BsplineSet is the base class for SplineC2C, SplineC2R, SplineR2R. More...

Inheritance diagram for BsplineSet:

Collaboration diagram for BsplineSet:

Public Member Functions
	BsplineSet (const std::string &my_name)

virtual bool	isComplex () const =0

virtual std::string	getKeyword () const =0

auto &	getHalfG () const

void	init_base (int n)

int	remap_kpoints ()
	remap kpoints to group general kpoints & special kpoints More...

std::unique_ptr< SPOSet >	makeClone () const override=0
	make a clone of itself every derived class must implement this to have threading working correctly. More...

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

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

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 override

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

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

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

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) override
	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	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	evaluateValue (const ParticleSet &P, int iat, ValueVector &psi)=0
	evaluate the values of this single-particle orbital set 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	evaluateVGL (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi)=0
	evaluate the values, gradients and laplacians of this single-particle orbital set More...

virtual void	finalizeConstruction ()
	finalize the construction of SPOSet 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	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_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	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	acquire a shared resource from collection More...

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

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	return a shared resource to collection 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	evaluateValue (const ParticleSet &P, int iat, ValueVector &psi)=0
	evaluate the values of this single-particle orbital set 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 (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi)=0
	evaluate the values, gradients and laplacians of this single-particle orbital set 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	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...

virtual void	finalizeConstruction ()
	finalize the construction of SPOSet More...

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

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

Protected Attributes
size_t	MyIndex
	Index of this adoptor, when multiple adoptors are used for NUMA or distributed cases. More...

size_t	first_spo
	first index of the SPOs this Spline handles More...

size_t	last_spo
	last index of the SPOs this Spline handles More...

TinyVector< int, D >	HalfG
	sign bits at the G/2 boundaries More...

std::vector< bool >	MakeTwoCopies
	flags to unpack sin/cos More...

std::vector< SPOSet::PosType >	kPoints
	kpoints for each unique orbitals. More...

aligned_vector< int >	BandIndexMap
	remap splines to orbitals More...

std::vector< int >	offset
	band offsets used for communication More...

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...

Static Protected Attributes
static const int	D = DIM

Friends
template<class BSPLINESPO >
class	SplineSetReader

struct	BsplineReader

Additional Inherited Members
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 > >

Detailed Description

BsplineSet is the base class for SplineC2C, SplineC2R, SplineR2R.

Its derived template classes manage the storage and evaluation at given precision. BsplineSet also implements a few fallback routines in case optimized implementation is not necessary in the derived class.

Definition at line 34 of file BsplineSet.h.

Constructor & Destructor Documentation

◆ BsplineSet()

BsplineSet ( const std::string & my_name )

inline

Definition at line 59 of file BsplineSet.h.

59 : SPOSet(my_name), MyIndex(0), first_spo(0), last_spo(0) {}

qmcplusplus::BsplineSet::last_spo

size_t last_spo

last index of the SPOs this Spline handles

Definition: BsplineSet.h:43

qmcplusplus::BsplineSet::MyIndex

size_t MyIndex

Index of this adoptor, when multiple adoptors are used for NUMA or distributed cases.

Definition: BsplineSet.h:39

qmcplusplus::BsplineSet::first_spo

size_t first_spo

first index of the SPOs this Spline handles

Definition: BsplineSet.h:41

qmcplusplus::SPOSet::SPOSet

SPOSet(const std::string &my_name)

constructor

Definition: SPOSet.cpp:29

Member Function Documentation

◆ acquireResource()

virtual void acquireResource

inline

acquire a shared resource from collection

Definition at line 532 of file SPOSet.h.

532 {}

◆ createResource()

virtual void createResource

inline

initialize a shared resource and hand it to collection

Definition at line 528 of file SPOSet.h.

528 {}

◆ evaluate_notranspose() [1/3]

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

inlineoverridevirtual

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.

Reimplemented in SplineC2ROMPTarget< ST >, and SplineC2COMPTarget< ST >.

Definition at line 121 of file BsplineSet.h.

References SPOSet::evaluateVGL().

Referenced by HybridRepCplx< SPLINEBASE >::evaluate_notranspose(), and HybridRepReal< SPLINEBASE >::evaluate_notranspose().

   {
     using value_type = ValueMatrix::value_type;
     using grad_type  = GradMatrix::value_type;
     for (int iat = first, i = 0; iat < last; ++iat, ++i)
     {
       ValueVector v(logdet[i], logdet.cols());
       GradVector g(dlogdet[i], dlogdet.cols());
       ValueVector l(d2logdet[i], d2logdet.cols());
       evaluateVGL(P, iat, v, g, l);
     }
   }

◆ evaluate_notranspose() [2/3]

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

inlineoverridevirtual

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

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians

Reimplemented from SPOSet.

Definition at line 188 of file BsplineSet.h.

References SPOSet::evaluateVGH().

   {
     for (int iat = first, i = 0; iat < last; ++iat, ++i)
     {
       ValueVector v(logdet[i], logdet.cols());
       GradVector g(dlogdet[i], dlogdet.cols());
       HessVector h(grad_grad_logdet[i], grad_grad_logdet.cols());
       evaluateVGH(P, iat, v, g, h);
     }
   }

◆ evaluate_notranspose() [3/3]

void evaluate_notranspose	(	const ParticleSet &	P,
		int	first,
		int	last,
		ValueMatrix &	logdet,
		GradMatrix &	dlogdet,
		HessMatrix &	grad_grad_logdet,
		GGGMatrix &	grad_grad_grad_logdet
	)

inlineoverridevirtual

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

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians
grad_grad_grad_logdet	third derivatives

Reimplemented from SPOSet.

Definition at line 204 of file BsplineSet.h.

References SPOSet::evaluateVGHGH().

   {
     for (int iat = first, i = 0; iat < last; ++iat, ++i)
     {
       ValueVector v(logdet[i], logdet.cols());
       GradVector g(dlogdet[i], dlogdet.cols());
       HessVector h(grad_grad_logdet[i], grad_grad_logdet.cols());
       GGGVector gh(grad_grad_grad_logdet[i], grad_grad_grad_logdet.cols());
       evaluateVGHGH(P, iat, v, g, h, gh);
     }
   }

◆ evaluateDetRatios()

void evaluateDetRatios

evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP

Parameters

VP	virtual particle set
psi	values of the SPO, used as a scratch space if needed
psiinv	the row of inverse slater matrix corresponding to the particle moved virtually
ratios	return determinant ratios

Definition at line 47 of file SPOSet.cpp.

 {
   assert(psi.size() == psiinv.size());
   for (int iat = 0; iat < VP.getTotalNum(); ++iat)
   {
     evaluateValue(VP, iat, psi);
     ratios[iat] = simd::dot(psi.data(), psiinv.data(), psi.size());
   }
 }

◆ evaluateGradSource() [1/2]

void evaluateGradSource	(	const ParticleSet &	P,
		int	first,
		int	last,
		const ParticleSet &	source,
		int	iat_src,
		GradMatrix &	gradphi
	)

inlineoverridevirtual

evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
iat_src	source particle index
gradphi	gradients

Reimplemented from SPOSet.

Definition at line 222 of file BsplineSet.h.

   {
     //Do nothing, since Einsplines don't explicitly depend on ion positions.
   }

◆ evaluateGradSource() [2/2]

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
	)

inlineoverridevirtual

evaluate the gradients of values, gradients, laplacians of this single-particle orbital for [first,last) target particles with respect to the given source particle

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
iat_src	source particle index
gradphi	gradients of values
grad_grad_phi	gradients of gradients
grad_lapl_phi	gradients of laplacians

Reimplemented from SPOSet.

Definition at line 232 of file BsplineSet.h.

   {
     //Do nothing, since Einsplines don't explicitly depend on ion positions.
   }

◆ evaluateValue()

virtual void evaluateValue

evaluate the values of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO

◆ evaluateVGH()

void evaluateVGH

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

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
grad_grad_psi	hessians of the SPO

Definition at line 238 of file SPOSet.cpp.

 {
   throw std::runtime_error("Need specialization of " + getClassName() +
                            "::evaluate(P,iat,psi,dpsi,dhpsi) (vector quantities)\n");
 }

◆ evaluateVGHGH()

void evaluateVGHGH

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

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
grad_grad_psi	hessians of the SPO
grad_grad_grad_psi	grad hessians of the SPO

Definition at line 244 of file SPOSet.cpp.

 {
   throw std::runtime_error("Need specialization of " + getClassName() +
                            "::evaluate(P,iat,psi,dpsi,dhpsi,dghpsi) (vector quantities)\n");
 }

◆ evaluateVGL()

virtual void evaluateVGL

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

◆ finalizeConstruction()

virtual void finalizeConstruction

inline

finalize the construction of SPOSet

for example, classes serving accelerators may need to transfer data from host to device after the host side objects are built.

Definition at line 554 of file SPOSet.h.

554 {}

◆ getHalfG()

auto& getHalfG ( ) const

inline

Definition at line 64 of file BsplineSet.h.

References BsplineSet::HalfG.

64 { return HalfG; }

qmcplusplus::BsplineSet::HalfG

TinyVector< int, D > HalfG

sign bits at the G/2 boundaries

Definition: BsplineSet.h:45

◆ getKeyword()

virtual std::string getKeyword ( ) const

pure virtual

Implemented in SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2R< ST >, SplineC2C< ST >, and SplineR2R< ST >.

◆ init_base()

void init_base ( int n )

inline

Definition at line 66 of file BsplineSet.h.

References BsplineSet::BandIndexMap, BsplineSet::kPoints, BsplineSet::MakeTwoCopies, and qmcplusplus::n.

Referenced by SplineC2R< ST >::resizeStorage(), SplineR2R< ST >::resizeStorage(), SplineC2C< ST >::resizeStorage(), SplineC2COMPTarget< ST >::resizeStorage(), and SplineC2ROMPTarget< ST >::resizeStorage().

   {
     kPoints.resize(n);
     MakeTwoCopies.resize(n);
     BandIndexMap.resize(n);
     for (int i = 0; i < n; i++)
       BandIndexMap[i] = i;
   }

◆ isComplex()

virtual bool isComplex ( ) const

pure virtual

Implemented in SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2R< ST >, SplineC2C< ST >, and SplineR2R< ST >.

◆ makeClone()

std::unique_ptr<SPOSet> makeClone ( ) const

overridepure virtual

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

Reimplemented from SPOSet.

Implemented in SplineC2ROMPTarget< ST >, SplineC2COMPTarget< ST >, SplineC2R< ST >, SplineC2C< ST >, and SplineR2R< ST >.

◆ mw_evaluate_notranspose()

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

inlineoverridevirtual

Reimplemented from SPOSet.

Definition at line 139 of file BsplineSet.h.

References RefVectorWithLeader< T >::getLeader(), and SPOSet::mw_evaluateVGL().

   {
     assert(this == &spo_list.getLeader());
     using value_type = ValueMatrix::value_type;
     using grad_type  = GradMatrix::value_type;
 
     const size_t nw = spo_list.size();
     std::vector<ValueVector> mw_psi_v;
     std::vector<GradVector> mw_dpsi_v;
     std::vector<ValueVector> mw_d2psi_v;
     RefVector<ValueVector> psi_v_list;
     RefVector<GradVector> dpsi_v_list;
     RefVector<ValueVector> d2psi_v_list;
     mw_psi_v.reserve(nw);
     mw_dpsi_v.reserve(nw);
     mw_d2psi_v.reserve(nw);
     psi_v_list.reserve(nw);
     dpsi_v_list.reserve(nw);
     d2psi_v_list.reserve(nw);
 
     for (int iat = first, i = 0; iat < last; ++iat, ++i)
     {
       mw_psi_v.clear();
       mw_dpsi_v.clear();
       mw_d2psi_v.clear();
       psi_v_list.clear();
       dpsi_v_list.clear();
       d2psi_v_list.clear();
 
       for (int iw = 0; iw < nw; iw++)
       {
         mw_psi_v.emplace_back(logdet_list[iw].get()[i], logdet_list[iw].get().cols());
         mw_dpsi_v.emplace_back(dlogdet_list[iw].get()[i], dlogdet_list[iw].get().cols());
         mw_d2psi_v.emplace_back(d2logdet_list[iw].get()[i], d2logdet_list[iw].get().cols());
         psi_v_list.push_back(mw_psi_v.back());
         dpsi_v_list.push_back(mw_dpsi_v.back());
         d2psi_v_list.push_back(mw_d2psi_v.back());
       }
 
       mw_evaluateVGL(spo_list, P_list, iat, psi_v_list, dpsi_v_list, d2psi_v_list);
     }
   }

◆ mw_evaluateDetRatios()

void mw_evaluateDetRatios

evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers

Parameters

spo_list	the list of SPOSet pointers in a walker batch
vp_list	a list of virtual particle sets in a walker batch
psi_list	a list of values of the SPO, used as a scratch space if needed
invRow_ptr_list	a list of pointers to the rows of inverse slater matrix corresponding to the particles moved virtually
ratios_list	a list of returning determinant ratios

Definition at line 69 of file SPOSet.cpp.

 {
   assert(this == &spo_list.getLeader());
   for (int iw = 0; iw < spo_list.size(); iw++)
   {
     Vector<ValueType> invRow(const_cast<ValueType*>(invRow_ptr_list[iw]), psi_list[iw].get().size());
     spo_list[iw].evaluateDetRatios(vp_list[iw], psi_list[iw], invRow, ratios_list[iw]);
   }
 }

◆ mw_evaluateVGL()

void mw_evaluateVGL

evaluate the values, gradients and laplacians of this single-particle orbital sets of multiple walkers

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
psi_v_list	the list of value vector pointers in a walker batch
dpsi_v_list	the list of gradient vector pointers in a walker batch
d2psi_v_list	the list of laplacian vector pointers in a walker batch

Definition at line 93 of file SPOSet.cpp.

 {
   assert(this == &spo_list.getLeader());
   for (int iw = 0; iw < spo_list.size(); iw++)
     spo_list[iw].evaluateVGL(P_list[iw], iat, psi_v_list[iw], dpsi_v_list[iw], d2psi_v_list[iw]);
 }

◆ mw_evaluateVGLandDetRatioGrads()

void mw_evaluateVGLandDetRatioGrads

evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers.

Device data of phi_vgl_v must be up-to-date upon return

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
phi_vgl_v	orbital values, gradients and laplacians of all the walkers
psi_ratio_grads_v	determinant ratio and grads of all the walkers

Definition at line 126 of file SPOSet.cpp.

 {
   assert(this == &spo_list.getLeader());
   assert(phi_vgl_v.size(0) == DIM_VGL);
   assert(phi_vgl_v.size(1) == spo_list.size());
   const size_t nw             = spo_list.size();
   const size_t norb_requested = phi_vgl_v.size(2);
   GradVector dphi_v(norb_requested);
   for (int iw = 0; iw < nw; iw++)
   {
     ValueVector phi_v(phi_vgl_v.data_at(0, iw, 0), norb_requested);
     ValueVector d2phi_v(phi_vgl_v.data_at(4, iw, 0), norb_requested);
     spo_list[iw].evaluateVGL(P_list[iw], iat, phi_v, dphi_v, d2phi_v);
 
     ratios[iw] = simd::dot(invRow_ptr_list[iw], phi_v.data(), norb_requested);
     grads[iw]  = simd::dot(invRow_ptr_list[iw], dphi_v.data(), norb_requested) / ratios[iw];
 
     // transpose the array of gradients to SoA in phi_vgl_v
     for (size_t idim = 0; idim < DIM; idim++)
     {
       ValueType* phi_g = phi_vgl_v.data_at(idim + 1, iw, 0);
       for (size_t iorb = 0; iorb < norb_requested; iorb++)
         phi_g[iorb] = dphi_v[iorb][idim];
     }
   }
   phi_vgl_v.updateTo();
 }

◆ releaseResource()

virtual void releaseResource

inline

return a shared resource to collection

Definition at line 536 of file SPOSet.h.

536 {}

◆ remap_kpoints()

int remap_kpoints ( )

inline

remap kpoints to group general kpoints & special kpoints

Definition at line 76 of file BsplineSet.h.

References BsplineSet::BandIndexMap, BsplineSet::kPoints, and BsplineSet::MakeTwoCopies.

Referenced by SplineC2R< ST >::resize_kpoints(), and SplineC2ROMPTarget< ST >::resize_kpoints().

   {
     std::vector<SPOSet::PosType> k_copy(kPoints);
     const int nk = kPoints.size();
     int nCB      = 0;
     //two pass
     for (int i = 0; i < nk; ++i)
     {
       if (MakeTwoCopies[i])
       {
         kPoints[nCB]        = k_copy[i];
         BandIndexMap[nCB++] = i;
       }
     }
     int nRealBands = nCB;
     for (int i = 0; i < nk; ++i)
     {
       if (!MakeTwoCopies[i])
       {
         kPoints[nRealBands]        = k_copy[i];
         BandIndexMap[nRealBands++] = i;
       }
     }
     return nCB; //return the number of complex bands
   }

◆ setOrbitalSetSize()

void setOrbitalSetSize ( int norbs )

inlineoverridevirtual

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 119 of file BsplineSet.h.

References SPOSet::OrbitalSetSize.

119 { OrbitalSetSize = norbs; }

qmcplusplus::SPOSet::OrbitalSetSize

IndexType OrbitalSetSize

number of Single-particle orbitals

Definition: SPOSet.h:566

Friends And Related Function Documentation

◆ BsplineReader

friend struct BsplineReader

friend

Definition at line 246 of file BsplineSet.h.

◆ SplineSetReader

friend class SplineSetReader

friend

Definition at line 245 of file BsplineSet.h.

Member Data Documentation

◆ BandIndexMap

aligned_vector<int> BandIndexMap

protected

remap splines to orbitals

Definition at line 54 of file BsplineSet.h.

Referenced by BsplineSet::init_base(), and BsplineSet::remap_kpoints().

◆ D

const int D = DIM

staticprotected

Definition at line 37 of file BsplineSet.h.

Referenced by SplineR2R< ST >::convertPos().

◆ first_spo

size_t first_spo

protected

first index of the SPOs this Spline handles

Definition at line 41 of file BsplineSet.h.

◆ HalfG

TinyVector<int, D> HalfG

protected

sign bits at the G/2 boundaries

Definition at line 45 of file BsplineSet.h.

Referenced by SplineR2R< ST >::convertPos(), BsplineSet::getHalfG(), and SplineR2R< ST >::resizeStorage().

◆ kPoints

std::vector<SPOSet::PosType> kPoints

protected

kpoints for each unique orbitals.

Note: for historic reason, this sign is opposite to what was used in DFT when orbitals were generated. Changing the sign requires updating all the evaluation code.

Definition at line 52 of file BsplineSet.h.

Referenced by SplineC2R< ST >::gather_tables(), SplineR2R< ST >::gather_tables(), SplineC2C< ST >::gather_tables(), SplineC2COMPTarget< ST >::gather_tables(), SplineC2ROMPTarget< ST >::gather_tables(), BsplineSet::init_base(), BsplineSet::remap_kpoints(), SplineC2R< ST >::resize_kpoints(), SplineC2C< ST >::resize_kpoints(), SplineC2COMPTarget< ST >::resize_kpoints(), and SplineC2ROMPTarget< ST >::resize_kpoints().

◆ last_spo

size_t last_spo

protected

last index of the SPOs this Spline handles

Definition at line 43 of file BsplineSet.h.

◆ MakeTwoCopies

std::vector<bool> MakeTwoCopies

protected

flags to unpack sin/cos

Definition at line 47 of file BsplineSet.h.

Referenced by BsplineSet::init_base(), and BsplineSet::remap_kpoints().

◆ MyIndex

size_t MyIndex

protected

Index of this adoptor, when multiple adoptors are used for NUMA or distributed cases.

Definition at line 39 of file BsplineSet.h.

◆ offset

std::vector<int> offset

protected

band offsets used for communication

Definition at line 56 of file BsplineSet.h.

Referenced by SplineC2R< ST >::gather_tables(), SplineR2R< ST >::gather_tables(), SplineC2C< ST >::gather_tables(), SplineC2COMPTarget< ST >::gather_tables(), and SplineC2ROMPTarget< ST >::gather_tables().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/BsplineSet.h

Public Member Functions

Protected Attributes

Static Protected Attributes

Friends

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ BsplineSet()

Member Function Documentation

◆ acquireResource()

◆ createResource()

◆ evaluate_notranspose() [1/3]

◆ evaluate_notranspose() [2/3]

◆ evaluate_notranspose() [3/3]

◆ evaluateDetRatios()

◆ evaluateGradSource() [1/2]

◆ evaluateGradSource() [2/2]

◆ evaluateValue()

◆ evaluateVGH()

◆ evaluateVGHGH()

◆ evaluateVGL()

◆ finalizeConstruction()

◆ getHalfG()

◆ getKeyword()

◆ init_base()

◆ isComplex()

◆ makeClone()

◆ mw_evaluate_notranspose()

◆ mw_evaluateDetRatios()

◆ mw_evaluateVGL()

◆ mw_evaluateVGLandDetRatioGrads()

◆ releaseResource()

◆ remap_kpoints()

◆ setOrbitalSetSize()

Friends And Related Function Documentation

◆ BsplineReader

◆ SplineSetReader

Member Data Documentation

◆ BandIndexMap

◆ D

◆ first_spo

◆ HalfG

◆ kPoints

◆ last_spo

◆ MakeTwoCopies

◆ MyIndex

◆ offset