A localized basis set derived from BasisSetBase<typename COT::ValueType> More...

Collaboration diagram for SoaCuspCorrection:

Public Member Functions
	SoaCuspCorrection (ParticleSet &ions, ParticleSet &els, size_t norbs)
	constructor More...

	SoaCuspCorrection (const SoaCuspCorrection &a)
	copy constructor More...

void	evaluateVGL (const ParticleSet &P, int iat, VGLVector &vgl)
	compute VGL More...

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

void	evaluate_vgl (const ParticleSet &P, int iat, int idx, ValueMatrix &psi, GradMatrix &dpsi, ValueMatrix &d2psi)

void	evaluateV (const ParticleSet &P, int iat, ValueVector &psi)
	compute values for the iat-paricle move More...

void	add (int icenter, std::unique_ptr< COT > aos)
	add a new set of Centered Atomic Orbitals More...

void	addVGL (const ParticleSet &P, int iat, VGLVector &vgl)

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

void	add_vgl (const ParticleSet &P, int iat, int idx, ValueMatrix &vals, GradMatrix &dpsi, ValueMatrix &d2psi)

void	add_vector_vgl (const ParticleSet &P, int iat, ValueVector &vals, GradVector &dpsi, ValueVector &d2psi)

Private Types
using	ValueType = QMCTraits::ValueType

using	RealType = QMCTraits::RealType

using	VGLVector = VectorSoaContainer< ValueType, 5 >

using	ValueMatrix = SPOSet::ValueMatrix

using	GradMatrix = SPOSet::GradMatrix

using	GradVector = SPOSet::GradVector

using	ValueVector = SPOSet::ValueVector

using	PosType = ParticleSet::PosType

using	COT = CuspCorrectionAtomicBasis< RealType >
	COMPLEX WON'T WORK. More...

Private Attributes
size_t	NumCenters
	number of centers, e.g., ions More...

size_t	NumTargets
	number of quantum particles More...

const int	myTableIndex
	number of quantum particles More...

const size_t	MaxOrbSize
	Maximal number of supported MOs this is not the AO basis because cusp correction is applied on the MO directly. More...

std::vector< std::shared_ptr< const COT > >	LOBasisSet
	container of the unique pointers to the Atomic Orbitals More...

Matrix< RealType >	myVGL

Detailed Description

A localized basis set derived from BasisSetBase<typename COT::ValueType>

This class performs the evaluation of the basis functions and their derivatives for each of the N-particles in a configuration. The template parameter COT denotes Centered-Orbital-Type which provides a set of localized orbitals associated with a center.

Definition at line 33 of file SoaCuspCorrection.h.

Member Typedef Documentation

◆ COT

using COT = CuspCorrectionAtomicBasis<RealType>

private

COMPLEX WON'T WORK.

Definition at line 56 of file SoaCuspCorrection.h.

◆ GradMatrix

using GradMatrix = SPOSet::GradMatrix

private

Definition at line 39 of file SoaCuspCorrection.h.

◆ GradVector

using GradVector = SPOSet::GradVector

private

Definition at line 40 of file SoaCuspCorrection.h.

◆ PosType

using PosType = ParticleSet::PosType

private

Definition at line 42 of file SoaCuspCorrection.h.

◆ RealType

using RealType = QMCTraits::RealType

private

Definition at line 36 of file SoaCuspCorrection.h.

◆ ValueMatrix

using ValueMatrix = SPOSet::ValueMatrix

private

Definition at line 38 of file SoaCuspCorrection.h.

◆ ValueType

using ValueType = QMCTraits::ValueType

private

Definition at line 35 of file SoaCuspCorrection.h.

◆ ValueVector

using ValueVector = SPOSet::ValueVector

private

Definition at line 41 of file SoaCuspCorrection.h.

◆ VGLVector

using VGLVector = VectorSoaContainer<ValueType, 5>

private

Definition at line 37 of file SoaCuspCorrection.h.

Constructor & Destructor Documentation

◆ SoaCuspCorrection() [1/2]

SoaCuspCorrection	(	ParticleSet &	ions,
		ParticleSet &	els,
		size_t	norbs
	)

constructor

Parameters

ions	ionic system
els	electronic system
norbs	the number of orbitals this cusp correction may serve

Definition at line 20 of file SoaCuspCorrection.cpp.

References ParticleSet::getTotalNum(), SoaCuspCorrection::LOBasisSet, SoaCuspCorrection::MaxOrbSize, SoaCuspCorrection::myVGL, SoaCuspCorrection::NumCenters, SoaCuspCorrection::NumTargets, and Matrix< T, Alloc >::resize().

     : myTableIndex(els.addTable(ions)), MaxOrbSize(norbs)
 {
   NumCenters = ions.getTotalNum();
   NumTargets = els.getTotalNum();
   LOBasisSet.resize(NumCenters);
   myVGL.resize(5, MaxOrbSize);
 }

◆ SoaCuspCorrection() [2/2]

SoaCuspCorrection ( const SoaCuspCorrection & a )

default

copy constructor

Member Function Documentation

◆ add()

void add	(	int	icenter,
		std::unique_ptr< COT >	aos
	)

add a new set of Centered Atomic Orbitals

Parameters

icenter	the index of the center
aos	a set of Centered Atomic Orbitals

Definition at line 150 of file SoaCuspCorrection.cpp.

References SoaCuspCorrection::LOBasisSet, and SoaCuspCorrection::MaxOrbSize.

Referenced by qmcplusplus::applyCuspCorrection().

 {
   assert(MaxOrbSize == aos->getNumOrbs() && "All the centers should support the same number of orbitals!");
   LOBasisSet[icenter].reset(aos.release());
 }

◆ add_vector_vgl()

void add_vector_vgl	(	const ParticleSet &	P,
		int	iat,
		ValueVector &	vals,
		GradVector &	dpsi,
		ValueVector &	d2psi
	)

inline

Definition at line 108 of file SoaCuspCorrection.h.

References SoaCuspCorrection::evaluate_vgl().

Referenced by LCAOrbitalSetWithCorrection::evaluateVGL().

   {
     evaluate_vgl(P, iat, vals, dpsi, d2psi);
   }

◆ add_vgl()

void add_vgl	(	const ParticleSet &	P,
		int	iat,
		int	idx,
		ValueMatrix &	vals,
		GradMatrix &	dpsi,
		ValueMatrix &	d2psi
	)

inline

Definition at line 104 of file SoaCuspCorrection.h.

References SoaCuspCorrection::evaluate_vgl().

Referenced by LCAOrbitalSetWithCorrection::evaluate_notranspose().

   {
     evaluate_vgl(P, iat, idx, vals, dpsi, d2psi);
   }

◆ addV()

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

inline

Definition at line 103 of file SoaCuspCorrection.h.

References SoaCuspCorrection::evaluateV().

Referenced by LCAOrbitalSetWithCorrection::evaluateValue().

103 { evaluateV(P, iat, psi); }

qmcplusplus::SoaCuspCorrection::evaluateV

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

compute values for the iat-paricle move

Definition: SoaCuspCorrection.cpp:128

◆ addVGL()

void addVGL	(	const ParticleSet &	P,
		int	iat,
		VGLVector &	vgl
	)

inline

Definition at line 102 of file SoaCuspCorrection.h.

References SoaCuspCorrection::evaluateVGL().

102 { evaluateVGL(P, iat, vgl); }

qmcplusplus::SoaCuspCorrection::evaluateVGL

void evaluateVGL(const ParticleSet &P, int iat, VGLVector &vgl)

compute VGL

Definition: SoaCuspCorrection.cpp:31

◆ evaluate_vgl() [1/2]

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

Definition at line 65 of file SoaCuspCorrection.cpp.

References ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), SoaCuspCorrection::LOBasisSet, SoaCuspCorrection::MaxOrbSize, SoaCuspCorrection::myTableIndex, SoaCuspCorrection::myVGL, and SoaCuspCorrection::NumCenters.

Referenced by SoaCuspCorrection::add_vector_vgl(), and SoaCuspCorrection::add_vgl().

 {
   assert(MaxOrbSize >= psi.size());
   myVGL = 0.0;
 
   const auto& d_table = P.getDistTableAB(myTableIndex);
   const auto& dist    = (P.getActivePtcl() == iat) ? d_table.getTempDists() : d_table.getDistRow(iat);
   const auto& displ   = (P.getActivePtcl() == iat) ? d_table.getTempDispls() : d_table.getDisplRow(iat);
   for (int c = 0; c < NumCenters; c++)
     if (LOBasisSet[c])
       LOBasisSet[c]->evaluate_vgl(dist[c], displ[c], myVGL[0], myVGL[1], myVGL[2], myVGL[3], myVGL[4]);
 
   const auto v_in  = myVGL[0];
   const auto gx_in = myVGL[1];
   const auto gy_in = myVGL[2];
   const auto gz_in = myVGL[3];
   const auto l_in  = myVGL[4];
   for (size_t i = 0; i < psi.size(); ++i)
   {
     psi[i] += v_in[i];
     dpsi[i][0] += gx_in[i];
     dpsi[i][1] += gy_in[i];
     dpsi[i][2] += gz_in[i];
     d2psi[i] += l_in[i];
   }
 }

◆ evaluate_vgl() [2/2]

void evaluate_vgl	(	const ParticleSet &	P,
		int	iat,
		int	idx,
		ValueMatrix &	psi,
		GradMatrix &	dpsi,
		ValueMatrix &	d2psi
	)

Definition at line 96 of file SoaCuspCorrection.cpp.

References ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), SoaCuspCorrection::LOBasisSet, SoaCuspCorrection::MaxOrbSize, SoaCuspCorrection::myTableIndex, SoaCuspCorrection::myVGL, and SoaCuspCorrection::NumCenters.

 {
   assert(MaxOrbSize >= psi.cols());
   myVGL = 0.0;
 
   const auto& d_table = P.getDistTableAB(myTableIndex);
   const auto& dist    = (P.getActivePtcl() == iat) ? d_table.getTempDists() : d_table.getDistRow(iat);
   const auto& displ   = (P.getActivePtcl() == iat) ? d_table.getTempDispls() : d_table.getDisplRow(iat);
   for (int c = 0; c < NumCenters; c++)
     if (LOBasisSet[c])
       LOBasisSet[c]->evaluate_vgl(dist[c], displ[c], myVGL[0], myVGL[1], myVGL[2], myVGL[3], myVGL[4]);
 
   const auto v_in  = myVGL[0];
   const auto gx_in = myVGL[1];
   const auto gy_in = myVGL[2];
   const auto gz_in = myVGL[3];
   const auto l_in  = myVGL[4];
   for (size_t i = 0; i < psi.cols(); ++i)
   {
     psi[idx][i] += v_in[i];
     dpsi[idx][i][0] += gx_in[i];
     dpsi[idx][i][1] += gy_in[i];
     dpsi[idx][i][2] += gz_in[i];
     d2psi[idx][i] += l_in[i];
   }
 }

◆ evaluateV()

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

compute values for the iat-paricle move

Always uses getTempDists() and getTempDispls()

Definition at line 128 of file SoaCuspCorrection.cpp.

References OMPstd::fill_n(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), SoaCuspCorrection::LOBasisSet, SoaCuspCorrection::MaxOrbSize, SoaCuspCorrection::myTableIndex, SoaCuspCorrection::myVGL, SoaCuspCorrection::NumCenters, and Matrix< T, Alloc >::size().

Referenced by SoaCuspCorrection::addV().

 {
   assert(MaxOrbSize >= psi.size());
   ValueType* tmp_vals = myVGL[0];
 
   std::fill_n(tmp_vals, myVGL.size(), 0.0);
 
   const auto& d_table = P.getDistTableAB(myTableIndex);
   const auto& dist    = (P.getActivePtcl() == iat) ? d_table.getTempDists() : d_table.getDistRow(iat);
 
   //THIS IS SERIAL, only way to avoid this is to use myVGL
   for (int c = 0; c < NumCenters; c++)
     if (LOBasisSet[c])
       LOBasisSet[c]->evaluate(dist[c], tmp_vals);
 
   { //collect
     const auto v_in = myVGL[0];
     for (size_t i = 0; i < psi.size(); ++i)
       psi[i] += v_in[i];
   }
 }

◆ evaluateVGL()

void evaluateVGL	(	const ParticleSet &	P,
		int	iat,
		VGLVector &	vgl
	)

inline

compute VGL

Parameters

P	quantum particleset
iat	active particle
vgl	Matrix(5,BasisSetSize)
trialMove	if true, use getTempDists()/getTempDispls()

Definition at line 31 of file SoaCuspCorrection.cpp.

References VectorSoaContainer< T, D, Alloc >::data(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), DistanceTableAB::getTempDists(), SoaCuspCorrection::LOBasisSet, SoaCuspCorrection::MaxOrbSize, SoaCuspCorrection::myTableIndex, SoaCuspCorrection::myVGL, SoaCuspCorrection::NumCenters, and VectorSoaContainer< T, D, Alloc >::size().

Referenced by SoaCuspCorrection::addVGL().

 {
   assert(MaxOrbSize >= vgl.size());
   myVGL = 0.0;
 
   const auto& d_table = P.getDistTableAB(myTableIndex);
   const auto& dist    = (P.getActivePtcl() == iat) ? d_table.getTempDists() : d_table.getDistRow(iat);
   const auto& displ   = (P.getActivePtcl() == iat) ? d_table.getTempDispls() : d_table.getDisplRow(iat);
   for (int c = 0; c < NumCenters; c++)
     if (LOBasisSet[c])
       LOBasisSet[c]->evaluate_vgl(dist[c], displ[c], myVGL[0], myVGL[1], myVGL[2], myVGL[3], myVGL[4]);
 
   {
     const auto v_in  = myVGL[0];
     const auto gx_in = myVGL[1];
     const auto gy_in = myVGL[2];
     const auto gz_in = myVGL[3];
     const auto l_in  = myVGL[4];
     auto v_out       = vgl.data(0);
     auto gx_out      = vgl.data(1);
     auto gy_out      = vgl.data(2);
     auto gz_out      = vgl.data(3);
     auto l_out       = vgl.data(4);
     for (size_t i = 0; i < vgl.size(); ++i)
     {
       v_out[i] += v_in[i];
       gx_out[i] += gx_in[i];
       gy_out[i] += gy_in[i];
       gz_out[i] += gz_in[i];
       l_out[i] += l_in[i];
     }
   }
 }

Member Data Documentation

◆ LOBasisSet

std::vector<std::shared_ptr<const COT> > LOBasisSet

private

container of the unique pointers to the Atomic Orbitals

size of LOBasisSet = number of centers (atoms) should use unique_ptr once COT is fixed for better performance

Definition at line 63 of file SoaCuspCorrection.h.

Referenced by SoaCuspCorrection::add(), SoaCuspCorrection::evaluate_vgl(), SoaCuspCorrection::evaluateV(), SoaCuspCorrection::evaluateVGL(), and SoaCuspCorrection::SoaCuspCorrection().

◆ MaxOrbSize

const size_t MaxOrbSize

private

Maximal number of supported MOs this is not the AO basis because cusp correction is applied on the MO directly.

Definition at line 53 of file SoaCuspCorrection.h.

Referenced by SoaCuspCorrection::add(), SoaCuspCorrection::evaluate_vgl(), SoaCuspCorrection::evaluateV(), SoaCuspCorrection::evaluateVGL(), and SoaCuspCorrection::SoaCuspCorrection().

◆ myTableIndex

const int myTableIndex

private

number of quantum particles

Definition at line 49 of file SoaCuspCorrection.h.

Referenced by SoaCuspCorrection::evaluate_vgl(), SoaCuspCorrection::evaluateV(), and SoaCuspCorrection::evaluateVGL().

◆ myVGL

Matrix<RealType> myVGL

private

Definition at line 65 of file SoaCuspCorrection.h.

Referenced by SoaCuspCorrection::evaluate_vgl(), SoaCuspCorrection::evaluateV(), SoaCuspCorrection::evaluateVGL(), and SoaCuspCorrection::SoaCuspCorrection().

◆ NumCenters

size_t NumCenters

private

number of centers, e.g., ions

Definition at line 45 of file SoaCuspCorrection.h.

Referenced by SoaCuspCorrection::evaluate_vgl(), SoaCuspCorrection::evaluateV(), SoaCuspCorrection::evaluateVGL(), and SoaCuspCorrection::SoaCuspCorrection().

◆ NumTargets

size_t NumTargets

private

number of quantum particles

Definition at line 47 of file SoaCuspCorrection.h.

Referenced by SoaCuspCorrection::SoaCuspCorrection().

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

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

Public Member Functions

Private Types

Private Attributes

Detailed Description

Member Typedef Documentation

◆ COT

◆ GradMatrix

◆ GradVector

◆ PosType

◆ RealType

◆ ValueMatrix

◆ ValueType

◆ ValueVector

◆ VGLVector

Constructor & Destructor Documentation

◆ SoaCuspCorrection() [1/2]

◆ SoaCuspCorrection() [2/2]

Member Function Documentation

◆ add()

◆ add_vector_vgl()

◆ add_vgl()

◆ addV()

◆ addVGL()

◆ evaluate_vgl() [1/2]

◆ evaluate_vgl() [2/2]

◆ evaluateV()

◆ evaluateVGL()

Member Data Documentation

◆ LOBasisSet

◆ MaxOrbSize

◆ myTableIndex

◆ myVGL

◆ NumCenters

◆ NumTargets