A localized basis set derived from SoaBasisSetBase<ORBT> More...

Inheritance diagram for SoaLocalizedBasisSet< COT, ORBT >:

Collaboration diagram for SoaLocalizedBasisSet< COT, ORBT >:

Classes
struct	SoaLocalizedBSetMultiWalkerMem

Public Types
using	RealType = typename COT::RealType

using	BaseType = SoaBasisSetBase< ORBT >

using	ValueType = QMCTraits::ValueType

using	vgl_type = typename BaseType::vgl_type

using	vgh_type = typename BaseType::vgh_type

using	vghgh_type = typename BaseType::vghgh_type

using	PosType = typename ParticleSet::PosType

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

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

Public Types inherited from SoaBasisSetBase< ORBT >
using	value_type = ORBT

using	vgl_type = VectorSoaContainer< ORBT, OHMMS_DIM+2 >

using	vgh_type = VectorSoaContainer< ORBT, 10 >

using	vghgh_type = VectorSoaContainer< ORBT, 20 >

using	ValueType = QMCTraits::ValueType

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

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

Public Member Functions
	SoaLocalizedBasisSet (ParticleSet &ions, ParticleSet &els)
	constructor More...

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

BaseType *	makeClone () const override
	makeClone More...

void	setPBCParams (const TinyVector< int, 3 > &PBCImages, const TinyVector< double, 3 > Sup_Twist, const Vector< ValueType, OffloadPinnedAllocator< ValueType >> &phase_factor, const Array< RealType, 2, OffloadPinnedAllocator< RealType >> &pbc_displacements)
	set Number of periodic Images to evaluate the orbitals. More...

void	setBasisSetSize (int nbs) override
	set BasisSetSize and allocate mVGL container More...

void	queryOrbitalsForSType (const std::vector< bool > &corrCenter, std::vector< bool > &is_s_orbital) const override
	Determine which orbitals are S-type. More...

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

void	mw_evaluateValue (const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &basis_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVArray &v) override
	compute V using packed array with all walkers More...

void	mw_evaluateValueVPs (const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &basis_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, OffloadMWVArray &v) override
	compute V using packed array with all walkers More...

void	mw_evaluateVGL (const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &basis_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVGLArray &vgl) override
	compute VGL using packed array with all walkers More...

void	evaluateVGH (const ParticleSet &P, int iat, vgh_type &vgh) override
	compute VGH More...

void	evaluateVGHGH (const ParticleSet &P, int iat, vghgh_type &vghgh) override
	compute VGHGH More...

void	evaluateV (const ParticleSet &P, int iat, ORBT *restrict vals) override
	compute values for the iat-paricle move More...

void	evaluateGradSourceV (const ParticleSet &P, int iat, const ParticleSet &ions, int jion, vgl_type &vgl) override

void	evaluateGradSourceVGL (const ParticleSet &P, int iat, const ParticleSet &ions, int jion, vghgh_type &vghgh) override

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

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

void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &basisset_list) const override
	acquire a shared resource from collection More...

void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &basisset_list) const override
	return a shared resource to collection More...

Public Member Functions inherited from SoaBasisSetBase< ORBT >
virtual	~SoaBasisSetBase ()=default

int	getBasisSetSize ()

virtual void	evaluateVGL (const ParticleSet &P, int iat, vgl_type &vgl)=0

virtual void	evaluateVGH (const ParticleSet &P, int iat, vgh_type &vgh)=0

virtual void	evaluateVGHGH (const ParticleSet &P, int iat, vghgh_type &vghgh)=0

virtual void	evaluateGradSourceV (const ParticleSet &P, int iat, const ParticleSet &ions, int jion, vgl_type &vgl)=0

virtual void	evaluateGradSourceVGL (const ParticleSet &P, int iat, const ParticleSet &ions, int jion, vghgh_type &vghgh)=0

virtual bool	is_S_orbital (int mo_idx, int ao_idx)

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

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

Static Public Member Functions
static RefVectorWithLeader< COT >	extractOneSpeciesBasisRefList (const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &basisset_list, int id)
	helper function for extracting a list of atomic basis sets for a single species (indexed by `id`) from a list of basis sets More...

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

size_t	NumTargets
	number of quantum particles More...

const ParticleSet &	ions_
	ion particle set More...

const int	myTableIndex
	number of quantum particles More...

PosType	SuperTwist
	Global Coordinate of Supertwist read from HDF5. More...

std::vector< size_t >	BasisOffset
	container to store the offsets of the basis functions for each center Due to potential reordering of ions, offsets can be in any order. More...

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

Public Attributes inherited from SoaBasisSetBase< ORBT >
int	BasisSetSize
	size of the basis set More...

Private Attributes
ResourceHandle< SoaLocalizedBSetMultiWalkerMem >	mw_mem_handle_
	multi walker resource handle More...

Detailed Description

template<class COT, typename ORBT>
class qmcplusplus::SoaLocalizedBasisSet< COT, ORBT >

A localized basis set derived from SoaBasisSetBase<ORBT>

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. The template parameter ORBT denotes the orbital value return type

Definition at line 37 of file SoaLocalizedBasisSet.h.

Member Typedef Documentation

◆ BaseType

using BaseType = SoaBasisSetBase<ORBT>

Definition at line 41 of file SoaLocalizedBasisSet.h.

◆ OffloadMWVArray

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

Definition at line 49 of file SoaLocalizedBasisSet.h.

◆ OffloadMWVGLArray

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

Definition at line 48 of file SoaLocalizedBasisSet.h.

◆ PosType

using PosType = typename ParticleSet::PosType

Definition at line 47 of file SoaLocalizedBasisSet.h.

◆ RealType

using RealType = typename COT::RealType

Definition at line 40 of file SoaLocalizedBasisSet.h.

◆ ValueType

using ValueType = QMCTraits::ValueType

Definition at line 42 of file SoaLocalizedBasisSet.h.

◆ vgh_type

using vgh_type = typename BaseType::vgh_type

Definition at line 45 of file SoaLocalizedBasisSet.h.

◆ vghgh_type

using vghgh_type = typename BaseType::vghgh_type

Definition at line 46 of file SoaLocalizedBasisSet.h.

◆ vgl_type

using vgl_type = typename BaseType::vgl_type

Definition at line 44 of file SoaLocalizedBasisSet.h.

Constructor & Destructor Documentation

◆ SoaLocalizedBasisSet() [1/2]

SoaLocalizedBasisSet	(	ParticleSet &	ions,
		ParticleSet &	els
	)

constructor

Parameters

ions	ionic system
els	electronic system

Definition at line 95 of file SoaLocalizedBasisSet.cpp.

References SoaLocalizedBasisSet< COT, ORBT >::BasisOffset, SoaBasisSetBase< ORBT >::BasisSetSize, ParticleSet::getSpeciesSet(), SpeciesSet::getTotalNum(), ParticleSet::getTotalNum(), SoaLocalizedBasisSet< COT, ORBT >::LOBasisSet, qmcplusplus::NEED_FULL_TABLE_ANYTIME, qmcplusplus::NEED_VP_FULL_TABLE_ON_HOST, SoaLocalizedBasisSet< COT, ORBT >::NumCenters, and SoaLocalizedBasisSet< COT, ORBT >::NumTargets.

     : ions_(ions),
       myTableIndex(els.addTable(ions, DTModes::NEED_FULL_TABLE_ANYTIME | DTModes::NEED_VP_FULL_TABLE_ON_HOST)),
       SuperTwist(0.0)
 {
   NumCenters = ions.getTotalNum();
   NumTargets = els.getTotalNum();
   LOBasisSet.resize(ions.getSpeciesSet().getTotalNum());
   BasisOffset.resize(NumCenters + 1);
   BasisSetSize = 0;
 }

◆ SoaLocalizedBasisSet() [2/2]

SoaLocalizedBasisSet ( const SoaLocalizedBasisSet< COT, ORBT > & a )

copy constructor

Definition at line 108 of file SoaLocalizedBasisSet.cpp.

References SoaLocalizedBasisSet< COT, ORBT >::LOBasisSet.

     : SoaBasisSetBase<ORBT>(a),
       NumCenters(a.NumCenters),
       NumTargets(a.NumTargets),
       ions_(a.ions_),
       myTableIndex(a.myTableIndex),
       SuperTwist(a.SuperTwist),
       BasisOffset(a.BasisOffset)
 {
   LOBasisSet.reserve(a.LOBasisSet.size());
   for (auto& elem : a.LOBasisSet)
     LOBasisSet.push_back(std::make_unique<COT>(*elem));
 }

Member Function Documentation

◆ acquireResource()

void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &	basisset_list
	)		const

override

acquire a shared resource from collection

Definition at line 48 of file SoaLocalizedBasisSet.cpp.

References ResourceCollection::lendResource().

 {
   auto& loc_basis_leader = basisset_list.template getCastedLeader<SoaLocalizedBasisSet<COT, ORBT>>();
   assert(this == &loc_basis_leader);
   loc_basis_leader.mw_mem_handle_ = collection.lendResource<SoaLocalizedBSetMultiWalkerMem>();
   // need to cast to SoaLocalizedBasisSet to access LOBasisSet (atomic basis)
   auto& basisset_leader = loc_basis_leader.LOBasisSet;
   for (int i = 0; i < basisset_leader.size(); i++)
   {
     const auto one_species_basis_list(extractOneSpeciesBasisRefList(basisset_list, i));
     basisset_leader[i]->acquireResource(collection, one_species_basis_list);
   }
 }

◆ 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 532 of file SoaLocalizedBasisSet.cpp.

 {
   LOBasisSet[icenter] = std::move(aos);
 }

◆ createResource()

void createResource ( ResourceCollection & collection ) const

overridevirtual

initialize a shared resource and hand it to collection

Reimplemented from SoaBasisSetBase< ORBT >.

Definition at line 41 of file SoaLocalizedBasisSet.cpp.

References ResourceCollection::addResource().

 {
   collection.addResource(std::make_unique<SoaLocalizedBSetMultiWalkerMem>());
   for (int i = 0; i < LOBasisSet.size(); i++)
     LOBasisSet[i]->createResource(collection);
 }

◆ evaluateGradSourceV()

void evaluateGradSourceV	(	const ParticleSet &	P,
		int	iat,
		const ParticleSet &	ions,
		int	jion,
		vgl_type &	vgl
	)

override

Definition at line 418 of file SoaLocalizedBasisSet.cpp.

References ParticleSet::activeR(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), ParticleSet::getLattice(), and DistanceTableAB::getTempDists().

 {
   //We need to zero out the temporary array vgl.
   auto* restrict gx = vgl.data(1);
   auto* restrict gy = vgl.data(2);
   auto* restrict gz = vgl.data(3);
 
   for (int ib = 0; ib < BasisSetSize; ib++)
   {
     gx[ib] = 0;
     gy[ib] = 0;
     gz[ib] = 0;
   }
 
   const auto& IonID(ions_.GroupID);
   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);
 
   const auto& coordR = P.activeR(iat);
 
   PosType Tv;
   Tv[0] = (ions_.R[jion][0] - coordR[0]) - displ[jion][0];
   Tv[1] = (ions_.R[jion][1] - coordR[1]) - displ[jion][1];
   Tv[2] = (ions_.R[jion][2] - coordR[2]) - displ[jion][2];
   //PosType Tv;
   //Tv[0] = Tv[1] = Tv[2] = 0;
   //Since LCAO's are written only in terms of (r-R), ionic derivatives only exist for the atomic center
   //that we wish to take derivatives of.  Moreover, we can obtain an ion derivative by multiplying an electron
   //derivative by -1.0.  Handling this sign is left to LCAOrbitalSet.  For now, just note this is the electron VGL function.
   LOBasisSet[IonID[jion]]->evaluateVGL(P.getLattice(), dist[jion], displ[jion], BasisOffset[jion], vgl, Tv);
 }

◆ evaluateGradSourceVGL()

void evaluateGradSourceVGL	(	const ParticleSet &	P,
		int	iat,
		const ParticleSet &	ions,
		int	jion,
		vghgh_type &	vghgh
	)

override

Definition at line 456 of file SoaLocalizedBasisSet.cpp.

References ParticleSet::activeR(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), ParticleSet::getLattice(), DistanceTableAB::getTempDists(), and ParticleSet::GroupID.

 {
   //We need to zero out the temporary array vghgh.
   auto* restrict gx = vghgh.data(1);
   auto* restrict gy = vghgh.data(2);
   auto* restrict gz = vghgh.data(3);
 
   auto* restrict hxx = vghgh.data(4);
   auto* restrict hxy = vghgh.data(5);
   auto* restrict hxz = vghgh.data(6);
   auto* restrict hyy = vghgh.data(7);
   auto* restrict hyz = vghgh.data(8);
   auto* restrict hzz = vghgh.data(9);
 
   auto* restrict gxxx = vghgh.data(10);
   auto* restrict gxxy = vghgh.data(11);
   auto* restrict gxxz = vghgh.data(12);
   auto* restrict gxyy = vghgh.data(13);
   auto* restrict gxyz = vghgh.data(14);
   auto* restrict gxzz = vghgh.data(15);
   auto* restrict gyyy = vghgh.data(16);
   auto* restrict gyyz = vghgh.data(17);
   auto* restrict gyzz = vghgh.data(18);
   auto* restrict gzzz = vghgh.data(19);
 
 
   for (int ib = 0; ib < BasisSetSize; ib++)
   {
     gx[ib] = 0;
     gy[ib] = 0;
     gz[ib] = 0;
 
     hxx[ib] = 0;
     hxy[ib] = 0;
     hxz[ib] = 0;
     hyy[ib] = 0;
     hyz[ib] = 0;
     hzz[ib] = 0;
 
     gxxx[ib] = 0;
     gxxy[ib] = 0;
     gxxz[ib] = 0;
     gxyy[ib] = 0;
     gxyz[ib] = 0;
     gxzz[ib] = 0;
     gyyy[ib] = 0;
     gyyz[ib] = 0;
     gyzz[ib] = 0;
     gzzz[ib] = 0;
   }
 
   // Since jion is indexed on the source ions not the ions_ the distinction between
   // ions_ and ions is extremely important.
   const auto& IonID(ions.GroupID);
   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);
 
   //Since LCAO's are written only in terms of (r-R), ionic derivatives only exist for the atomic center
   //that we wish to take derivatives of.  Moreover, we can obtain an ion derivative by multiplying an electron
   //derivative by -1.0.  Handling this sign is left to LCAOrbitalSet.  For now, just note this is the electron VGL function.
 
   const auto& coordR = P.activeR(iat);
 
   PosType Tv;
   Tv[0] = (ions_.R[jion][0] - coordR[0]) - displ[jion][0];
   Tv[1] = (ions_.R[jion][1] - coordR[1]) - displ[jion][1];
   Tv[2] = (ions_.R[jion][2] - coordR[2]) - displ[jion][2];
   LOBasisSet[IonID[jion]]->evaluateVGHGH(P.getLattice(), dist[jion], displ[jion], BasisOffset[jion], vghgh, Tv);
 }

◆ evaluateV()

void evaluateV	(	const ParticleSet &	P,
		int	iat,
		ORBT *restrict	vals
	)

overridevirtual

compute values for the iat-paricle move

Always uses getTempDists() and getTempDispls() Tv is a translation vector; In PBC, in order to reduce the number of images that need to be summed over when generating the AO the nearest image displacement, dr, is used. Tv corresponds to the translation that takes the 'general displacement' (displacement between ion position and electron position) to the nearest image displacement. We need to keep track of Tv because it must be add as a phase factor, i.e., exp(i*k*Tv).

Implements SoaBasisSetBase< ORBT >.

Definition at line 352 of file SoaLocalizedBasisSet.cpp.

References ParticleSet::activeR(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), ParticleSet::getLattice(), and DistanceTableAB::getTempDists().

 {
   const auto& IonID(ions_.GroupID);
   const auto& coordR  = P.activeR(iat);
   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);
 
   PosType Tv;
   for (int c = 0; c < NumCenters; c++)
   {
     Tv[0] = (ions_.R[c][0] - coordR[0]) - displ[c][0];
     Tv[1] = (ions_.R[c][1] - coordR[1]) - displ[c][1];
     Tv[2] = (ions_.R[c][2] - coordR[2]) - displ[c][2];
     LOBasisSet[IonID[c]]->evaluateV(P.getLattice(), dist[c], displ[c], vals + BasisOffset[c], Tv);
   }
 }

◆ evaluateVGH()

void evaluateVGH	(	const ParticleSet &	P,
		int	iat,
		vgh_type &	vgh
	)

override

compute VGH

Parameters

P	quantum particleset
iat	active particle
vgl	Matrix(10,BasisSetSize)
trialMove	if true, use getTempDists()/getTempDispls()

Definition at line 261 of file SoaLocalizedBasisSet.cpp.

References ParticleSet::activeR(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), ParticleSet::getLattice(), and DistanceTableAB::getTempDists().

 {
   const auto& IonID(ions_.GroupID);
   const auto& coordR  = P.activeR(iat);
   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);
   PosType Tv;
   for (int c = 0; c < NumCenters; c++)
   {
     Tv[0] = (ions_.R[c][0] - coordR[0]) - displ[c][0];
     Tv[1] = (ions_.R[c][1] - coordR[1]) - displ[c][1];
     Tv[2] = (ions_.R[c][2] - coordR[2]) - displ[c][2];
     LOBasisSet[IonID[c]]->evaluateVGH(P.getLattice(), dist[c], displ[c], BasisOffset[c], vgh, Tv);
   }
 }

◆ evaluateVGHGH()

void evaluateVGHGH	(	const ParticleSet &	P,
		int	iat,
		vghgh_type &	vghgh
	)

override

compute VGHGH

Parameters

P	quantum particleset
iat	active particle
vghgh	Matrix(20,BasisSetSize)
trialMove	if true, use getTempDists()/getTempDispls()

Definition at line 279 of file SoaLocalizedBasisSet.cpp.

References ParticleSet::activeR(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), ParticleSet::getLattice(), and DistanceTableAB::getTempDists().

 {
   // APP_ABORT("SoaLocalizedBasisSet::evaluateVGH() not implemented\n");
 
   const auto& IonID(ions_.GroupID);
   const auto& coordR  = P.activeR(iat);
   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);
   PosType Tv;
   for (int c = 0; c < NumCenters; c++)
   {
     Tv[0] = (ions_.R[c][0] - coordR[0]) - displ[c][0];
     Tv[1] = (ions_.R[c][1] - coordR[1]) - displ[c][1];
     Tv[2] = (ions_.R[c][2] - coordR[2]) - displ[c][2];
     LOBasisSet[IonID[c]]->evaluateVGHGH(P.getLattice(), dist[c], displ[c], BasisOffset[c], vghgh, Tv);
   }
 }

◆ evaluateVGL()

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

override

compute VGL

Parameters

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

Definition at line 195 of file SoaLocalizedBasisSet.cpp.

References ParticleSet::activeR(), ParticleSet::getActivePtcl(), ParticleSet::getDistTableAB(), ParticleSet::getLattice(), and DistanceTableAB::getTempDists().

 {
   const auto& IonID(ions_.GroupID);
   const auto& coordR  = P.activeR(iat);
   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);
 
   PosType Tv;
   for (int c = 0; c < NumCenters; c++)
   {
     Tv[0] = (ions_.R[c][0] - coordR[0]) - displ[c][0];
     Tv[1] = (ions_.R[c][1] - coordR[1]) - displ[c][1];
     Tv[2] = (ions_.R[c][2] - coordR[2]) - displ[c][2];
     LOBasisSet[IonID[c]]->evaluateVGL(P.getLattice(), dist[c], displ[c], BasisOffset[c], vgl, Tv);
   }
 }

◆ extractOneSpeciesBasisRefList()

RefVectorWithLeader< COT > extractOneSpeciesBasisRefList	(	const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &	basisset_list,
		int	id
	)

static

helper function for extracting a list of atomic basis sets for a single species (indexed by id) from a list of basis sets

Definition at line 80 of file SoaLocalizedBasisSet.cpp.

References SoaLocalizedBasisSet< COT, ORBT >::LOBasisSet.

 {
   auto& loc_basis_leader = basisset_list.template getCastedLeader<SoaLocalizedBasisSet<COT, ORBT>>();
   RefVectorWithLeader<COT> one_species_basis_list(*loc_basis_leader.LOBasisSet[id]);
   one_species_basis_list.reserve(basisset_list.size());
   for (size_t iw = 0; iw < basisset_list.size(); iw++)
     one_species_basis_list.push_back(
         *basisset_list.template getCastedElement<SoaLocalizedBasisSet<COT, ORBT>>(iw).LOBasisSet[id]);
   return one_species_basis_list;
 }

◆ makeClone()

BaseType* makeClone ( ) const

inlineoverridevirtual

makeClone

Implements SoaBasisSetBase< ORBT >.

Definition at line 86 of file SoaLocalizedBasisSet.h.

86 { return new SoaLocalizedBasisSet<COT, ORBT>(*this); }

◆ mw_evaluateValue()

void mw_evaluateValue	(	const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &	basis_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	iat,
		OffloadMWVArray &	v
	)

overridevirtual

compute V using packed array with all walkers

Parameters

basis_list	list of basis sets (one for each walker)
P_list	list of quantum particleset (one for each walker)
iat	active particle
v	Array(n_walkers, BasisSetSize)

Implements SoaBasisSetBase< ORBT >.

Definition at line 371 of file SoaLocalizedBasisSet.cpp.

References RefVectorWithLeader< T >::getLeader(), and Array< T, D, ALLOC >::size().

 {
   assert(this == &basis_list.getLeader());
   auto& basis_leader = basis_list.template getCastedLeader<SoaLocalizedBasisSet<COT, ORBT>>();
   const auto& IonID(ions_.GroupID);
   auto& pset_leader = P_list.getLeader();
 
   size_t Nw = P_list.size();
   assert(vals.size(0) == Nw);
   assert(vals.size(1) == BasisSetSize);
 
   auto& Tv_list       = basis_leader.mw_mem_handle_.getResource().Tv_list;
   auto& displ_list_tr = basis_leader.mw_mem_handle_.getResource().displ_list_tr;
   Tv_list.resize(3 * NumCenters * Nw);
   displ_list_tr.resize(3 * NumCenters * Nw);
 
   for (size_t iw = 0; iw < P_list.size(); iw++)
   {
     const auto& coordR  = P_list[iw].activeR(iat);
     const auto& d_table = P_list[iw].getDistTableAB(myTableIndex);
     const auto& displ   = (P_list[iw].getActivePtcl() == iat) ? d_table.getTempDispls() : d_table.getDisplRow(iat);
 
     for (int c = 0; c < NumCenters; c++)
       for (size_t idim = 0; idim < 3; idim++)
       {
         Tv_list[idim + 3 * (iw + c * Nw)]       = (ions_.R[c][idim] - coordR[idim]) - displ[c][idim];
         displ_list_tr[idim + 3 * (iw + c * Nw)] = displ[c][idim];
       }
   }
 #if defined(QMC_COMPLEX)
   Tv_list.updateTo();
 #endif
   displ_list_tr.updateTo();
 
   for (int c = 0; c < NumCenters; c++)
   {
     auto one_species_basis_list = extractOneSpeciesBasisRefList(basis_list, IonID[c]);
     LOBasisSet[IonID[c]]->mw_evaluateV(one_species_basis_list, pset_leader.getLattice(), vals, displ_list_tr, Tv_list,
                                        Nw, BasisSetSize, c, BasisOffset[c], NumCenters);
   }
 }

◆ mw_evaluateValueVPs()

void mw_evaluateValueVPs	(	const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &	basis_list,
		const RefVectorWithLeader< const VirtualParticleSet > &	vp_list,
		OffloadMWVArray &	v
	)

overridevirtual

compute V using packed array with all walkers

Parameters

basis_list	list of basis sets (one for each walker)
vp_list	list of quantum virtual particleset (one for each walker)
v	Array(n_walkers, BasisSetSize)

Implements SoaBasisSetBase< ORBT >.

Definition at line 300 of file SoaLocalizedBasisSet.cpp.

References RefVectorWithLeader< T >::getLeader(), VirtualParticleSet::mw_mem_handle_, and Array< T, D, ALLOC >::size().

 {
   assert(this == &basis_list.getLeader());
   auto& basis_leader = basis_list.template getCastedLeader<SoaLocalizedBasisSet<COT, ORBT>>();
 
   const size_t nVPs = vp_basis_v.size(0);
   assert(vp_basis_v.size(1) == BasisSetSize);
   const auto& IonID(ions_.GroupID);
 
   auto& vps_leader = vp_list.getLeader();
 
 
   const auto dt_list(vps_leader.extractDTRefList(vp_list, myTableIndex));
   const auto coordR_list(vps_leader.extractVPCoords(vp_list));
 
   auto& Tv_list       = basis_leader.mw_mem_handle_.getResource().Tv_list;
   auto& displ_list_tr = basis_leader.mw_mem_handle_.getResource().displ_list_tr;
   Tv_list.resize(3 * NumCenters * nVPs);
   displ_list_tr.resize(3 * NumCenters * nVPs);
 
   // TODO: need one more level of indirection for offload?
   // need to index into walkers/vps, but need walker num for distance table
   size_t index = 0;
   for (size_t iw = 0; iw < vp_list.size(); iw++)
     for (int iat = 0; iat < vp_list[iw].getTotalNum(); iat++)
     {
       const auto& displ = dt_list[iw].getDisplRow(iat);
       for (int c = 0; c < NumCenters; c++)
         for (size_t idim = 0; idim < 3; idim++)
         {
           Tv_list[idim + 3 * (index + c * nVPs)]       = (ions_.R[c][idim] - coordR_list[index][idim]) - displ[c][idim];
           displ_list_tr[idim + 3 * (index + c * nVPs)] = displ[c][idim];
         }
       index++;
     }
 #if defined(QMC_COMPLEX)
   Tv_list.updateTo();
 #endif
   displ_list_tr.updateTo();
 
   // TODO: group/sort centers by species?
   for (int c = 0; c < NumCenters; c++)
   {
     auto one_species_basis_list = extractOneSpeciesBasisRefList(basis_list, IonID[c]);
     LOBasisSet[IonID[c]]->mw_evaluateV(one_species_basis_list, vps_leader.getLattice(), vp_basis_v, displ_list_tr,
                                        Tv_list, nVPs, BasisSetSize, c, BasisOffset[c], NumCenters);
   }
   // vp_basis_v.updateFrom();
 }

◆ mw_evaluateVGL()

void mw_evaluateVGL	(	const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &	basis_list,
		const RefVectorWithLeader< ParticleSet > &	P_list,
		int	iat,
		OffloadMWVGLArray &	vgl
	)

overridevirtual

compute VGL using packed array with all walkers

Parameters

basis_list	list of basis sets (one for each walker)
P_list	list of quantum particleset (one for each walker)
iat	active particle
vgl	Array(n_walkers, 5, BasisSetSize)

Implements SoaBasisSetBase< ORBT >.

Definition at line 214 of file SoaLocalizedBasisSet.cpp.

References RefVectorWithLeader< T >::getLeader(), and Array< T, D, ALLOC >::size().

 {
   assert(this == &basis_list.getLeader());
   auto& basis_leader = basis_list.template getCastedLeader<SoaLocalizedBasisSet<COT, ORBT>>();
   const auto& IonID(ions_.GroupID);
   auto& pset_leader = P_list.getLeader();
 
   size_t Nw = P_list.size();
   assert(vgl_v.size(0) == 5);
   assert(vgl_v.size(1) == Nw);
   assert(vgl_v.size(2) == BasisSetSize);
 
   auto& Tv_list       = basis_leader.mw_mem_handle_.getResource().Tv_list;
   auto& displ_list_tr = basis_leader.mw_mem_handle_.getResource().displ_list_tr;
   Tv_list.resize(3 * NumCenters * Nw);
   displ_list_tr.resize(3 * NumCenters * Nw);
 
   for (size_t iw = 0; iw < P_list.size(); iw++)
   {
     const auto& coordR  = P_list[iw].activeR(iat);
     const auto& d_table = P_list[iw].getDistTableAB(myTableIndex);
     const auto& displ   = (P_list[iw].getActivePtcl() == iat) ? d_table.getTempDispls() : d_table.getDisplRow(iat);
     for (int c = 0; c < NumCenters; c++)
       for (size_t idim = 0; idim < 3; idim++)
       {
         Tv_list[idim + 3 * (iw + c * Nw)]       = (ions_.R[c][idim] - coordR[idim]) - displ[c][idim];
         displ_list_tr[idim + 3 * (iw + c * Nw)] = displ[c][idim];
       }
   }
 #if defined(QMC_COMPLEX)
   Tv_list.updateTo();
 #endif
   displ_list_tr.updateTo();
 
   for (int c = 0; c < NumCenters; c++)
   {
     auto one_species_basis_list = extractOneSpeciesBasisRefList(basis_list, IonID[c]);
     LOBasisSet[IonID[c]]->mw_evaluateVGL(one_species_basis_list, pset_leader.getLattice(), vgl_v, displ_list_tr,
                                          Tv_list, Nw, BasisSetSize, c, BasisOffset[c], NumCenters);
   }
 }

◆ queryOrbitalsForSType()

void queryOrbitalsForSType	(	const std::vector< bool > &	corrCenter,
		std::vector< bool > &	is_s_orbital
	)		const

overridevirtual

Determine which orbitals are S-type.

Used by cusp correction.

Reimplemented from SoaBasisSetBase< ORBT >.

Definition at line 170 of file SoaLocalizedBasisSet.cpp.

 {
   const auto& IonID(ions_.GroupID);
   for (int c = 0; c < NumCenters; c++)
   {
     int idx = BasisOffset[c];
     int bss = LOBasisSet[IonID[c]]->getBasisSetSize();
     std::vector<bool> local_is_s_orbital(bss);
     LOBasisSet[IonID[c]]->queryOrbitalsForSType(local_is_s_orbital);
     for (int k = 0; k < bss; k++)
     {
       if (corrCenter[c])
       {
         is_s_orbital[idx++] = local_is_s_orbital[k];
       }
       else
       {
         is_s_orbital[idx++] = false;
       }
     }
   }
 }

◆ releaseResource()

void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< SoaBasisSetBase< ORBT >> &	basisset_list
	)		const

override

return a shared resource to collection

Definition at line 64 of file SoaLocalizedBasisSet.cpp.

References ResourceCollection::takebackResource().

 {
   auto& loc_basis_leader = basisset_list.template getCastedLeader<SoaLocalizedBasisSet<COT, ORBT>>();
   assert(this == &loc_basis_leader);
   collection.takebackResource(loc_basis_leader.mw_mem_handle_);
   // need to cast to SoaLocalizedBasisSet to access LOBasisSet (atomic basis)
   auto& basisset_leader = loc_basis_leader.LOBasisSet;
   for (int i = 0; i < basisset_leader.size(); i++)
   {
     const auto one_species_basis_list(extractOneSpeciesBasisRefList(basisset_list, i));
     basisset_leader[i]->releaseResource(collection, one_species_basis_list);
   }
 }

◆ setBasisSetSize()

void setBasisSetSize ( int nbs )

overridevirtual

set BasisSetSize and allocate mVGL container

Implements SoaBasisSetBase< ORBT >.

Definition at line 136 of file SoaLocalizedBasisSet.cpp.

 {
   const auto& IonID(ions_.GroupID);
   if (BasisSetSize > 0 && nbs == BasisSetSize)
     return;
 
   if (auto& mapping = ions_.get_map_storage_to_input(); mapping.empty())
   {
     //evaluate the total basis dimension and offset for each center
     BasisOffset[0] = 0;
     for (int c = 0; c < NumCenters; c++)
       BasisOffset[c + 1] = BasisOffset[c] + LOBasisSet[IonID[c]]->getBasisSetSize();
     BasisSetSize = BasisOffset[NumCenters];
   }
   else
   {
     // when particles are reordered due to grouping, AOs need to restore the input order to match MOs.
     std::vector<int> map_input_to_storage(mapping.size());
     for (int c = 0; c < NumCenters; c++)
       map_input_to_storage[mapping[c]] = c;
 
     std::vector<size_t> basis_offset_input_order(BasisOffset.size(), 0);
     for (int c = 0; c < NumCenters; c++)
       basis_offset_input_order[c + 1] =
           basis_offset_input_order[c] + LOBasisSet[IonID[map_input_to_storage[c]]]->getBasisSetSize();
 
     for (int c = 0; c < NumCenters; c++)
       BasisOffset[c] = basis_offset_input_order[mapping[c]];
 
     BasisSetSize = basis_offset_input_order[NumCenters];
   }
 }

◆ setPBCParams()

void setPBCParams	(	const TinyVector< int, 3 > &	PBCImages,
		const TinyVector< double, 3 >	Sup_Twist,
		const Vector< ValueType, OffloadPinnedAllocator< ValueType >> &	phase_factor,
		const Array< RealType, 2, OffloadPinnedAllocator< RealType >> &	pbc_displacements
	)

set Number of periodic Images to evaluate the orbitals.

Set to 0 for non-PBC, and set manually in the input. Passes the pre-computed phase factor for evaluation of complex wavefunction. If WF is real Phase_factor is real and equals 1 if gamma or -1 if non-Gamma.

Definition at line 123 of file SoaLocalizedBasisSet.cpp.

 {
   for (int i = 0; i < LOBasisSet.size(); ++i)
     LOBasisSet[i]->setPBCParams(PBCImages, Sup_Twist, phase_factor, pbc_displacements);
 
   SuperTwist = Sup_Twist;
 }

Member Data Documentation

◆ BasisOffset

std::vector<size_t> BasisOffset

container to store the offsets of the basis functions for each center Due to potential reordering of ions, offsets can be in any order.

Definition at line 68 of file SoaLocalizedBasisSet.h.

Referenced by SoaLocalizedBasisSet< COT, ORBT >::SoaLocalizedBasisSet().

◆ ions_

const ParticleSet& ions_

ion particle set

Definition at line 58 of file SoaLocalizedBasisSet.h.

◆ LOBasisSet

std::vector<std::unique_ptr<COT> > LOBasisSet

container of the unique pointers to the Atomic Orbitals

size of LOBasisSet = number of unique centers

Definition at line 74 of file SoaLocalizedBasisSet.h.

Referenced by SoaLocalizedBasisSet< COT, ORBT >::extractOneSpeciesBasisRefList(), and SoaLocalizedBasisSet< COT, ORBT >::SoaLocalizedBasisSet().

◆ mw_mem_handle_

ResourceHandle<SoaLocalizedBSetMultiWalkerMem> mw_mem_handle_

private

multi walker resource handle

Definition at line 213 of file SoaLocalizedBasisSet.h.

◆ myTableIndex

const int myTableIndex

number of quantum particles

Definition at line 60 of file SoaLocalizedBasisSet.h.

◆ NumCenters

size_t NumCenters

number of centers, e.g., ions

Definition at line 54 of file SoaLocalizedBasisSet.h.

Referenced by SoaLocalizedBasisSet< COT, ORBT >::SoaLocalizedBasisSet().

◆ NumTargets

size_t NumTargets

number of quantum particles

Definition at line 56 of file SoaLocalizedBasisSet.h.

Referenced by SoaLocalizedBasisSet< COT, ORBT >::SoaLocalizedBasisSet().

◆ SuperTwist

PosType SuperTwist

Global Coordinate of Supertwist read from HDF5.

Definition at line 62 of file SoaLocalizedBasisSet.h.

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

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

Classes

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes

Private Attributes

Detailed Description

template<class COT, typename ORBT> class qmcplusplus::SoaLocalizedBasisSet< COT, ORBT >

Member Typedef Documentation

◆ BaseType

◆ OffloadMWVArray

◆ OffloadMWVGLArray

◆ PosType

◆ RealType

◆ ValueType

◆ vgh_type

◆ vghgh_type

◆ vgl_type

Constructor & Destructor Documentation

◆ SoaLocalizedBasisSet() [1/2]

◆ SoaLocalizedBasisSet() [2/2]

Member Function Documentation

◆ acquireResource()

◆ add()

◆ createResource()

◆ evaluateGradSourceV()

◆ evaluateGradSourceVGL()

◆ evaluateV()

◆ evaluateVGH()

◆ evaluateVGHGH()

◆ evaluateVGL()

◆ extractOneSpeciesBasisRefList()

◆ makeClone()

◆ mw_evaluateValue()

◆ mw_evaluateValueVPs()

◆ mw_evaluateVGL()

◆ queryOrbitalsForSType()

◆ releaseResource()

◆ setBasisSetSize()

◆ setPBCParams()

Member Data Documentation

◆ BasisOffset

◆ ions_

◆ LOBasisSet

◆ mw_mem_handle_

◆ myTableIndex

◆ NumCenters

◆ NumTargets

◆ SuperTwist

template<class COT, typename ORBT>
class qmcplusplus::SoaLocalizedBasisSet< COT, ORBT >