);
       for (int kat = 0; kat < Nup; kat++)
       {
         dpsiU(kat, d)  = dpsiUv[kat];
         d2psiU(kat, d) = d2psiUv[kat];
       }
     }
   }
   curRatio = 1.0;
 }

◆ updateBuffer()

AGPDeterminant::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 175 of file AGPDeterminant.cpp.

References Matrix< T, Alloc >::begin(), AGPDeterminant::d2psiD, AGPDeterminant::d2psiU, AGPDeterminant::d2Y, Matrix< T, Alloc >::end(), AGPDeterminant::evaluateLogAndStore(), Vector< T, Alloc >::first_address(), AGPDeterminant::FirstAddressOfdVD, AGPDeterminant::FirstAddressOfdVU, AGPDeterminant::FirstAddressOfdY, AGPDeterminant::FirstAddressOfG, ParticleSet::G, ParticleSet::L, Vector< T, Alloc >::last_address(), AGPDeterminant::LastAddressOfdVD, AGPDeterminant::LastAddressOfdVU, AGPDeterminant::LastAddressOfdY, AGPDeterminant::LastAddressOfG, WaveFunctionComponent::log_value_, AGPDeterminant::myG, AGPDeterminant::myL, AGPDeterminant::phiT, AGPDeterminant::psiM, and PooledMemory< T_scalar, Alloc >::put().

 {
   evaluateLogAndStore(P);
   P.G += myG;
   P.L += myL;
   //if(UseBuffer)
   {
     //buf.put(CurrentDet);
     buf.put(log_value_);
     buf.put(psiM.begin(), psiM.end());
     buf.put(phiT.begin(), phiT.end());
     buf.put(d2psiU.begin(), d2psiU.end());
     buf.put(d2psiD.begin(), d2psiD.end());
     buf.put(FirstAddressOfdVU, LastAddressOfdVU);
     buf.put(FirstAddressOfdVD, LastAddressOfdVD);
     buf.put(d2Y.begin(), d2Y.end());
     buf.put(FirstAddressOfdY, LastAddressOfdY);
     buf.put(FirstAddressOfG, LastAddressOfG);
     buf.put(myL.first_address(), myL.last_address());
     //buf.put(myL.begin(), myL.end());
   }
   return log_value_;
   //return CurrentDet;
 }

Member Data Documentation

◆ BasisSize

int BasisSize

size of the basis set

Definition at line 109 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratio(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), and AGPDeterminant::resize().

◆ cumRatio

RealType cumRatio

cummulate ratio for particle-by-particle update

Definition at line 162 of file AGPDeterminant.h.

◆ curRatio

PsiValue curRatio

current ratio

Definition at line 160 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::ratio(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), and AGPDeterminant::restore().

◆ d2psiD

ValueMatrix d2psiD

Definition at line 143 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::registerData(), AGPDeterminant::resize(), AGPDeterminant::restore(), and AGPDeterminant::updateBuffer().

◆ d2psiDv

ValueVector d2psiDv

Definition at line 154 of file AGPDeterminant.h.

Referenced by AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ d2psiU

ValueMatrix d2psiU

temporary determinant-related matrix for laplacians

Definition at line 143 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::registerData(), AGPDeterminant::resize(), AGPDeterminant::restore(), and AGPDeterminant::updateBuffer().

◆ d2psiUv

ValueVector d2psiUv

Definition at line 154 of file AGPDeterminant.h.

Referenced by AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ d2Y

ValueMatrix d2Y

store laplacians

Definition at line 139 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::copyFromBuffer(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ dpsiD

GradMatrix dpsiD

Definition at line 141 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ dpsiDv

GradVector dpsiDv

Definition at line 153 of file AGPDeterminant.h.

Referenced by AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ dpsiU

GradMatrix dpsiU

temporary determinant-related matrix for gradients

Definition at line 141 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ dpsiUv

GradVector dpsiUv

Definition at line 153 of file AGPDeterminant.h.

Referenced by AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ dY

GradMatrix dY

store gradients

Definition at line 137 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), and AGPDeterminant::resize().

◆ FirstAddressOfdVD

BasisSetType::ValueType* FirstAddressOfdVD

address of dpsiD[0][0]

Definition at line 168 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ FirstAddressOfdVU

BasisSetType::ValueType* FirstAddressOfdVU

address of dpsiU[0][0]

Definition at line 164 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ FirstAddressOfdY

BasisSetType::ValueType* FirstAddressOfdY

address of dY[0][0]

Definition at line 176 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ FirstAddressOfG

ParticleSet::SingleParticleValue* FirstAddressOfG

address of myG[0][0]

Definition at line 172 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ GeminalBasis

BasisSetType* GeminalBasis

Definition at line 38 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::makeClone(), AGPDeterminant::ratio(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), and AGPDeterminant::resize().

◆ Lambda

ValueMatrix Lambda

coefficient of the up/down block

Definition at line 118 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::makeClone(), and AGPDeterminant::resize().

◆ LambdaUP

ValueMatrix LambdaUP

coefficient of the major block

Definition at line 121 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::makeClone(), AGPDeterminant::ratio(), AGPDeterminant::ratioUp(), and AGPDeterminant::resize().

◆ LastAddressOfdVD

BasisSetType::ValueType* LastAddressOfdVD

address of FirstAddressOfdVD+OHMMS_DIM*Ndown*Nup

Definition at line 170 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ LastAddressOfdVU

BasisSetType::ValueType* LastAddressOfdVU

address of FirstAddressOfdVU+OHMMS_DIM*Nup*Nup

Definition at line 166 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ LastAddressOfdY

BasisSetType::ValueType* LastAddressOfdY

address of FirstAddressOfdY+NumPtcls*BasisSize

Definition at line 178 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ LastAddressOfG

ParticleSet::SingleParticleValue* LastAddressOfG

address of FirstAddressOfG+OHMMS_DIM*NumPtcls

Definition at line 174 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ myG

ParticleSet::ParticleGradient myG

Definition at line 180 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::evaluateLog(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ myG_temp

ParticleSet::ParticleGradient myG_temp

Definition at line 180 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), and AGPDeterminant::resize().

◆ myL

ParticleSet::ParticleLaplacian myL

Definition at line 181 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::copyFromBuffer(), AGPDeterminant::evaluateLog(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::registerData(), AGPDeterminant::resize(), and AGPDeterminant::updateBuffer().

◆ myL_temp

ParticleSet::ParticleLaplacian myL_temp

Definition at line 181 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), and AGPDeterminant::resize().

◆ Ndown

int Ndown

number of minor spins

Definition at line 107 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::makeClone(), AGPDeterminant::ratio(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ NumPtcls

int NumPtcls

Total number of particles.

Definition at line 103 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratioUp(), and AGPDeterminant::resize().

◆ Nup

int Nup

number of major spins

Definition at line 105 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::makeClone(), AGPDeterminant::ratio(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ phiT

ValueMatrix phiT

Transient data for gradient and laplacian evaluation.

$phiD(j,k) = \sum_{j^{'}} \lambda_{j^{'},j} \phi_k(r_j)$ j runs over the particle index index

Definition at line 132 of file AGPDeterminant.h.

Referenced by AGPDeterminant::copyFromBuffer(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratio(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::registerData(), AGPDeterminant::resize(), AGPDeterminant::restore(), and AGPDeterminant::updateBuffer().

◆ phiTv

ValueVector phiTv

value of single-particle orbital for particle-by-particle update

temporary vector for a particle-by-particle move

phiTv = Lambda Y(iat)

Definition at line 150 of file AGPDeterminant.h.

Referenced by AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ Pivot

IndexVector Pivot

Definition at line 157 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), and AGPDeterminant::resize().

◆ psiD

Vector<ValueType> psiD

Definition at line 152 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::ratio(), AGPDeterminant::ratioDown(), and AGPDeterminant::resize().

◆ psiM

Matrix<ValueType> psiM

psiM(j,i) $= \psi_j({\bf r}_i)$

Definition at line 124 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::copyFromBuffer(), AGPDeterminant::evaluateLogAndStore(), AGPDeterminant::ratio(), AGPDeterminant::registerData(), AGPDeterminant::resize(), AGPDeterminant::restore(), and AGPDeterminant::updateBuffer().

◆ psiM_temp

Matrix<ValueType> psiM_temp

Definition at line 124 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::copyFromBuffer(), AGPDeterminant::ratioDown(), AGPDeterminant::ratioUp(), AGPDeterminant::resize(), and AGPDeterminant::restore().

◆ psiMinv

ValueMatrix psiMinv

temporary container for testing

Definition at line 135 of file AGPDeterminant.h.

◆ psiU

ValueVector psiU

Definition at line 151 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::ratio(), AGPDeterminant::ratioUp(), and AGPDeterminant::resize().

◆ WorkingIndex

int WorkingIndex

index of the particle (or row)

Definition at line 112 of file AGPDeterminant.h.

◆ WorkSpace

ValueVector WorkSpace

Definition at line 156 of file AGPDeterminant.h.

Referenced by AGPDeterminant::evaluateLogAndStore(), and AGPDeterminant::resize().

◆ workV1

Vector<ValueType> workV1

Definition at line 155 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::ratioDown(), and AGPDeterminant::ratioUp().

◆ workV2

Vector<ValueType> workV2

Definition at line 155 of file AGPDeterminant.h.

Referenced by AGPDeterminant::acceptMove(), AGPDeterminant::ratioDown(), and AGPDeterminant::ratioUp().

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

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

Public Types

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ BasisSetType

◆ GradMatrix

◆ GradVector

◆ IndexVector

◆ ValueMatrix

◆ ValueVector

Constructor & Destructor Documentation

◆ AGPDeterminant()

◆ ~AGPDeterminant()

Member Function Documentation

◆ acceptMove()

◆ copyFromBuffer()

◆ evaluateDerivatives()

◆ evaluateLog()

◆ evaluateLogAndStore()

◆ getClassName()

◆ makeClone()

◆ ratio()

◆ ratioDown()

◆ ratioUp()

◆ registerData()

◆ resize()

◆ resizeByWalkers()

◆ restore()

◆ updateBuffer()

Member Data Documentation

◆ BasisSize

◆ cumRatio

◆ curRatio

◆ d2psiD

◆ d2psiDv

◆ d2psiU

◆ d2psiUv

◆ d2Y

◆ dpsiD

◆ dpsiDv

◆ dpsiU

◆ dpsiUv

◆ dY

◆ FirstAddressOfdVD

◆ FirstAddressOfdVU

◆ FirstAddressOfdY

◆ FirstAddressOfG

◆ GeminalBasis

◆ Lambda

◆ LambdaUP

◆ LastAddressOfdVD

◆ LastAddressOfdVU

◆ LastAddressOfdY

◆ LastAddressOfG

◆ myG

◆ myG_temp

◆ myL

◆ myL_temp

◆ Ndown

◆ NumPtcls

◆ Nup

◆ phiT

◆ phiTv

◆ Pivot

◆ psiD

◆ psiM

◆ psiM_temp

◆ psiMinv

◆ psiU

◆ WorkingIndex

◆ WorkSpace

◆ workV1

◆ workV2