Inheritance diagram for kSpaceJastrow:

Collaboration diagram for kSpaceJastrow:

Public Types
enum	SymmetryType { CRYSTAL, ISOTROPIC, NOSYMM }

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
	kSpaceJastrow (const ParticleSet &ions, ParticleSet &elecs, SymmetryType oneBodySymm, RealType oneBodyCutoff, std::string onebodyid, bool oneBodySpin, SymmetryType twoBodySymm, RealType twoBodyCutoff, std::string twobodyid, bool twoBodySpin)

	kSpaceJastrow (const ParticleSet &ions)
	constructor to initialize Ions More...

void	setCoefficients (std::vector< RealType > &oneBodyCoefs, std::vector< RealType > &twoBodyCoefs)

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

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

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

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

void	checkInVariablesExclusive (opt_variables_type &active) final
	check in variational parameters to the global list of parameters used by the optimizer. More...

void	resetParametersExclusive (const opt_variables_type &active) final
	reset the parameters during optimizations. More...

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

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

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

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

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

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

void	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...

bool	put (xmlNodePtr cur)
	process input file More...

void	printOneBody (std::ostream &os)
	output jastrow coefficients More...

void	printTwoBody (std::ostream &os)

bool	operator() (PosType G1, PosType G2)

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

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

void	evaluateRatiosAlltoOne (ParticleSet &P, std::vector< ValueType > &ratios) override
	evaluate the ratio More...

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

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

virtual	~WaveFunctionComponent ()
	default destructor More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual void	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	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 Member Functions inherited from OptimizableObject
	OptimizableObject (const std::string &name)

const std::string &	getName () const

bool	isOptimized () const

virtual void	reportStatus (std::ostream &os)
	print the state, e.g., optimizables More...

void	setOptimization (bool state)

virtual void	writeVariationalParameters (hdf_archive &hout)
	Write the variational parameters for this object to the VP HDF file. More...

virtual void	readVariationalParameters (hdf_archive &hin)
	Read the variational parameters for this object from the VP HDF file. More...

Private Types
using	ComplexType = std::complex< RealType >

Private Member Functions
void	setupGvecs (RealType kcut, std::vector< PosType > &gvecs, bool useStructFact)

void	setupCoefs ()

template<typename T >
void	sortGvecs (std::vector< PosType > &gvecs, std::vector< kSpaceCoef< T >> &coefs, SymmetryType symm)

bool	Equivalent (PosType G1, PosType G2)

void	StructureFactor (PosType G, std::vector< ComplexType > &rho_G)

void	copyFrom (const kSpaceJastrow &old)

Private Attributes
RealType	CellVolume

RealType	NormConstant

int	num_elecs

int	NumSpins

int	NumIons

int	NumIonSpecies

std::vector< PosType >	OneBodyGvecs

std::vector< PosType >	TwoBodyGvecs

std::vector< kSpaceCoef< ComplexType > >	OneBodySymmCoefs

std::vector< kSpaceCoef< RealType > >	TwoBodySymmCoefs

std::vector< ComplexType >	OneBodyCoefs

std::vector< RealType >	TwoBodyCoefs

SymmetryType	OneBodySymmType

SymmetryType	TwoBodySymmType

std::vector< ComplexType >	Ion_rhoG

std::vector< ComplexType >	OneBody_rhoG

std::vector< ComplexType >	TwoBody_rhoG

std::vector< RealType >	OneBodyPhase

std::vector< RealType >	TwoBodyPhase

std::vector< ComplexType >	OneBody_e2iGr

std::vector< ComplexType >	TwoBody_e2iGr_new

std::vector< ComplexType >	TwoBody_e2iGr_old

Matrix< ComplexType >	Delta_e2iGr

const ParticleSet &	Ions

std::string	OneBodyID

std::string	TwoBodyID

double	Prefactor

std::vector< int >	TwoBodyVarMap

std::vector< int >	OneBodyVarMap

Additional Inherited Members
Public Attributes inherited from WaveFunctionComponent
int	UpdateMode
	current update mode More...

opt_variables_type	myVars
	list of variables this WaveFunctionComponent handles More...

size_t	Bytes_in_WFBuffer
	Bytes in WFBuffer. More...

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

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

Detailed Description

Definition at line 68 of file kSpaceJastrow.h.

Member Typedef Documentation

◆ ComplexType

using ComplexType = std::complex<RealType>

private

Definition at line 79 of file kSpaceJastrow.h.

Member Enumeration Documentation

◆ SymmetryType

enum SymmetryType

Enumerator
CRYSTAL
ISOTROPIC
NOSYMM

Definition at line 71 of file kSpaceJastrow.h.

   {
     CRYSTAL,
     ISOTROPIC,
     NOSYMM
   } SymmetryType;

Constructor & Destructor Documentation

◆ kSpaceJastrow() [1/2]

kSpaceJastrow	(	const ParticleSet &	ions,
		ParticleSet &	elecs,
		SymmetryType	oneBodySymm,
		RealType	oneBodyCutoff,
		std::string	onebodyid,
		bool	oneBodySpin,
		SymmetryType	twoBodySymm,
		RealType	twoBodyCutoff,
		std::string	twobodyid,
		bool	twoBodySpin
	)

Definition at line 230 of file kSpaceJastrow.cpp.

References qmcplusplus::app_log(), qmcplusplus::cos(), kSpaceJastrow::Delta_e2iGr, qmcplusplus::dot(), ParticleSet::getLattice(), ParticleSet::getTotalNum(), ParticleSet::GroupID, VariableSet::insert(), kSpaceJastrow::Ion_rhoG, optimize::LOGLINEAR_P, WaveFunctionComponent::myVars, kSpaceJastrow::num_elecs, kSpaceJastrow::NumIonSpecies, kSpaceJastrow::OneBody_e2iGr, kSpaceJastrow::OneBody_rhoG, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodyID, kSpaceJastrow::OneBodyPhase, kSpaceJastrow::OneBodySymmCoefs, kSpaceJastrow::Prefactor, ParticleSet::R, Matrix< T, Alloc >::resize(), kSpaceJastrow::setupGvecs(), qmcplusplus::sin(), kSpaceJastrow::sortGvecs(), kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_e2iGr_old, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodyGvecs, kSpaceJastrow::TwoBodyID, kSpaceJastrow::TwoBodyPhase, and kSpaceJastrow::TwoBodySymmCoefs.

     : WaveFunctionComponent(elecs.getName()),
       OptimizableObject("kspace_" + elecs.getName()),
       Ions(ions),
       OneBodyID(onebodyid),
       TwoBodyID(twobodyid)
 {
   Prefactor     = 1.0 / elecs.getLattice().Volume;
   NumIonSpecies = 0;
   num_elecs     = elecs.getTotalNum();
   for (int iat = 0; iat < ions.getTotalNum(); iat++)
     NumIonSpecies = std::max(NumIonSpecies, ions.GroupID[iat] + 1);
   if (oneBodyCutoff > 0.0)
   {
     setupGvecs(oneBodyCutoff, OneBodyGvecs, true);
     sortGvecs(OneBodyGvecs, OneBodySymmCoefs, oneBodySymm);
     for (int i = 0; i < OneBodySymmCoefs.size(); i++)
     {
       std::stringstream name_real, name_imag;
       name_real << OneBodyID << "_" << 2 * i;
       name_imag << OneBodyID << "_" << 2 * i + 1;
       myVars.insert(name_real.str(), OneBodySymmCoefs[i].cG.real(), true, optimize::LOGLINEAR_P);
       myVars.insert(name_imag.str(), OneBodySymmCoefs[i].cG.imag(), true, optimize::LOGLINEAR_P);
       //VarMap[name_real.str()] = &(OneBodySymmCoefs[i].cG.real());
       //VarMap[name_imag.str()] = &(OneBodySymmCoefs[i].cG.imag());
     }
   }
   if (twoBodyCutoff > 0.0)
   {
     setupGvecs(twoBodyCutoff, TwoBodyGvecs, false);
     sortGvecs(TwoBodyGvecs, TwoBodySymmCoefs, twoBodySymm);
     for (int i = 0; i < TwoBodySymmCoefs.size(); i++)
     {
       std::stringstream name;
       name << TwoBodyID << "_" << i;
       myVars.insert(name.str(), TwoBodySymmCoefs[i].cG, true, optimize::LOGLINEAR_P);
       //VarMap[name.str()] = &(TwoBodySymmCoefs[i].cG);
     }
   }
   if (oneBodySpin)
     app_log() << "One-body k-space Jastrow is spin-dependent.\n";
   if (twoBodySpin)
     app_log() << "Two-body k-space Jastrow is spin-dependent.\n";
   // Now resize all buffers
   int nOne = OneBodyGvecs.size();
   OneBodyCoefs.resize(nOne);
   OneBody_rhoG.resize(nOne);
   Ion_rhoG.resize(nOne);
   OneBodyPhase.resize(nOne);
   OneBody_e2iGr.resize(nOne);
   int nTwo   = TwoBodyGvecs.size();
   int nelecs = elecs.getTotalNum();
   TwoBodyCoefs.resize(nTwo);
   TwoBody_rhoG.resize(nTwo);
   TwoBodyPhase.resize(nTwo);
   TwoBody_e2iGr_new.resize(nTwo);
   TwoBody_e2iGr_old.resize(nTwo);
   Delta_e2iGr.resize(nelecs, nTwo);
   for (int iat = 0; iat < nelecs; iat++)
     for (int i = 0; i < nTwo; i++)
       Delta_e2iGr(iat, i) = ComplexType();
   // Set Ion_rhoG
   for (int i = 0; i < OneBodyGvecs.size(); i++)
   {
     Ion_rhoG[0] = ComplexType();
     for (int iat = 0; iat < ions.getTotalNum(); iat++)
     {
       RealType phase = dot(OneBodyGvecs[i], ions.R[iat]);
       Ion_rhoG[i] += ComplexType(std::cos(phase), std::sin(phase));
     }
   }
 }

◆ kSpaceJastrow() [2/2]

kSpaceJastrow ( const ParticleSet & ions )

constructor to initialize Ions

Definition at line 779 of file kSpaceJastrow.cpp.

780 : WaveFunctionComponent(ions.getName()), OptimizableObject("kspace_" + ions.getName()), Ions(ions)

781 {}

qmcplusplus::kSpaceJastrow::Ions

const ParticleSet & Ions

Definition: kSpaceJastrow.h:137

qmcplusplus::OptimizableObject::OptimizableObject

OptimizableObject(const std::string &name)

Definition: OptimizableObject.h:29

qmcplusplus::WaveFunctionComponent::WaveFunctionComponent

WaveFunctionComponent(const std::string &obj_name="")

default constructor

Definition: WaveFunctionComponent.cpp:25

Member Function Documentation

◆ acceptMove()

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

overridevirtual

a move for iat-th particle is accepted.

Update the current content.

Parameters

P	target ParticleSet
iat	index of the particle whose new position was proposed
safe_to_delay	if true, delayed accept is safe.

Implements WaveFunctionComponent.

Definition at line 622 of file kSpaceJastrow.cpp.

References kSpaceJastrow::Delta_e2iGr, kSpaceJastrow::TwoBody_e2iGr_new, and kSpaceJastrow::TwoBody_rhoG.

 {
   for (int i = 0; i < TwoBody_e2iGr_new.size(); i++)
     TwoBody_rhoG[i] += Delta_e2iGr(iat, i);
   //TwoBody_e2iGr_new[i] - TwoBody_e2iGr_old[i];
   // copy(eikr_new.data(),eikr_new.data()+MaxK,eikr[iat]);
   // U += offU;
   // dU += offdU;
   // d2U += offd2U;
 }

◆ checkInVariablesExclusive()

void checkInVariablesExclusive ( opt_variables_type & active )

finalvirtual

check in variational parameters to the global list of parameters used by the optimizer.

Parameters

active a super set of optimizable variables

The existing checkInVariables implementation in WFC/SPO/.. are inclusive and it calls checkInVariables of its members class A: public SPOSet {} class B: public WFC { A objA; checkInVariables() { objA.checkInVariables(); } };

With OptimizableObject, class A: public OptimizableObject {} class B: public OptimizableObject { A objA; checkInVariablesExclusive() { // should not call objA.checkInVariablesExclusive() if objA has been extracted; } }; A vector of OptimizableObject, will be created by calling extractOptimizableObjects(). All the checkInVariablesExclusive() will be called through this vector and thus checkInVariablesExclusive implementation should only handle non-OptimizableObject members.

Implements OptimizableObject.

Definition at line 675 of file kSpaceJastrow.cpp.

References VariableSet::insertFrom(), WaveFunctionComponent::myVars, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodySymmCoefs, kSpaceJastrow::OneBodyVarMap, kSpaceJastrow::TwoBodyGvecs, kSpaceJastrow::TwoBodySymmCoefs, and kSpaceJastrow::TwoBodyVarMap.

 {
   active.insertFrom(myVars);
   int nOne = OneBodyGvecs.size();
   int obi  = 0;
   if (nOne)
   {
     OneBodyVarMap.resize(nOne);
     for (int i = 0; i < nOne; i++)
     {
       //two coeffs for each of these points, imaginary coefficients.
       OneBodyVarMap[i] = obi;
       if (i == OneBodySymmCoefs[obi / 2].lastIndex)
         obi += 2;
     }
   }
   int nTwo = TwoBodyGvecs.size();
   TwoBodyVarMap.resize(nTwo);
   int tbi = 0;
   for (int i = 0; i < nTwo; i++)
   {
     //one coeff for each of these points, real coefficients.
     TwoBodyVarMap[i] = obi + tbi;
     if (i == TwoBodySymmCoefs[tbi].lastIndex)
       tbi += 1;
   }
 }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type & active )

overridevirtual

check out variational optimizable variables

Parameters

active a super set of optimizable variables

Reimplemented from WaveFunctionComponent.

Definition at line 703 of file kSpaceJastrow.cpp.

References VariableSet::getIndex(), and WaveFunctionComponent::myVars.

Referenced by RPAJastrow::checkOutVariables().

703 { myVars.getIndex(active); }

qmcplusplus::WaveFunctionComponent::myVars

opt_variables_type myVars

list of variables this WaveFunctionComponent handles

Definition: WaveFunctionComponent.h:90

optimize::VariableSet::getIndex

int getIndex(const std::string &vname) const

return the Index vaule for the named parameter

Definition: VariableSet.cpp:177

◆ copyFrom()

void copyFrom ( const kSpaceJastrow & old )

private

Definition at line 783 of file kSpaceJastrow.cpp.

 {
   CellVolume        = old.CellVolume;
   NormConstant      = old.NormConstant;
   num_elecs         = old.num_elecs;
   NumSpins          = old.NumSpins;
   NumIons           = old.NumIons;
   NumIonSpecies     = old.NumIonSpecies;
   OneBodyGvecs      = old.OneBodyGvecs;
   TwoBodyGvecs      = old.TwoBodyGvecs;
   OneBodySymmCoefs  = old.OneBodySymmCoefs;
   TwoBodySymmCoefs  = old.TwoBodySymmCoefs;
   OneBodyCoefs      = old.OneBodyCoefs;
   TwoBodyCoefs      = old.TwoBodyCoefs;
   OneBodySymmType   = old.OneBodySymmType;
   TwoBodySymmType   = old.TwoBodySymmType;
   Ion_rhoG          = old.Ion_rhoG;
   OneBody_rhoG      = old.OneBody_rhoG;
   TwoBody_rhoG      = old.TwoBody_rhoG;
   OneBodyPhase      = old.OneBodyPhase;
   TwoBodyPhase      = old.TwoBodyPhase;
   OneBody_e2iGr     = old.OneBody_e2iGr;
   TwoBody_e2iGr_new = old.TwoBody_e2iGr_new;
   TwoBody_e2iGr_old = old.TwoBody_e2iGr_old;
   Delta_e2iGr       = old.Delta_e2iGr;
   OneBodyID         = old.OneBodyID;
   TwoBodyID         = old.TwoBodyID;
   //copy the variable map
   myVars        = old.myVars;
   TwoBodyVarMap = old.TwoBodyVarMap;
   OneBodyVarMap = old.OneBodyVarMap;
   Prefactor     = old.Prefactor;
   //for (int i=0; i<OneBodySymmCoefs.size(); i++) {
   //  std::stringstream name_real, name_imag;
   //  name_real << OneBodyID << "_" << 2*i;
   //  name_imag << OneBodyID << "_" << 2*i+1;
   //  VarMap[name_real.str()] = &(OneBodySymmCoefs[i].cG.real());
   //  VarMap[name_imag.str()] = &(OneBodySymmCoefs[i].cG.imag());
   //}
   //for (int i=0; i<TwoBodySymmCoefs.size(); i++) {
   //  std::stringstream name;
   //  name << TwoBodyID << "_" << i;
   //  VarMap[name.str()] = &(TwoBodySymmCoefs[i].cG);
   //}
 }

◆ 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 661 of file kSpaceJastrow.cpp.

References qmcplusplus::dot(), eval_e2iphi(), kSpaceJastrow::num_elecs, ParticleSet::R, kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodyGvecs, and kSpaceJastrow::TwoBodyPhase.

 {
   for (int i = 0; i < TwoBodyCoefs.size(); i++)
     TwoBody_rhoG[i] = ComplexType();
   for (int iat = 0; iat < num_elecs; iat++)
   {
     for (int i = 0; i < TwoBodyCoefs.size(); i++)
       TwoBodyPhase[i] = dot(TwoBodyGvecs[i], P.R[iat]);
     eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
     for (int i = 0; i < TwoBodyCoefs.size(); i++)
       TwoBody_rhoG[i] += TwoBody_e2iGr_new[i];
   }
 }

◆ Equivalent()

bool Equivalent	(	PosType	G1,
		PosType	G2
	)

private

Definition at line 145 of file kSpaceJastrow.cpp.

References qmcplusplus::abs(), qmcplusplus::conj(), qmcplusplus::dot(), qmcplusplus::Units::charge::e, kSpaceJastrow::NumIonSpecies, and kSpaceJastrow::StructureFactor().

Referenced by kSpaceJastrow::sortGvecs().

 {
   return (!(*this)(G1, G2) && !(*this)(G2, G1));
   if (std::abs(dot(G1, G1) - dot(G2, G2)) > 1.0e-8)
     return false;
   std::vector<ComplexType> rho_G1(NumIonSpecies), rho_G2(NumIonSpecies);
   StructureFactor(G1, rho_G1);
   StructureFactor(G2, rho_G2);
   for (int j = 0; j < NumIonSpecies; j++)
     for (int i = j; i < NumIonSpecies; i++)
     {
       ComplexType zG1 = rho_G1[i] * qmcplusplus::conj(rho_G1[j]);
       ComplexType zG2 = rho_G2[i] * qmcplusplus::conj(rho_G2[j]);
       RealType SG1    = std::real(zG1);
       RealType SG2    = std::real(zG2);
       if (std::abs(SG1 - SG2) > 1.0e-8)
         return false;
     }
   return true;
 }

◆ evalGrad()

kSpaceJastrow::GradType evalGrad	(	ParticleSet &	P,
		int	iat
	)

overridevirtual

return the current gradient for the iat-th particle

Parameters

P	quantum particle set
iat	particle index

Returns: the gradient of the iat-th particle

Reimplemented from WaveFunctionComponent.

Definition at line 429 of file kSpaceJastrow.cpp.

References qmcplusplus::conj(), qmcplusplus::dot(), eval_e2iphi(), ParticleSet::getTotalNum(), qmcplusplus::imag(), qmcplusplus::Units::force::N, kSpaceJastrow::OneBody_e2iGr, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodyPhase, kSpaceJastrow::Prefactor, ParticleSet::R, qmcplusplus::real(), kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodyGvecs, and kSpaceJastrow::TwoBodyPhase.

 {
   //     RealType J1(0.0), J2(0.0);
   kSpaceJastrow::GradType G;
   int N = P.getTotalNum();
   ComplexType eye(0.0, 1.0);
   int nOne = OneBodyGvecs.size();
   //     for (int iat=0; iat<N; iat++) {
   PosType r(P.R[iat]);
   for (int i = 0; i < nOne; i++)
     OneBodyPhase[i] = dot(OneBodyGvecs[i], r);
   eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
   for (int i = 0; i < nOne; i++)
   {
     ComplexType z = OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]);
     //    J1 += Prefactor*real(z);
     G += -Prefactor * real(z * eye) * OneBodyGvecs[i];
     //    L[iat] += -Prefactor*dot(OneBodyGvecs[i],OneBodyGvecs[i])*real(z);
   }
   //     }
   // Do two-body part
   int nTwo = TwoBodyGvecs.size();
   for (int i = 0; i < nTwo; i++)
     TwoBody_rhoG[i] = ComplexType();
   for (int iat2 = 0; iat2 < N; iat2++)
   {
     PosType rp(P.R[iat2]);
     for (int iG = 0; iG < nTwo; iG++)
       TwoBodyPhase[iG] = dot(TwoBodyGvecs[iG], rp);
     eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
     for (int iG = 0; iG < nTwo; iG++)
       TwoBody_rhoG[iG] += TwoBody_e2iGr_new[iG];
   }
   //     std::cerr << "TwoBody_rhoG = ";
   //     for (int i=0; i<nTwo; i++)
   //       std::cerr << TwoBody_rhoG[i]  << "  ";
   //     std::cerr << std::endl;
   //     for (int i=0; i<nTwo; i++)
   //       J2 += Prefactor*TwoBodyCoefs[i]*norm(TwoBody_rhoG[i]);
   //     for (int iat=0; iat<N; iat++) {
   //       PosType r(P.R[iat]);
   for (int i = 0; i < nTwo; i++)
     TwoBodyPhase[i] = dot(TwoBodyGvecs[i], r);
   eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
   for (int i = 0; i < nTwo; i++)
   {
     PosType Gvec(TwoBodyGvecs[i]);
     ComplexType z = TwoBody_e2iGr_new[i];
     G += -Prefactor * 2.0 * Gvec * TwoBodyCoefs[i] * imag(qmcplusplus::conj(TwoBody_rhoG[i]) * z);
     //    L[iat] += Prefactor*2.0*TwoBodyCoefs[i]*dot(Gvec,Gvec)*(-real(z*qmcplusplus::conj(TwoBody_rhoG[i])) + 1.0);
   }
   //     }
   return G;
 }

◆ evaluateDerivatives()

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

override

Definition at line 829 of file kSpaceJastrow.cpp.

References qmcplusplus::conj(), qmcplusplus::convertToReal(), qmcplusplus::dot(), eval_e2iphi(), ParticleSet::G, ParticleSet::getTotalNum(), qmcplusplus::imag(), WaveFunctionComponent::myVars, qmcplusplus::Units::force::N, norm(), kSpaceJastrow::OneBody_e2iGr, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodyPhase, kSpaceJastrow::OneBodyVarMap, kSpaceJastrow::Prefactor, ParticleSet::R, qmcplusplus::real(), VariableSet::recompute(), VariableSet::size(), kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyGvecs, kSpaceJastrow::TwoBodyPhase, kSpaceJastrow::TwoBodyVarMap, and VariableSet::where().

 {
   bool recalculate(false);
   for (int k = 0; k < myVars.size(); ++k)
   {
     int kk = myVars.where(k);
     if (kk < 0)
       continue;
     if (active.recompute(kk))
       recalculate = true;
   }
   if (recalculate)
   {
     int N = P.getTotalNum();
     ComplexType eye(0.0, 1.0);
     RealType tmp_dot;
     int nOne = OneBodyGvecs.size();
     if (nOne)
     {
       for (int iat = 0; iat < N; iat++)
       {
         PosType r(P.R[iat]);
         for (int i = 0; i < nOne; i++)
           OneBodyPhase[i] = dot(OneBodyGvecs[i], r);
         eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
         for (int i = 0; i < nOne; i++)
         {
           ComplexType z = qmcplusplus::conj(OneBody_e2iGr[i]);
           int kk        = myVars.where(OneBodyVarMap[i]);
           if (kk >= 0)
           {
             //real part of coeff
             dlogpsi[kk] += ValueType(Prefactor * real(z));
             //convertToReal(dot(OneBodyGvecs[i],P.G[iat]),tmp_dot);
             convertToReal(dot(P.G[iat], OneBodyGvecs[i]), tmp_dot);
             dhpsioverpsi[kk] += ValueType(0.5 * Prefactor * dot(OneBodyGvecs[i], OneBodyGvecs[i]) * real(z) +
                                           Prefactor * real(z * eye) * tmp_dot);
             //  + Prefactor*real(z*eye)*real(dot(OneBodyGvecs[i],P.G[iat]));
             //imaginary part of coeff,
             dlogpsi[kk + 1] += ValueType(Prefactor * real(eye * z));
             //mius here due to i*i term
             //dhpsioverpsi[kk+1] += 0.5*Prefactor*dot(OneBodyGvecs[i],OneBodyGvecs[i])*real(eye*z) - Prefactor*real(z)*real(dot(OneBodyGvecs[i],P.G[iat]));
             dhpsioverpsi[kk + 1] += ValueType(0.5 * Prefactor * dot(OneBodyGvecs[i], OneBodyGvecs[i]) * real(eye * z) -
                                               Prefactor * real(z) * tmp_dot);
           }
         }
       }
     }
     // Do two-body part
     int nTwo = TwoBodyGvecs.size();
     for (int i = 0; i < nTwo; i++)
       TwoBody_rhoG[i] = ComplexType();
     for (int iat = 0; iat < N; iat++)
     {
       PosType r(P.R[iat]);
       for (int iG = 0; iG < nTwo; iG++)
         TwoBodyPhase[iG] = dot(TwoBodyGvecs[iG], r);
       eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
       for (int iG = 0; iG < nTwo; iG++)
         TwoBody_rhoG[iG] += TwoBody_e2iGr_new[iG];
     }
     for (int i = 0; i < nTwo; i++)
     {
       int kk = myVars.where(TwoBodyVarMap[i]);
       if (kk >= 0)
       {
         dlogpsi[kk] += ValueType(Prefactor * norm(TwoBody_rhoG[i]));
       }
     }
     for (int iat = 0; iat < N; iat++)
     {
       PosType r(P.R[iat]);
       for (int i = 0; i < nTwo; i++)
         TwoBodyPhase[i] = dot(TwoBodyGvecs[i], r);
       eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
       for (int i = 0; i < nTwo; i++)
       {
         PosType Gvec(TwoBodyGvecs[i]);
         ComplexType z = TwoBody_e2iGr_new[i];
         int kk        = myVars.where(TwoBodyVarMap[i]);
         if (kk > 0)
         {
           convertToReal(dot(P.G[iat], Gvec), tmp_dot);
           //dhpsioverpsi[kk] -= Prefactor*dot(Gvec,Gvec)*(-real(z*qmcplusplus::conj(TwoBody_rhoG[i])) + 1.0) - Prefactor*2.0*real(dot(P.G[iat],Gvec))*imag(qmcplusplus::conj(TwoBody_rhoG[i])*z);
           dhpsioverpsi[kk] -=
               ValueType(Prefactor * dot(Gvec, Gvec) * (-real(z * qmcplusplus::conj(TwoBody_rhoG[i])) + 1.0) -
                         Prefactor * 2.0 * tmp_dot * imag(qmcplusplus::conj(TwoBody_rhoG[i]) * z));
         }
       }
     }
   }
 }

◆ evaluateLog()

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

overridevirtual

evaluate the value of the WaveFunctionComponent from scratch

Parameters

[in]	P	active ParticleSet
[out]	G	Gradients, $\nabla\ln\Psi$
[out]	L	Laplacians, $\nabla^2\ln\Psi$

Returns: the log value

Mainly for walker-by-walker move. The initial stage of particle-by-particle move also uses this. causes complete state update in WFC's

Implements WaveFunctionComponent.

Definition at line 369 of file kSpaceJastrow.cpp.

References qmcplusplus::conj(), qmcplusplus::dot(), eval_e2iphi(), ParticleSet::getTotalNum(), qmcplusplus::imag(), qmcplusplus::Units::force::N, norm(), kSpaceJastrow::OneBody_e2iGr, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodyPhase, kSpaceJastrow::Prefactor, ParticleSet::R, qmcplusplus::real(), kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodyGvecs, and kSpaceJastrow::TwoBodyPhase.

Referenced by kSpaceJastrow::registerData(), and kSpaceJastrow::updateBuffer().

 {
   RealType J1(0.0), J2(0.0);
   int N = P.getTotalNum();
   ComplexType eye(0.0, 1.0);
   int nOne = OneBodyGvecs.size();
   for (int iat = 0; iat < N; iat++)
   {
     PosType r(P.R[iat]);
     for (int i = 0; i < nOne; i++)
       OneBodyPhase[i] = dot(OneBodyGvecs[i], r);
     eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
     for (int i = 0; i < nOne; i++)
     {
       ComplexType z = OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]);
       J1 += Prefactor * real(z);
       G[iat] += -Prefactor * real(z * eye) * OneBodyGvecs[i];
       L[iat] += -Prefactor * dot(OneBodyGvecs[i], OneBodyGvecs[i]) * real(z);
     }
   }
   // Do two-body part
   int nTwo = TwoBodyGvecs.size();
   for (int i = 0; i < nTwo; i++)
     TwoBody_rhoG[i] = ComplexType();
   for (int iat = 0; iat < N; iat++)
   {
     PosType r(P.R[iat]);
     for (int iG = 0; iG < nTwo; iG++)
       TwoBodyPhase[iG] = dot(TwoBodyGvecs[iG], r);
     eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
     for (int iG = 0; iG < nTwo; iG++)
       TwoBody_rhoG[iG] += TwoBody_e2iGr_new[iG];
   }
   //     std::cerr << "TwoBody_rhoG = ";
   //     for (int i=0; i<nTwo; i++)
   //       std::cerr << TwoBody_rhoG[i]  << "  ";
   //     std::cerr << std::endl;
   for (int i = 0; i < nTwo; i++)
     J2 += Prefactor * TwoBodyCoefs[i] * norm(TwoBody_rhoG[i]);
   for (int iat = 0; iat < N; iat++)
   {
     PosType r(P.R[iat]);
     for (int i = 0; i < nTwo; i++)
       TwoBodyPhase[i] = dot(TwoBodyGvecs[i], r);
     eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
     for (int i = 0; i < nTwo; i++)
     {
       PosType Gvec(TwoBodyGvecs[i]);
       ComplexType z = TwoBody_e2iGr_new[i];
       G[iat] += -Prefactor * 2.0 * Gvec * TwoBodyCoefs[i] * imag(qmcplusplus::conj(TwoBody_rhoG[i]) * z);
       L[iat] +=
           Prefactor * 2.0 * TwoBodyCoefs[i] * dot(Gvec, Gvec) * (-real(z * qmcplusplus::conj(TwoBody_rhoG[i])) + 1.0);
     }
   }
   return J1 + J2;
 }

◆ evaluateRatiosAlltoOne()

void evaluateRatiosAlltoOne	(	ParticleSet &	P,
		std::vector< ValueType > &	ratios
	)

override

evaluate the ratio

Definition at line 575 of file kSpaceJastrow.cpp.

References qmcplusplus::conj(), qmcplusplus::dot(), eval_e2iphi(), qmcplusplus::exp(), ParticleSet::getActivePos(), ParticleSet::getTotalNum(), qmcplusplus::Units::force::N, qmcplusplus::n, norm(), kSpaceJastrow::OneBody_e2iGr, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodyPhase, kSpaceJastrow::Prefactor, ParticleSet::R, qmcplusplus::real(), kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_e2iGr_old, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodyGvecs, and kSpaceJastrow::TwoBodyPhase.

 {
   RealType J1new(0.0);
   const PosType& rnew(P.getActivePos());
   //     Compute one-body contribution
   int nOne = OneBodyGvecs.size();
   for (int i = 0; i < nOne; i++)
     OneBodyPhase[i] = dot(OneBodyGvecs[i], rnew);
   eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
   // //
   for (int i = 0; i < nOne; i++)
     J1new += Prefactor * real(OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]));
   // Now, do two-body part
   int nTwo = TwoBodyGvecs.size();
   for (int i = 0; i < nTwo; i++)
     TwoBodyPhase[i] = dot(TwoBodyGvecs[i], rnew);
   eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
   int N = P.getTotalNum();
   for (int n = 0; n < N; n++)
   {
     RealType J1old(0.0), J2Rat(0.0);
     const PosType& rold(P.R[n]);
     for (int i = 0; i < nOne; i++)
       OneBodyPhase[i] = dot(OneBodyGvecs[i], rold);
     eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
     for (int i = 0; i < nOne; i++)
       J1old += Prefactor * real(OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]));
     for (int i = 0; i < nTwo; i++)
       TwoBodyPhase[i] = dot(TwoBodyGvecs[i], rold);
     eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_old);
     for (int i = 0; i < nTwo; i++)
     {
       ComplexType rho_G_new = TwoBody_rhoG[i] + TwoBody_e2iGr_new[i] - TwoBody_e2iGr_old[i];
       ComplexType rho_G_old = TwoBody_rhoG[i];
       J2Rat += Prefactor * TwoBodyCoefs[i] * (std::norm(rho_G_new) - std::norm(rho_G_old));
     }
     ratios[n] = std::exp(J1new - J1old + J2Rat);
   }
 }

◆ extractOptimizableObjectRefs()

void extractOptimizableObjectRefs ( UniqueOptObjRefs & opt_obj_refs )

inlineoverridevirtual

extract underlying OptimizableObject references

Parameters

opt_obj_refs aggregated list of optimizable object references

Reimplemented from WaveFunctionComponent.

Definition at line 163 of file kSpaceJastrow.h.

References UniqueOptObjRefs::push_back().

163 { opt_obj_refs.push_back(*this); }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements WaveFunctionComponent.

Definition at line 158 of file kSpaceJastrow.h.

158 { return "kSpaceJastrow"; }

◆ isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

if true, this contains optimizable components

Reimplemented from WaveFunctionComponent.

Definition at line 160 of file kSpaceJastrow.h.

160 { return true; }

◆ 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 756 of file kSpaceJastrow.cpp.

References kSpaceJastrow::Ions.

 {
   auto kj = std::make_unique<kSpaceJastrow>(Ions);
   kj->copyFrom(*this);
   // kSpaceJastrow *kj = new kSpaceJastrow(*this);
   // kj->VarMap.clear();
   // for (int i=0; i<OneBodySymmCoefs.size(); i++) {
   //   std::stringstream name_real, name_imag;
   //   name_real << OneBodyID << "_" << 2*i;
   //   name_imag << OneBodyID << "_" << 2*i+1;
   //   kj->VarMap[name_real.str()] = &(kj->OneBodySymmCoefs[i].cG.real());
   //   kj->VarMap[name_imag.str()] = &(kj->OneBodySymmCoefs[i].cG.imag());
   // }
   // for (int i=0; i<TwoBodySymmCoefs.size(); i++) {
   //   std::stringstream name;
   //   name << TwoBodyID << "_" << i;
   //   kj->VarMap[name.str()] = &(kj->TwoBodySymmCoefs[i].cG);
   // }
   return kj;
 }

◆ operator()()

bool operator()	(	PosType	G1,
		PosType	G2
	)

Definition at line 124 of file kSpaceJastrow.cpp.

References qmcplusplus::abs(), qmcplusplus::conj(), qmcplusplus::dot(), qmcplusplus::Units::charge::e, kSpaceJastrow::NumIonSpecies, and kSpaceJastrow::StructureFactor().

 {
   if (std::abs(dot(G1, G1) - dot(G2, G2)) > 1.0e-8)
     return dot(G1, G1) < dot(G2, G2);
   // if (Equivalent(G1,G2)) return false;
   std::vector<ComplexType> rho_G1(NumIonSpecies), rho_G2(NumIonSpecies);
   StructureFactor(G1, rho_G1);
   StructureFactor(G2, rho_G2);
   for (int i = 0; i < NumIonSpecies; i++)
     for (int j = i + 1; j < NumIonSpecies; j++)
     {
       ComplexType zG1 = rho_G1[i] * qmcplusplus::conj(rho_G1[j]);
       ComplexType zG2 = rho_G2[i] * qmcplusplus::conj(rho_G2[j]);
       RealType SG1    = std::real(zG1);
       RealType SG2    = std::real(zG2);
       if (std::abs(SG1 - SG2) > 1.0e-8)
         return SG1 < SG2;
     }
   return false;
 }

◆ printOneBody()

void printOneBody ( std::ostream & os )

output jastrow coefficients

Definition at line 925 of file kSpaceJastrow.cpp.

References kSpaceJastrow::OneBodyCoefs, and kSpaceJastrow::OneBodyGvecs.

Referenced by kSpaceJastrowBuilder::outputJastrow().

 {
   for (int i = 0; i < OneBodyCoefs.size(); i++)
   {
     PosType gvec      = OneBodyGvecs[i];
     ComplexType coeff = OneBodyCoefs[i];
     os << std::fixed << std::setprecision(6) << std::setw(12) << gvec[0] << std::setw(12) << gvec[1] << std::setw(12)
        << gvec[2] << std::setw(24) << coeff.real() << std::setw(24) << coeff.imag() << std::endl;
   }
 }

◆ printTwoBody()

void printTwoBody ( std::ostream & os )

Definition at line 936 of file kSpaceJastrow.cpp.

References kSpaceJastrow::TwoBodyCoefs, and kSpaceJastrow::TwoBodyGvecs.

Referenced by kSpaceJastrowBuilder::outputJastrow().

 {
   for (int i = 0; i < TwoBodyCoefs.size(); i++)
   {
     PosType gvec      = TwoBodyGvecs[i];
     ComplexType coeff = TwoBodyCoefs[i];
     os << std::fixed << std::setprecision(6) << std::setw(12) << gvec[0] << std::setw(12) << gvec[1] << std::setw(12)
        << gvec[2] << std::setw(24) << coeff.real() << std::setw(24) << coeff.imag() << std::endl;
   }
 }

◆ put()

bool put ( xmlNodePtr cur )

process input file

Definition at line 754 of file kSpaceJastrow.cpp.

754 { return true; }

◆ ratio()

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

overridevirtual

evaluate the ratio of the new to old WaveFunctionComponent value

Parameters

P	the active ParticleSet
iat	the index of a particle

Returns: $\psi( \{ {\bf R}^{'} \} )/ \psi( \{ {\bf R}\})$

Specialized for particle-by-particle move

Implements WaveFunctionComponent.

Definition at line 536 of file kSpaceJastrow.cpp.

References qmcplusplus::conj(), qmcplusplus::dot(), eval_e2iphi(), qmcplusplus::exp(), ParticleSet::getActivePos(), norm(), kSpaceJastrow::OneBody_e2iGr, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodyPhase, kSpaceJastrow::Prefactor, ParticleSet::R, qmcplusplus::real(), kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_e2iGr_old, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodyGvecs, and kSpaceJastrow::TwoBodyPhase.

 {
   RealType J1new(0.0), J1old(0.0), J2new(0.0), J2old(0.0);
   const PosType &rnew(P.getActivePos()), &rold(P.R[iat]);
   // Compute one-body contribution
   int nOne = OneBodyGvecs.size();
   for (int i = 0; i < nOne; i++)
     OneBodyPhase[i] = dot(OneBodyGvecs[i], rnew);
   eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
   for (int i = 0; i < nOne; i++)
     J1new += Prefactor * real(OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]));
   for (int i = 0; i < nOne; i++)
     OneBodyPhase[i] = dot(OneBodyGvecs[i], rold);
   eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
   for (int i = 0; i < nOne; i++)
     J1old += Prefactor * real(OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]));
   // Now, do two-body part
   int nTwo = TwoBodyGvecs.size();
   for (int i = 0; i < nTwo; i++)
     TwoBodyPhase[i] = dot(TwoBodyGvecs[i], rold);
   eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_old);
   for (int i = 0; i < nTwo; i++)
     TwoBodyPhase[i] = dot(TwoBodyGvecs[i], rnew);
   eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
   for (int i = 0; i < nTwo; i++)
   {
     ComplexType rho_G = TwoBody_rhoG[i];
     J2old += Prefactor * TwoBodyCoefs[i] * std::norm(rho_G);
   }
   for (int i = 0; i < nTwo; i++)
   {
     ComplexType rho_G = TwoBody_rhoG[i] + TwoBody_e2iGr_new[i] - TwoBody_e2iGr_old[i];
     J2new += Prefactor * TwoBodyCoefs[i] * std::norm(rho_G);
   }
   return std::exp(static_cast<PsiValue>(J1new + J2new - (J1old + J2old)));
 }

◆ ratioGrad()

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

overridevirtual

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

Parameters

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

Reimplemented from WaveFunctionComponent.

Definition at line 484 of file kSpaceJastrow.cpp.

References qmcplusplus::conj(), qmcplusplus::dot(), eval_e2iphi(), qmcplusplus::exp(), ParticleSet::getActivePos(), qmcplusplus::imag(), norm(), kSpaceJastrow::OneBody_e2iGr, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodyGvecs, kSpaceJastrow::OneBodyPhase, kSpaceJastrow::Prefactor, ParticleSet::R, qmcplusplus::real(), kSpaceJastrow::TwoBody_e2iGr_new, kSpaceJastrow::TwoBody_e2iGr_old, kSpaceJastrow::TwoBody_rhoG, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodyGvecs, and kSpaceJastrow::TwoBodyPhase.

 {
   ComplexType eye(0.0, 1.0);
   RealType J1new(0.0), J1old(0.0), J2new(0.0), J2old(0.0);
   const PosType &rnew(P.getActivePos()), &rold(P.R[iat]);
   // Compute one-body contribution
   int nOne = OneBodyGvecs.size();
   for (int i = 0; i < nOne; i++)
     OneBodyPhase[i] = dot(OneBodyGvecs[i], rnew);
   eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
   for (int i = 0; i < nOne; i++)
   {
     ComplexType z = OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]);
     J1new += Prefactor * real(z);
     grad_iat += -Prefactor * real(z * eye) * OneBodyGvecs[i];
   }
   for (int i = 0; i < nOne; i++)
     OneBodyPhase[i] = dot(OneBodyGvecs[i], rold);
   eval_e2iphi(OneBodyPhase, OneBody_e2iGr);
   for (int i = 0; i < nOne; i++)
     J1old += Prefactor * real(OneBodyCoefs[i] * qmcplusplus::conj(OneBody_e2iGr[i]));
   // Now, do two-body part
   int nTwo = TwoBodyGvecs.size();
   for (int i = 0; i < nTwo; i++)
     TwoBodyPhase[i] = dot(TwoBodyGvecs[i], rold);
   eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_old);
   for (int i = 0; i < nTwo; i++)
     TwoBodyPhase[i] = dot(TwoBodyGvecs[i], rnew);
   eval_e2iphi(TwoBodyPhase, TwoBody_e2iGr_new);
   for (int i = 0; i < nTwo; i++)
   {
     ComplexType rho_G = TwoBody_rhoG[i];
     J2old += Prefactor * TwoBodyCoefs[i] * std::norm(rho_G);
   }
   for (int i = 0; i < nTwo; i++)
   {
     ComplexType rho_G = TwoBody_rhoG[i] + TwoBody_e2iGr_new[i] - TwoBody_e2iGr_old[i];
     J2new += Prefactor * TwoBodyCoefs[i] * std::norm(rho_G);
   }
   for (int i = 0; i < nTwo; i++)
   {
     PosType Gvec(TwoBodyGvecs[i]);
     ComplexType z = TwoBody_e2iGr_new[i];
     grad_iat += -Prefactor * 2.0 * TwoBodyGvecs[i] * TwoBodyCoefs[i] *
         imag(qmcplusplus::conj(TwoBody_rhoG[i]) * TwoBody_e2iGr_new[i]);
   }
   return std::exp(static_cast<PsiValue>(J1new + J2new - (J1old + J2old)));
 }

◆ 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 633 of file kSpaceJastrow.cpp.

References kSpaceJastrow::evaluateLog(), ParticleSet::G, ParticleSet::L, and WaveFunctionComponent::log_value_.

 {
   log_value_ = evaluateLog(P, P.G, P.L);
   // eikr.resize(NumPtcls,MaxK);
   // eikr_new.resize(MaxK);
   // delta_eikr.resize(MaxK);
   // for(int iat=0; iat<NumPtcls; iat++)
   //   copy(P.getSK().eikr[iat],P.getSK().eikr[iat]+MaxK,eikr[iat]);
   // buf.add(Rhok.first_address(), Rhok.last_address());
   // buf.add(U.first_address(), U.last_address());
   // buf.add(d2U.first_address(), d2U.last_address());
   // buf.add(FirstAddressOfdU,LastAddressOfdU);
   // return LogValue;
 }

◆ resetParametersExclusive()

void resetParametersExclusive ( const opt_variables_type & active )

finalvirtual

reset the parameters during optimizations.

Exclusive, see checkInVariablesExclusive

Implements OptimizableObject.

Definition at line 705 of file kSpaceJastrow.cpp.

References WaveFunctionComponent::myVars, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodySymmCoefs, kSpaceJastrow::TwoBodyCoefs, kSpaceJastrow::TwoBodySymmCoefs, and VariableSet::where().

 {
   int ii = 0;
 
   //Update the one body coefficients.
   for (int i = 0; i < OneBodySymmCoefs.size(); i++)
   {
     //Reset and update the real part of one body term.
 
     int loc_r = myVars.where(ii);
     if (loc_r >= 0)
     {
       myVars[ii] = active[loc_r]; //update the optimization parameter
       //lvalue error with LLVM
       OneBodySymmCoefs[i].cG = ComplexType(std::real(myVars[ii]), OneBodySymmCoefs[i].cG.imag());
       //OneBodySymmCoefs[i].cG.real()=myVars[ii];  //update the coefficient from local opt parametr
       ii++;
     }
     //The imaginary part...
     int loc_i = myVars.where(ii);
     if (loc_i >= 0)
     {
       myVars[ii] = active[loc_i];
       //lvalue error with LLVM
       OneBodySymmCoefs[i].cG = ComplexType(OneBodySymmCoefs[i].cG.real(), std::real(myVars[ii]));
       //OneBodySymmCoefs[i].cG.imag()=myVars[ii];
       ii++;
     }
   }
 
   //Update the two-body coefficients
   for (int i = 0; i < TwoBodySymmCoefs.size(); i++)
   {
     int loc = myVars.where(ii);
     if (loc >= 0)
     {
       myVars[ii]             = active[loc];
       TwoBodySymmCoefs[i].cG = std::real(myVars[ii]);
     }
     ii++;
   }
 
 
   for (int i = 0; i < OneBodySymmCoefs.size(); i++)
     OneBodySymmCoefs[i].set(OneBodyCoefs);
   for (int i = 0; i < TwoBodySymmCoefs.size(); i++)
     TwoBodySymmCoefs[i].set(TwoBodyCoefs);
 }

◆ restore()

void restore ( int iat )

overridevirtual

If a move for iat-th particle is rejected, restore to the content.

Parameters

iat	index of the particle whose new position was proposed

Ye: hopefully we can gradually move away from restore

Implements WaveFunctionComponent.

Definition at line 616 of file kSpaceJastrow.cpp.

 {
   //substract the addition in logRatio
   //if(NeedToRestore) Rhok -= delta_eikr;
 }

◆ setCoefficients()

void setCoefficients	(	std::vector< RealType > &	oneBodyCoefs,
		std::vector< RealType > &	twoBodyCoefs
	)

Definition at line 312 of file kSpaceJastrow.cpp.

References qmcplusplus::app_warning(), WaveFunctionComponent::myVars, kSpaceJastrow::OneBodyCoefs, kSpaceJastrow::OneBodySymmCoefs, kSpaceJastrow::TwoBodyCoefs, and kSpaceJastrow::TwoBodySymmCoefs.

Referenced by RPAJastrow::makeLongRange().

 {
   int kk(0);
   //     for (int i=0; i<oneBodyCoefs.size(); i++)
   //       std::cerr << "oneBodyCoefs[" << i << "] = " << oneBodyCoefs[i] << std::endl;
   if (oneBodyCoefs.size() != 2 * OneBodySymmCoefs.size())
   {
     app_warning() << "Warning!  Wrong number of coefficients specified in "
                   << "kSpaceJastrow's one-body coefficients.\n"
                   << oneBodyCoefs.size() << " were specified.  Should have been " << 2 * OneBodySymmCoefs.size()
                   << std::endl;
     for (int i = 0; i < OneBodySymmCoefs.size(); i++)
     {
       OneBodySymmCoefs[i].cG = ComplexType();
       myVars[kk++]           = 0.0;
       myVars[kk++]           = 0.0;
       OneBodySymmCoefs[i].set(OneBodyCoefs);
     }
   }
   else
   {
     for (int i = 0; i < OneBodySymmCoefs.size(); i++)
     {
       OneBodySymmCoefs[i].cG = ComplexType(oneBodyCoefs[2 * i + 0], oneBodyCoefs[2 * i + 1]);
       myVars[kk++]           = oneBodyCoefs[2 * i + 0];
       myVars[kk++]           = oneBodyCoefs[2 * i + 1];
       OneBodySymmCoefs[i].set(OneBodyCoefs);
     }
   }
   if (twoBodyCoefs.size() != TwoBodySymmCoefs.size())
   {
     app_warning() << "Warning!  Wrong number of coefficients specified in "
                   << "kSpaceJastrow's two-body coefficients.\n"
                   << twoBodyCoefs.size() << " were specified.  Should have been " << TwoBodySymmCoefs.size()
                   << std::endl;
     for (int i = 0; i < TwoBodySymmCoefs.size(); i++)
     {
       TwoBodySymmCoefs[i].cG = 0.0;
       myVars[kk++]           = 0.0;
       TwoBodySymmCoefs[i].set(TwoBodyCoefs);
     }
   }
   else
   {
     for (int i = 0; i < TwoBodySymmCoefs.size(); i++)
     {
       TwoBodySymmCoefs[i].cG = twoBodyCoefs[i];
       myVars[kk++]           = twoBodyCoefs[i];
       TwoBodySymmCoefs[i].set(TwoBodyCoefs);
     }
   }
 }

◆ setupCoefs()

void setupCoefs ( )

private

◆ setupGvecs()

void setupGvecs	(	RealType	kcut,
		std::vector< PosType > &	gvecs,
		bool	useStructFact
	)

private

Definition at line 67 of file kSpaceJastrow.cpp.

References qmcplusplus::dot(), qmcplusplus::Units::charge::e, qmcplusplus::floor(), ParticleSet::getLattice(), qmcplusplus::Include(), kSpaceJastrow::Ions, norm(), kSpaceJastrow::NumIonSpecies, OHMMS_DIM, qmcplusplus::sqrt(), and kSpaceJastrow::StructureFactor().

Referenced by kSpaceJastrow::kSpaceJastrow().

 {
   gvecs.clear();
   int maxIndex[OHMMS_DIM];
   for (int i = 0; i < OHMMS_DIM; i++)
     maxIndex[i] =
         2 + (int)std::floor(std::sqrt(dot(Ions.getLattice().a(i), Ions.getLattice().a(i))) * kc / (2.0 * M_PI));
   std::vector<ComplexType> rho_G(NumIonSpecies);
 #if OHMMS_DIM == 3
   for (int i = 0; i <= maxIndex[0]; i++)
     for (int j = -maxIndex[1]; j <= maxIndex[1]; j++)
       for (int k = -maxIndex[2]; k <= maxIndex[2]; k++)
       {
         // Omit half the G-vectors because of time-reversal symmetry
         if (Include(i, j, k))
         {
           PosType G = 2.0 * M_PI *
               ((RealType)i * Ions.getLattice().Gv[0] + (RealType)j * Ions.getLattice().Gv[1] +
                (RealType)k * Ions.getLattice().Gv[2]);
           if (dot(G, G) <= (kc * kc))
           {
             bool notZero(false);
             StructureFactor(G, rho_G);
             for (int sp = 0; sp < NumIonSpecies; sp++)
               notZero = notZero || (norm(rho_G[sp]) > 1.0e-12);
             if (notZero || !useStructFact)
               gvecs.push_back(G);
           }
         }
       }
 #elif OHMMS_DIM == 2
   for (int i = 0; i <= maxIndex[0]; i++)
     for (int j = -maxIndex[1]; j <= maxIndex[1]; j++)
     {
       // Omit half the G-vectors because of time-reversal symmetry
       if (Include(i, j))
       {
         PosType G = 2.0 * M_PI * ((RealType)i * Ions.getLattice().Gv[0] + (RealType)j * Ions.getLattice().Gv[1]);
         if (dot(G, G) <= (kc * kc))
         {
           bool notZero(false);
           StructureFactor(G, rho_G);
           for (int sp = 0; sp < NumIonSpecies; sp++)
             notZero = notZero || (norm(rho_G[sp]) > 1.0e-12);
           if (notZero || !useStructFact)
             gvecs.push_back(G);
         }
       }
     }
 #endif
 }

◆ sortGvecs()

void sortGvecs	(	std::vector< PosType > &	gvecs,
		std::vector< kSpaceCoef< T >> &	coefs,
		SymmetryType	symm
	)

private

Definition at line 167 of file kSpaceJastrow.cpp.

References kSpaceCoef< T >::cG, kSpaceJastrow::CRYSTAL, and kSpaceJastrow::Equivalent().

Referenced by kSpaceJastrow::kSpaceJastrow().

 {
   if (!gvecs.size())
     return;
   if (symm == CRYSTAL)
   {
     // First pass:  sort all the G-vectors into equivalent groups
     std::sort(gvecs.begin(), gvecs.end(), *this);
     // Now, look through the sorted G-vectors and group them
     kSpaceCoef<T> coef;
     coef.cG         = T();
     coef.firstIndex = coef.lastIndex = 0;
     for (int i = 1; i < gvecs.size(); i++)
       if (Equivalent(gvecs[i], gvecs[i - 1]))
         coef.lastIndex = i;
       else
       {
         coefs.push_back(coef);
         coef.firstIndex = coef.lastIndex = i;
       }
     coefs.push_back(coef);
   }
   else if (symm == ISOTROPIC)
   {
     magLess comparator;
     std::sort(gvecs.begin(), gvecs.end(), comparator);
     RealType curMag2 = dot(gvecs[0], gvecs[0]);
     kSpaceCoef<T> coef;
     coef.cG         = T();
     coef.firstIndex = coef.lastIndex = 0;
     for (int i = 1; i < gvecs.size(); i++)
     {
       RealType mag2 = dot(gvecs[i], gvecs[i]);
       if (std::abs(mag2 - curMag2) < 1.0e-10)
         coef.lastIndex = i;
       else
       {
         coefs.push_back(coef);
         coef.firstIndex = coef.lastIndex = i;
         curMag2                          = mag2;
       }
     }
     coefs.push_back(coef);
   }
   else if (symm == NOSYMM)
   {
     coefs.resize(gvecs.size());
     for (int i = 0; i < gvecs.size(); i++)
     {
       coefs[i].cG         = T();
       coefs[i].firstIndex = coefs[i].lastIndex = i;
     }
   }
   app_log() << "Using a total of " << gvecs.size() << " G-vectors in " << coefs.size() << " symmetry groups.\n";
   app_log() << "kSpace coefficient groups:\n";
   for (int i = 0; i < coefs.size(); i++)
   {
     app_log() << "  Group " << i << ":\n";
     for (int j = coefs[i].firstIndex; j <= coefs[i].lastIndex; j++)
       app_log() << "    " << gvecs[j] << "    " << std::sqrt(dot(gvecs[j], gvecs[j])) << std::endl;
   }
 }

◆ StructureFactor()

void StructureFactor	(	PosType	G,
		std::vector< ComplexType > &	rho_G
	)

private

Definition at line 28 of file kSpaceJastrow.cpp.

References qmcplusplus::cos(), qmcplusplus::dot(), ParticleSet::getTotalNum(), ParticleSet::GroupID, kSpaceJastrow::Ions, kSpaceJastrow::NumIonSpecies, ParticleSet::R, and qmcplusplus::sin().

Referenced by kSpaceJastrow::Equivalent(), kSpaceJastrow::operator()(), and kSpaceJastrow::setupGvecs().

 {
   for (int i = 0; i < NumIonSpecies; i++)
     rho_G[i] = ComplexType();
   for (int iat = 0; iat < Ions.getTotalNum(); iat++)
   {
     PosType r(Ions.R[iat]);
     RealType phase = dot(r, G);
     int id         = Ions.GroupID[iat];
     rho_G[id] += ComplexType(std::cos(phase), std::sin(phase));
   }
 }

◆ updateBuffer()

kSpaceJastrow::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 648 of file kSpaceJastrow.cpp.

References kSpaceJastrow::evaluateLog(), ParticleSet::G, ParticleSet::L, and WaveFunctionComponent::log_value_.

 {
   log_value_ = evaluateLog(P, P.G, P.L);
   // for(int iat=0; iat<NumPtcls; iat++)
   //   copy(P.getSK().eikr[iat],P.getSK().eikr[iat]+MaxK,eikr[iat]);
   // buf.put(Rhok.first_address(), Rhok.last_address());
   // buf.put(U.first_address(), U.last_address());
   // buf.put(d2U.first_address(), d2U.last_address());
   // buf.put(FirstAddressOfdU,LastAddressOfdU);
   // return LogValue;
   return log_value_;
 }

Member Data Documentation

◆ CellVolume

RealType CellVolume

private

Definition at line 83 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom().

◆ Delta_e2iGr

Matrix<ComplexType> Delta_e2iGr

private

Definition at line 116 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::acceptMove(), kSpaceJastrow::copyFrom(), and kSpaceJastrow::kSpaceJastrow().

◆ Ion_rhoG

std::vector<ComplexType> Ion_rhoG

private

Definition at line 108 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), and kSpaceJastrow::kSpaceJastrow().

◆ Ions

const ParticleSet& Ions

private

Definition at line 137 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::makeClone(), kSpaceJastrow::setupGvecs(), and kSpaceJastrow::StructureFactor().

◆ NormConstant

RealType NormConstant

private

Definition at line 83 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom().

◆ num_elecs

int num_elecs

private

Definition at line 84 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::copyFromBuffer(), and kSpaceJastrow::kSpaceJastrow().

◆ NumIons

int NumIons

private

Definition at line 86 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom().

◆ NumIonSpecies

int NumIonSpecies

private

Definition at line 86 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::Equivalent(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::operator()(), kSpaceJastrow::setupGvecs(), and kSpaceJastrow::StructureFactor().

◆ NumSpins

int NumSpins

private

Definition at line 85 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom().

◆ OneBody_e2iGr

std::vector<ComplexType> OneBody_e2iGr

private

Definition at line 115 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ OneBody_rhoG

std::vector<ComplexType> OneBody_rhoG

private

Definition at line 110 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), and kSpaceJastrow::kSpaceJastrow().

◆ OneBodyCoefs

std::vector<ComplexType> OneBodyCoefs

private

Definition at line 100 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::printOneBody(), kSpaceJastrow::ratio(), kSpaceJastrow::ratioGrad(), kSpaceJastrow::resetParametersExclusive(), and kSpaceJastrow::setCoefficients().

◆ OneBodyGvecs

std::vector<PosType> OneBodyGvecs

private

Definition at line 90 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::checkInVariablesExclusive(), kSpaceJastrow::copyFrom(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::printOneBody(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ OneBodyID

std::string OneBodyID

private

Definition at line 138 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), and kSpaceJastrow::kSpaceJastrow().

◆ OneBodyPhase

std::vector<RealType> OneBodyPhase

private

Definition at line 113 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ OneBodySymmCoefs

std::vector<kSpaceCoef<ComplexType> > OneBodySymmCoefs

private

Definition at line 95 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::checkInVariablesExclusive(), kSpaceJastrow::copyFrom(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::resetParametersExclusive(), and kSpaceJastrow::setCoefficients().

◆ OneBodySymmType

SymmetryType OneBodySymmType

private

Definition at line 104 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom().

◆ OneBodyVarMap

std::vector<int> OneBodyVarMap

private

Definition at line 212 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::checkInVariablesExclusive(), kSpaceJastrow::copyFrom(), and kSpaceJastrow::evaluateDerivatives().

◆ Prefactor

double Prefactor

private

Definition at line 140 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ TwoBody_e2iGr_new

std::vector<ComplexType> TwoBody_e2iGr_new

private

Definition at line 115 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::acceptMove(), kSpaceJastrow::copyFrom(), kSpaceJastrow::copyFromBuffer(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ TwoBody_e2iGr_old

std::vector<ComplexType> TwoBody_e2iGr_old

private

Definition at line 115 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ TwoBody_rhoG

std::vector<ComplexType> TwoBody_rhoG

private

Definition at line 110 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::acceptMove(), kSpaceJastrow::copyFrom(), kSpaceJastrow::copyFromBuffer(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ TwoBodyCoefs

std::vector<RealType> TwoBodyCoefs

private

Definition at line 101 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::copyFromBuffer(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::printTwoBody(), kSpaceJastrow::ratio(), kSpaceJastrow::ratioGrad(), kSpaceJastrow::resetParametersExclusive(), and kSpaceJastrow::setCoefficients().

◆ TwoBodyGvecs

std::vector<PosType> TwoBodyGvecs

private

Definition at line 91 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::checkInVariablesExclusive(), kSpaceJastrow::copyFrom(), kSpaceJastrow::copyFromBuffer(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::printTwoBody(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ TwoBodyID

std::string TwoBodyID

private

Definition at line 139 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), and kSpaceJastrow::kSpaceJastrow().

◆ TwoBodyPhase

std::vector<RealType> TwoBodyPhase

private

Definition at line 113 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom(), kSpaceJastrow::copyFromBuffer(), kSpaceJastrow::evalGrad(), kSpaceJastrow::evaluateDerivatives(), kSpaceJastrow::evaluateLog(), kSpaceJastrow::evaluateRatiosAlltoOne(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

◆ TwoBodySymmCoefs

std::vector<kSpaceCoef<RealType> > TwoBodySymmCoefs

private

Definition at line 96 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::checkInVariablesExclusive(), kSpaceJastrow::copyFrom(), kSpaceJastrow::kSpaceJastrow(), kSpaceJastrow::resetParametersExclusive(), and kSpaceJastrow::setCoefficients().

◆ TwoBodySymmType

SymmetryType TwoBodySymmType

private

Definition at line 104 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::copyFrom().

◆ TwoBodyVarMap

std::vector<int> TwoBodyVarMap

private

Definition at line 211 of file kSpaceJastrow.h.

Referenced by kSpaceJastrow::checkInVariablesExclusive(), kSpaceJastrow::copyFrom(), and kSpaceJastrow::evaluateDerivatives().

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

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

Public Types

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ ComplexType

Member Enumeration Documentation

◆ SymmetryType

Constructor & Destructor Documentation

◆ kSpaceJastrow() [1/2]

◆ kSpaceJastrow() [2/2]

Member Function Documentation

◆ acceptMove()

◆ checkInVariablesExclusive()

◆ checkOutVariables()

◆ copyFrom()

◆ copyFromBuffer()

◆ Equivalent()

◆ evalGrad()

◆ evaluateDerivatives()

◆ evaluateLog()

◆ evaluateRatiosAlltoOne()

◆ extractOptimizableObjectRefs()

◆ getClassName()

◆ isOptimizable()

◆ makeClone()

◆ operator()()

◆ printOneBody()

◆ printTwoBody()

◆ put()

◆ ratio()

◆ ratioGrad()

◆ registerData()

◆ resetParametersExclusive()

◆ restore()

◆ setCoefficients()

◆ setupCoefs()

◆ setupGvecs()

◆ sortGvecs()

◆ StructureFactor()

◆ updateBuffer()

Member Data Documentation

◆ CellVolume

◆ Delta_e2iGr

◆ Ion_rhoG

◆ Ions

◆ NormConstant

◆ num_elecs

◆ NumIons

◆ NumIonSpecies

◆ NumSpins

◆ OneBody_e2iGr

◆ OneBody_rhoG

◆ OneBodyCoefs

◆ OneBodyGvecs

◆ OneBodyID

◆ OneBodyPhase

◆ OneBodySymmCoefs

◆ OneBodySymmType

◆ OneBodyVarMap

◆ Prefactor

◆ TwoBody_e2iGr_new

◆ TwoBody_e2iGr_old

◆ TwoBody_rhoG

◆ TwoBodyCoefs

◆ TwoBodyGvecs

◆ TwoBodyID

◆ TwoBodyPhase

◆ TwoBodySymmCoefs

◆ TwoBodySymmType

◆ TwoBodyVarMap