class to add cusp correction to LCAOrbitalSet. More...

Inheritance diagram for LCAOrbitalSetWithCorrection:

Collaboration diagram for LCAOrbitalSetWithCorrection:

Public Types
using	basis_type = LCAOrbitalSet::basis_type

Public Types inherited from SPOSet
using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix

using	GradVector = OrbitalSetTraits< ValueType >::GradVector

using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix

using	HessVector = OrbitalSetTraits< ValueType >::HessVector

using	HessMatrix = OrbitalSetTraits< ValueType >::HessMatrix

using	GGGVector = OrbitalSetTraits< ValueType >::GradHessVector

using	GGGMatrix = OrbitalSetTraits< ValueType >::GradHessMatrix

using	SPOMap = std::map< std::string, const std::unique_ptr< const SPOSet > >

using	OffloadMWVGLArray = Array< ValueType, 3, OffloadPinnedAllocator< ValueType > >

using	OffloadMWVArray = Array< ValueType, 2, OffloadPinnedAllocator< ValueType > >

template<typename DT >
using	OffloadMatrix = Matrix< DT, OffloadPinnedAllocator< DT > >

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
	LCAOrbitalSetWithCorrection (const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, ParticleSet &ions, ParticleSet &els)
	constructor More...

	LCAOrbitalSetWithCorrection (const LCAOrbitalSetWithCorrection &in)=default

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

std::unique_ptr< SPOSet >	makeClone () const final
	make a clone of itself every derived class must implement this to have threading working correctly. More...

void	setOrbitalSetSize (int norbs) final
	set the OrbitalSetSize More...

void	evaluateValue (const ParticleSet &P, int iat, ValueVector &psi) final
	evaluate the values of this single-particle orbital set More...

void	evaluateVGL (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) final
	evaluate the values, gradients and laplacians of this single-particle orbital set More...

void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) final
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles More...

void	finalizeConstruction () override
	update C on device More...

Public Member Functions inherited from SPOSet
	SPOSet (const std::string &my_name)
	constructor More...

virtual	~SPOSet ()=default
	destructor More...

int	size () const
	return the size of the orbital set Ye: this needs to be replaced by getOrbitalSetSize(); More...

void	basic_report (const std::string &pad="") const
	print basic SPOSet information More...

virtual void	report (const std::string &pad="") const
	print SPOSet information More...

int	getOrbitalSetSize () const
	return the size of the orbitals More...

virtual bool	isOptimizable () const
	Query if this SPOSet is optimizable. More...

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

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

virtual bool	isOMPoffload () const
	Query if this SPOSet uses OpenMP offload. More...

virtual bool	hasIonDerivs () const
	Query if this SPOSet has an explicit ion dependence. More...

virtual void	checkObject () const
	check a few key parameters before putting the SPO into a determinant More...

virtual bool	isRotationSupported () const
	return true if this SPOSet can be wrappered by RotatedSPO More...

virtual void	storeParamsBeforeRotation ()
	store parameters before getting destroyed by rotation. More...

virtual void	applyRotation (const ValueMatrix &rot_mat, bool use_stored_copy=false)
	apply rotation to all the orbitals More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const int &FirstIndex, const int &LastIndex)
	Parameter derivatives of the wavefunction and the Laplacian of the wavefunction. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, int FirstIndex, int LastIndex)
	Parameter derivatives of the wavefunction. More...

virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const GradMatrix &grads_up, const GradMatrix &grads_dn, const ValueMatrix &lapls_up, const ValueMatrix &lapls_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const GradMatrix &B_grad, const ValueMatrix &B_lapl, const std::vector< int > &detData_up, const size_t N1, const size_t N2, const size_t NP1, const size_t NP2, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...

virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, const QTFull::ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const std::vector< int > &detData_up, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...

virtual void	evaluateDetRatios (const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP More...

virtual void	evaluateDetSpinorRatios (const VirtualParticleSet &VP, ValueVector &psi, const std::pair< ValueVector, ValueVector > &spinor_multiplier, const ValueVector &invrow, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, specifically for Spinor SPOSets More...

virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios, int FirstIndex, int LastIndex)
	Determinant ratios and parameter derivatives of the wavefunction for virtual moves. More...

virtual void	mw_evaluateDetRatios (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, const RefVector< ValueVector > &psi_list, const std::vector< const ValueType *> &invRow_ptr_list, std::vector< std::vector< ValueType >> &ratios_list) const
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers More...

virtual void	evaluateVGL_spin (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin)
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set More...

virtual void	mw_evaluateValue (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) const
	evaluate the values this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGL (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGLWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list, OffloadMatrix< ComplexType > &mw_dspin) const
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital sets of multiple walkers More...

virtual void	mw_evaluateVGLandDetRatioGrads (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...

virtual void	mw_evaluateVGLandDetRatioGradsWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads, std::vector< ValueType > &spingrads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...

virtual void	evaluateVGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi)
	evaluate the values, gradients and hessians of this single-particle orbital set More...

virtual void	evaluateVGHGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi)
	evaluate the values, gradients, hessians, and grad hessians of this single-particle orbital set More...

virtual void	evaluate_spin (const ParticleSet &P, int iat, ValueVector &psi, ValueVector &dpsi)
	evaluate the values of this single-particle orbital set More...

virtual void	evaluateThirdDeriv (const ParticleSet &P, int first, int last, GGGMatrix &grad_grad_grad_logdet)
	evaluate the third derivatives of this single-particle orbital set More...

virtual void	evaluate_notranspose_spin (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet, ValueMatrix &dspinlogdet)
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles, including the spin gradient More...

virtual void	mw_evaluate_notranspose (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int first, int last, const RefVector< ValueMatrix > &logdet_list, const RefVector< GradMatrix > &dlogdet_list, const RefVector< ValueMatrix > &d2logdet_list) const

virtual void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet)
	evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles More...

virtual void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet, GGGMatrix &grad_grad_grad_logdet)
	evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles More...

virtual void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &gradphi)
	evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle More...

virtual void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &grad_phi, HessMatrix &grad_grad_phi, GradMatrix &grad_lapl_phi)
	evaluate the gradients of values, gradients, laplacians of this single-particle orbital for [first,last) target particles with respect to the given source particle More...

virtual void	evaluateGradSourceRow (const ParticleSet &P, int iel, const ParticleSet &source, int iat_src, GradVector &gradphi)
	Returns a row of d/dR_iat phi_j(r) evaluated at position r. More...

virtual PosType	get_k (int orb)
	access the k point related to the given orbital More...

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

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

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

virtual bool	transformSPOSet ()
	Used only by cusp correction in AOS LCAO. More...

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

Private Attributes
LCAOrbitalSet	lcao

SoaCuspCorrection	cusp

Friends
class	LCAOrbitalBuilder

Additional Inherited Members
Protected Attributes inherited from SPOSet
const std::string	my_name_
	name of the object, unique identifier More...

IndexType	OrbitalSetSize
	number of Single-particle orbitals More...

opt_variables_type	myVars
	Optimizable variables. More...

Detailed Description

class to add cusp correction to LCAOrbitalSet.

Definition at line 27 of file LCAOrbitalSetWithCorrection.h.

Member Typedef Documentation

◆ basis_type

using basis_type = LCAOrbitalSet::basis_type

Definition at line 30 of file LCAOrbitalSetWithCorrection.h.

Constructor & Destructor Documentation

◆ LCAOrbitalSetWithCorrection() [1/2]

LCAOrbitalSetWithCorrection	(	const std::string &	my_name,
		std::unique_ptr< basis_type > &&	bs,
		size_t	norbs,
		bool	identity,
		ParticleSet &	ions,
		ParticleSet &	els
	)

constructor

Parameters

my_name	name of the SPOSet object
bs	pointer to the BasisSet
norb	number of orbitals
identity	if true, the MO coefficients matrix is identity
ions
els
rl	report level

Definition at line 17 of file LCAOrbitalSetWithCorrection.cpp.

References SPOSet::OrbitalSetSize.

     : SPOSet(my_name), lcao(my_name + "_modified", std::move(bs), norbs, identity, false), cusp(ions, els, norbs)
 {
   OrbitalSetSize = norbs;
 }

◆ LCAOrbitalSetWithCorrection() [2/2]

LCAOrbitalSetWithCorrection ( const LCAOrbitalSetWithCorrection & in )

default

Member Function Documentation

◆ evaluate_notranspose()

void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		ValueMatrix &	d2logdet
	)

finalvirtual

evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles

Parameters

[in]	P	current ParticleSet
[in]	first	starting index of the particles
[in]	last	ending index of the particles
[out]	logdet	determinant matrix to be inverted
[out]	dlogdet	gradients
[out]	d2logdet	laplacians

Implements SPOSet.

Definition at line 55 of file LCAOrbitalSetWithCorrection.cpp.

References SoaCuspCorrection::add_vgl(), LCAOrbitalSetWithCorrection::cusp, LCAOrbitalSet::evaluate_notranspose(), and LCAOrbitalSetWithCorrection::lcao.

 {
   lcao.evaluate_notranspose(P, first, last, logdet, dlogdet, d2logdet);
   for (size_t i = 0, iat = first; iat < last; i++, iat++)
     cusp.add_vgl(P, iat, i, logdet, dlogdet, d2logdet);
 }

◆ evaluateValue()

void evaluateValue	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi
	)

finalvirtual

evaluate the values of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO

Implements SPOSet.

Definition at line 39 of file LCAOrbitalSetWithCorrection.cpp.

References SoaCuspCorrection::addV(), LCAOrbitalSetWithCorrection::cusp, LCAOrbitalSet::evaluateValue(), and LCAOrbitalSetWithCorrection::lcao.

 {
   lcao.evaluateValue(P, iat, psi);
   cusp.addV(P, iat, psi);
 }

◆ evaluateVGL()

void evaluateVGL	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		ValueVector &	d2psi
	)

finalvirtual

evaluate the values, gradients and laplacians of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
d2psi	laplacians of the SPO

Implements SPOSet.

Definition at line 45 of file LCAOrbitalSetWithCorrection.cpp.

References SoaCuspCorrection::add_vector_vgl(), LCAOrbitalSetWithCorrection::cusp, LCAOrbitalSet::evaluateVGL(), and LCAOrbitalSetWithCorrection::lcao.

 {
   lcao.evaluateVGL(P, iat, psi, dpsi, d2psi);
   cusp.add_vector_vgl(P, iat, psi, dpsi, d2psi);
 }

◆ finalizeConstruction()

void finalizeConstruction ( )

inlineoverridevirtual

update C on device

Reimplemented from SPOSet.

Definition at line 67 of file LCAOrbitalSetWithCorrection.h.

References LCAOrbitalSet::finalizeConstruction(), and LCAOrbitalSetWithCorrection::lcao.

   {
     lcao.finalizeConstruction();
   }

◆ getClassName()

std::string getClassName ( ) const

inlinefinalvirtual

return class name

Implements SPOSet.

Definition at line 49 of file LCAOrbitalSetWithCorrection.h.

49 { return "LCAOrbitalSetWithCorrection"; }

◆ makeClone()

std::unique_ptr< SPOSet > makeClone ( ) const

finalvirtual

make a clone of itself every derived class must implement this to have threading working correctly.

Reimplemented from SPOSet.

Definition at line 34 of file LCAOrbitalSetWithCorrection.cpp.

 {
   return std::make_unique<LCAOrbitalSetWithCorrection>(*this);
 }

◆ setOrbitalSetSize()

void setOrbitalSetSize ( int norbs )

finalvirtual

set the OrbitalSetSize

Parameters

norbs number of single-particle orbitals Ye: I prefer to remove this interface in the future. SPOSet builders need to handle the size correctly. It doesn't make sense allowing to set the value at any place in the code.

Implements SPOSet.

Definition at line 28 of file LCAOrbitalSetWithCorrection.cpp.

 {
   throw std::runtime_error("LCAOrbitalSetWithCorrection::setOrbitalSetSize should not be called");
 }

Friends And Related Function Documentation

◆ LCAOrbitalBuilder

friend class LCAOrbitalBuilder

friend

Definition at line 72 of file LCAOrbitalSetWithCorrection.h.

Member Data Documentation

◆ cusp

SoaCuspCorrection cusp

private

Definition at line 77 of file LCAOrbitalSetWithCorrection.h.

Referenced by LCAOrbitalSetWithCorrection::evaluate_notranspose(), LCAOrbitalSetWithCorrection::evaluateValue(), and LCAOrbitalSetWithCorrection::evaluateVGL().

◆ lcao

LCAOrbitalSet lcao

private

Definition at line 75 of file LCAOrbitalSetWithCorrection.h.

Referenced by LCAOrbitalSetWithCorrection::evaluate_notranspose(), LCAOrbitalSetWithCorrection::evaluateValue(), LCAOrbitalSetWithCorrection::evaluateVGL(), and LCAOrbitalSetWithCorrection::finalizeConstruction().

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

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

Public Types

Public Member Functions

Private Attributes

Friends

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ basis_type

Constructor & Destructor Documentation

◆ LCAOrbitalSetWithCorrection() [1/2]

◆ LCAOrbitalSetWithCorrection() [2/2]

Member Function Documentation

◆ evaluate_notranspose()

◆ evaluateValue()

◆ evaluateVGL()

◆ finalizeConstruction()

◆ getClassName()

◆ makeClone()

◆ setOrbitalSetSize()

Friends And Related Function Documentation

◆ LCAOrbitalBuilder

Member Data Documentation

◆ cusp

◆ lcao