hybrid representation orbitals combining B-spline orbitals on a grid and atomic centered orbitals. More...

Inheritance diagram for HybridRepCplx< SPLINEBASE >:

Collaboration diagram for HybridRepCplx< SPLINEBASE >:

Public Types
using	SplineBase = SPLINEBASE

using	HYBRIDBASE = HybridRepCenterOrbitals< typename SPLINEBASE::DataType >

using	ST = typename SPLINEBASE::DataType

using	DataType = typename SPLINEBASE::DataType

using	PointType = typename SPLINEBASE::PointType

using	SingleSplineType = typename SPLINEBASE::SingleSplineType

using	RealType = typename SPLINEBASE::RealType

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

bool	isRotationSupported () const override

void	storeParamsBeforeRotation () override

void	applyRotation (const ValueMatrix &rot_mat, bool use_stored_copy) override

std::string	getClassName () const final

std::string	getKeyword () const final

bool	isOMPoffload () const final

std::unique_ptr< SPOSet >	makeClone () const override

void	bcast_tables (Communicate *comm)

void	gather_tables (Communicate *comm)

bool	read_splines (hdf_archive &h5f)

bool	write_splines (hdf_archive &h5f)

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

void	evaluateDetRatios (const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios) override

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 final

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

void	mw_evaluateVGL (const RefVectorWithLeader< SPOSet > &sa_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 final

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 final

void	evaluateVGH (const ParticleSet &P, const int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi) override

void	evaluateVGHGH (const ParticleSet &P, const int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi) override

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

Private Types
enum	Region

Private Types inherited from HybridRepCenterOrbitals< SPLINEBASE::DataType >
enum	Region

using	PointType = typename AtomicOrbitals< SPLINEBASE::DataType >::PointType

using	RealType = typename DistanceTable::RealType

using	PosType = typename DistanceTable::PosType

Private Attributes
ValueVector	psi_AO

ValueVector	d2psi_AO

GradVector	dpsi_AO

Matrix< ST, aligned_allocator< ST > >	multi_myV

HYBRIDBASE::LocationSmoothingInfo	info

Friends
template<class BSPLINESPO >
class	HybridRepSetReader

template<class BSPLINESPO >
class	SplineSetReader

struct	BsplineReader

Additional Inherited Members
Private Member Functions inherited from HybridRepCenterOrbitals< SPLINEBASE::DataType >
	HybridRepCenterOrbitals ()

void	storeParamsBeforeRotation ()

void	applyRotation (const VM &rot_mat, bool use_stored_copy)

void	set_info (const ParticleSet &ions, ParticleSet &els, const std::vector< int > &mapping)

void	resizeStorage (size_t Nb)

void	bcast_tables (Communicate *comm)

void	gather_atomic_tables (Communicate *comm, std::vector< int > &offset)

void	flush_zero ()

bool	read_splines (hdf_archive &h5f)

bool	write_splines (hdf_archive &h5f)

int	get_bc_sign (const PointType &r, const PointType &r_image, const Cell &PrimLattice, TinyVector< int, D > &HalfG) const

void	evaluate_v (const ParticleSet &P, const int iat, VV &myV, LocationSmoothingInfo &info)

bool	is_VP_batching_safe (const VirtualParticleSet &VP) const

void	evaluateValuesC2X (const VirtualParticleSet &VP, VM &multi_myV, LocationSmoothingInfo &info)

void	evaluateValuesR2R (const VirtualParticleSet &VP, const Cell &PrimLattice, TinyVector< int, D > &HalfG, VM &multi_myV, SV &bc_signs, LocationSmoothingInfo &info)

void	evaluate_vgl (const ParticleSet &P, const int iat, VV &myV, GV &myG, VV &myL, LocationSmoothingInfo &info)

void	evaluate_vgh (const ParticleSet &P, const int iat, VV &myV, GV &myG, HT &myH, LocationSmoothingInfo &info)

void	interpolate_buffer_v (VV &psi, const VV &psi_AO, const RealType f) const

void	interpolate_buffer_vgl (VV &psi, GV &dpsi, VV &d2psi, const VV &psi_AO, const GV &dpsi_AO, const VV &d2psi_AO, const LocationSmoothingInfo &info) const

Static Private Attributes inherited from HybridRepCenterOrbitals< SPLINEBASE::DataType >
static const int	D

Detailed Description

template<typename SPLINEBASE>
class qmcplusplus::HybridRepCplx< SPLINEBASE >

hybrid representation orbitals combining B-spline orbitals on a grid and atomic centered orbitals.

Template Parameters

SPLINEBASE B-spline orbital class.

Only works with SPLINEBASE class containing complex splines

Definition at line 33 of file HybridRepCplx.h.

Member Typedef Documentation

◆ DataType

using DataType = typename SPLINEBASE::DataType

Definition at line 39 of file HybridRepCplx.h.

◆ HYBRIDBASE

using HYBRIDBASE = HybridRepCenterOrbitals<typename SPLINEBASE::DataType>

Definition at line 37 of file HybridRepCplx.h.

◆ PointType

using PointType = typename SPLINEBASE::PointType

Definition at line 40 of file HybridRepCplx.h.

◆ RealType

using RealType = typename SPLINEBASE::RealType

Definition at line 42 of file HybridRepCplx.h.

◆ SingleSplineType

using SingleSplineType = typename SPLINEBASE::SingleSplineType

Definition at line 41 of file HybridRepCplx.h.

◆ SplineBase

using SplineBase = SPLINEBASE

Definition at line 36 of file HybridRepCplx.h.

◆ ST

using ST = typename SPLINEBASE::DataType

Definition at line 38 of file HybridRepCplx.h.

Member Enumeration Documentation

◆ Region

enum Region

strongprivate

Definition at line 479 of file HybridRepCenterOrbitals.h.

   {
     INSIDE, // within the buffer shell
     BUFFER, // in the buffer region
     INTER   // interstitial area
   };

Constructor & Destructor Documentation

◆ HybridRepCplx()

HybridRepCplx ( const std::string & my_name )

inline

Definition at line 68 of file HybridRepCplx.h.

68 : SPLINEBASE(my_name) {}

Member Function Documentation

◆ applyRotation()

void applyRotation	(	const ValueMatrix &	rot_mat,
		bool	use_stored_copy
	)

inlineoverride

Definition at line 76 of file HybridRepCplx.h.

References HybridRepCenterOrbitals< ST >::applyRotation().

   {
     SPLINEBASE::applyRotation(rot_mat, use_stored_copy);
     HYBRIDBASE::applyRotation(rot_mat, use_stored_copy);
   }

◆ bcast_tables()

void bcast_tables ( Communicate * comm )

inline

Definition at line 88 of file HybridRepCplx.h.

References HybridRepCenterOrbitals< ST >::bcast_tables(), and qmcplusplus::comm.

   {
     SPLINEBASE::bcast_tables(comm);
     HYBRIDBASE::bcast_tables(comm);
   }

◆ evaluate_notranspose()

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

inlinefinal

Definition at line 234 of file HybridRepCplx.h.

References BsplineSet::evaluate_notranspose().

   {
     // bypass SPLINEBASE::evaluate_notranspose
     BsplineSet::evaluate_notranspose(P, first, last, logdet, dlogdet, d2logdet);
   }

◆ evaluateDetRatios()

void evaluateDetRatios	(	const VirtualParticleSet &	VP,
		ValueVector &	psi,
		const ValueVector &	psiinv,
		std::vector< ValueType > &	ratios
	)

inlineoverride

Definition at line 121 of file HybridRepCplx.h.

References qmcplusplus::C2C::assign_v(), qmcplusplus::simd::dot(), HybridRepCplx< SPLINEBASE >::evaluateValue(), HybridRepCenterOrbitals< ST >::evaluateValuesC2X(), HybridRepCenterOrbitals< ST >::LocationSmoothingInfo::f, VirtualParticleSet::getTotalNum(), HybridRepCplx< SPLINEBASE >::info, HybridRepCenterOrbitals< ST >::interpolate_buffer_v(), HybridRepCenterOrbitals< ST >::is_VP_batching_safe(), VirtualParticleSet::isOnSphere(), HybridRepCplx< SPLINEBASE >::multi_myV, HybridRepCplx< SPLINEBASE >::psi_AO, ParticleSet::R, and HybridRepCenterOrbitals< ST >::LocationSmoothingInfo::region.

   {
     if (VP.isOnSphere() && HYBRIDBASE::is_VP_batching_safe(VP))
     {
       // resize scratch space
       psi_AO.resize(psi.size());
       if (multi_myV.rows() < VP.getTotalNum())
         multi_myV.resize(VP.getTotalNum(), myV.size());
       HYBRIDBASE::evaluateValuesC2X(VP, multi_myV, info);
       for (int iat = 0; iat < VP.getTotalNum(); ++iat)
       {
         if (info.region == Region::INTER)
           SPLINEBASE::evaluateValue(VP, iat, psi);
         else if (info.region == Region::INSIDE)
         {
           Vector<ST, aligned_allocator<ST>> myV_one(multi_myV[iat], myV.size());
           SPLINEBASE::assign_v(VP.R[iat], myV_one, psi, 0, myV.size() / 2);
         }
         else
         {
           Vector<ST, aligned_allocator<ST>> myV_one(multi_myV[iat], myV.size());
           SPLINEBASE::assign_v(VP.R[iat], myV_one, psi_AO, 0, myV.size() / 2);
           SPLINEBASE::evaluateValue(VP, iat, psi);
           HYBRIDBASE::interpolate_buffer_v(psi, psi_AO, info.f);
         }
         ratios[iat] = simd::dot(psi.data(), psiinv.data(), psi.size());
       }
     }
     else
     {
       for (int iat = 0; iat < VP.getTotalNum(); ++iat)
       {
         evaluateValue(VP, iat, psi);
         ratios[iat] = simd::dot(psi.data(), psiinv.data(), psi.size());
       }
     }
   }

◆ evaluateValue()

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

inlineoverride

Definition at line 104 of file HybridRepCplx.h.

References ParticleSet::activeR(), qmcplusplus::C2C::assign_v(), HybridRepCenterOrbitals< ST >::evaluate_v(), HybridRepCenterOrbitals< ST >::LocationSmoothingInfo::f, HybridRepCplx< SPLINEBASE >::info, HybridRepCenterOrbitals< ST >::interpolate_buffer_v(), HybridRepCplx< SPLINEBASE >::psi_AO, HybridRepCenterOrbitals< ST >::LocationSmoothingInfo::region, and TinyVector< T, D >::size().

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios().

   {
     HYBRIDBASE::evaluate_v(P, iat, myV, info);
     if (info.region == Region::INTER)
       SPLINEBASE::evaluateValue(P, iat, psi);
     else if (info.region == Region::INSIDE)
       SPLINEBASE::assign_v(P.activeR(iat), myV, psi, 0, myV.size() / 2);
     else
     {
       psi_AO.resize(psi.size());
       SPLINEBASE::assign_v(P.activeR(iat), myV, psi_AO, 0, myV.size() / 2);
       SPLINEBASE::evaluateValue(P, iat, psi);
       HYBRIDBASE::interpolate_buffer_v(psi, psi_AO, info.f);
     }
   }

◆ evaluateVGH()

void evaluateVGH	(	const ParticleSet &	P,
		const int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		HessVector &	grad_grad_psi
	)

inlineoverride

Definition at line 210 of file HybridRepCplx.h.

References ParticleSet::activeR(), APP_ABORT, HybridRepCenterOrbitals< ST >::evaluate_vgh(), HybridRepCplx< SPLINEBASE >::info, HybridRepCenterOrbitals< ST >::LocationSmoothingInfo::region, and TinyVector< T, D >::size().

   {
     APP_ABORT("HybridRepCplx::evaluate_vgh not implemented!");
     HYBRIDBASE::evaluate_vgh(P, iat, myV, myG, myH, info);
     if (info.region == Region::INTER)
       SPLINEBASE::evaluateVGH(P, iat, psi, dpsi, grad_grad_psi);
     else
       SPLINEBASE::assign_vgh(P.activeR(iat), psi, dpsi, grad_grad_psi, 0, myV.size() / 2);
   }

◆ evaluateVGHGH()

void evaluateVGHGH	(	const ParticleSet &	P,
		const int	iat,
		ValueVector &	psi,
		GradVector &	dpsi,
		HessVector &	grad_grad_psi,
		GGGVector &	grad_grad_grad_psi
	)

inlineoverride

Definition at line 224 of file HybridRepCplx.h.

References APP_ABORT.

   {
     APP_ABORT("HybridRepCplx::evaluate_vghgh not implemented!");
   }

◆ evaluateVGL()

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

inlineoverride

Definition at line 171 of file HybridRepCplx.h.

References ParticleSet::activeR(), HybridRepCplx< SPLINEBASE >::d2psi_AO, HybridRepCplx< SPLINEBASE >::dpsi_AO, HybridRepCenterOrbitals< ST >::evaluate_vgl(), HybridRepCplx< SPLINEBASE >::info, HybridRepCenterOrbitals< ST >::interpolate_buffer_vgl(), HybridRepCplx< SPLINEBASE >::psi_AO, and HybridRepCenterOrbitals< ST >::LocationSmoothingInfo::region.

   {
     HYBRIDBASE::evaluate_vgl(P, iat, myV, myG, myL, info);
     if (info.region == Region::INTER)
       SPLINEBASE::evaluateVGL(P, iat, psi, dpsi, d2psi);
     else if (info.region == Region::INSIDE)
       SPLINEBASE::assign_vgl_from_l(P.activeR(iat), psi, dpsi, d2psi);
     else
     {
       psi_AO.resize(psi.size());
       dpsi_AO.resize(psi.size());
       d2psi_AO.resize(psi.size());
       SPLINEBASE::assign_vgl_from_l(P.activeR(iat), psi_AO, dpsi_AO, d2psi_AO);
       SPLINEBASE::evaluateVGL(P, iat, psi, dpsi, d2psi);
       HYBRIDBASE::interpolate_buffer_vgl(psi, dpsi, d2psi, psi_AO, dpsi_AO, d2psi_AO, info);
     }
   }

◆ gather_tables()

void gather_tables ( Communicate * comm )

inline

Definition at line 94 of file HybridRepCplx.h.

References qmcplusplus::comm, and HybridRepCenterOrbitals< ST >::gather_atomic_tables().

   {
     SPLINEBASE::gather_tables(comm);
     HYBRIDBASE::gather_atomic_tables(comm, SPLINEBASE::offset);
   }

◆ getClassName()

std::string getClassName ( ) const

inlinefinal

Definition at line 82 of file HybridRepCplx.h.

82 { return "Hybrid" + SPLINEBASE::getClassName(); }

◆ getKeyword()

std::string getKeyword ( ) const

inlinefinal

Definition at line 83 of file HybridRepCplx.h.

83 { return "Hybrid" + SPLINEBASE::getKeyword(); }

◆ isOMPoffload()

bool isOMPoffload ( ) const

inlinefinal

Definition at line 84 of file HybridRepCplx.h.

84 { return false; }

◆ isRotationSupported()

bool isRotationSupported ( ) const

inlineoverride

Definition at line 70 of file HybridRepCplx.h.

70 { return SPLINEBASE::isRotationSupported(); }

◆ makeClone()

std::unique_ptr<SPOSet> makeClone ( ) const

inlineoverride

Definition at line 86 of file HybridRepCplx.h.

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

◆ mw_evaluateDetRatios()

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

inlinefinal

Definition at line 162 of file HybridRepCplx.h.

References SPOSet::mw_evaluateDetRatios().

   {
     BsplineSet::mw_evaluateDetRatios(spo_list, vp_list, psi_list, invRow_ptr_list, ratios_list);
   }

◆ mw_evaluateVGL()

void mw_evaluateVGL	(	const RefVectorWithLeader< SPOSet > &	sa_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

inlinefinal

Definition at line 189 of file HybridRepCplx.h.

References SPOSet::mw_evaluateVGL().

   {
     BsplineSet::mw_evaluateVGL(sa_list, P_list, iat, psi_v_list, dpsi_v_list, d2psi_v_list);
   }

◆ mw_evaluateVGLandDetRatioGrads()

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

inlinefinal

Definition at line 199 of file HybridRepCplx.h.

References SPOSet::mw_evaluateVGLandDetRatioGrads().

   {
     BsplineSet::mw_evaluateVGLandDetRatioGrads(spo_list, P_list, iat, invRow_ptr_list, phi_vgl_v, ratios, grads);
   }

◆ read_splines()

bool read_splines ( hdf_archive & h5f )

inline

Definition at line 100 of file HybridRepCplx.h.

References HybridRepCenterOrbitals< ST >::read_splines().

100 { return HYBRIDBASE::read_splines(h5f) && SPLINEBASE::read_splines(h5f); }

qmcplusplus::HybridRepCenterOrbitals::read_splines

bool read_splines(hdf_archive &h5f)

Definition: HybridRepCenterOrbitals.h:599

◆ storeParamsBeforeRotation()

void storeParamsBeforeRotation ( )

inlineoverride

Definition at line 71 of file HybridRepCplx.h.

References HybridRepCenterOrbitals< ST >::storeParamsBeforeRotation().

   {
     SPLINEBASE::storeParamsBeforeRotation();
     HYBRIDBASE::storeParamsBeforeRotation();
   }

◆ write_splines()

bool write_splines ( hdf_archive & h5f )

inline

Definition at line 102 of file HybridRepCplx.h.

References HybridRepCenterOrbitals< ST >::write_splines().

102 { return HYBRIDBASE::write_splines(h5f) && SPLINEBASE::write_splines(h5f); }

qmcplusplus::HybridRepCenterOrbitals::write_splines

bool write_splines(hdf_archive &h5f)

Definition: HybridRepCenterOrbitals.h:637

Friends And Related Function Documentation

◆ BsplineReader

friend struct BsplineReader

friend

Definition at line 249 of file HybridRepCplx.h.

◆ HybridRepSetReader

friend class HybridRepSetReader

friend

Definition at line 246 of file HybridRepCplx.h.

◆ SplineSetReader

friend class SplineSetReader

friend

Definition at line 248 of file HybridRepCplx.h.

Member Data Documentation

◆ d2psi_AO

ValueVector d2psi_AO

private

Definition at line 57 of file HybridRepCplx.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateVGL().

◆ dpsi_AO

GradVector dpsi_AO

private

Definition at line 58 of file HybridRepCplx.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateVGL().

◆ info

HYBRIDBASE::LocationSmoothingInfo info

private

Definition at line 60 of file HybridRepCplx.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios(), HybridRepCplx< SPLINEBASE >::evaluateValue(), HybridRepCplx< SPLINEBASE >::evaluateVGH(), and HybridRepCplx< SPLINEBASE >::evaluateVGL().

◆ multi_myV

Matrix<ST, aligned_allocator<ST> > multi_myV

private

Definition at line 59 of file HybridRepCplx.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios().

◆ psi_AO

ValueVector psi_AO

private

Definition at line 57 of file HybridRepCplx.h.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios(), HybridRepCplx< SPLINEBASE >::evaluateValue(), and HybridRepCplx< SPLINEBASE >::evaluateVGL().

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

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

Public Types

Public Member Functions

Private Types

Private Attributes

Friends

Additional Inherited Members

Detailed Description

template<typename SPLINEBASE> class qmcplusplus::HybridRepCplx< SPLINEBASE >

Member Typedef Documentation

◆ DataType

◆ HYBRIDBASE

◆ PointType

◆ RealType

◆ SingleSplineType

◆ SplineBase

◆ ST

Member Enumeration Documentation

◆ Region

Constructor & Destructor Documentation

◆ HybridRepCplx()

Member Function Documentation

◆ applyRotation()

◆ bcast_tables()

◆ evaluate_notranspose()

◆ evaluateDetRatios()

◆ evaluateValue()

◆ evaluateVGH()

◆ evaluateVGHGH()

◆ evaluateVGL()

◆ gather_tables()

◆ getClassName()

◆ getKeyword()

◆ isOMPoffload()

◆ isRotationSupported()

◆ makeClone()

◆ mw_evaluateDetRatios()

◆ mw_evaluateVGL()

◆ mw_evaluateVGLandDetRatioGrads()

◆ read_splines()

◆ storeParamsBeforeRotation()

◆ write_splines()

Friends And Related Function Documentation

◆ BsplineReader

◆ HybridRepSetReader

◆ SplineSetReader

Member Data Documentation

◆ d2psi_AO

◆ dpsi_AO

◆ info

◆ multi_myV

◆ psi_AO

template<typename SPLINEBASE>
class qmcplusplus::HybridRepCplx< SPLINEBASE >