AB type of DistanceTable containing storage. More...

Inheritance diagram for DistanceTableAB:

Collaboration diagram for DistanceTableAB:

Public Member Functions
	DistanceTableAB (const ParticleSet &source, const ParticleSet &target, DTModes modes)
	constructor using source and target ParticleSet More...

const std::vector< DistRow > &	getDistances () const
	return full table distances More...

const std::vector< DisplRow > &	getDisplacements () const
	return full table displacements More...

const DistRow &	getDistRow (int iel) const
	return a row of distances for a given target particle More...

const DisplRow &	getDisplRow (int iel) const
	return a row of displacements for a given target particle More...

const DistRow &	getTempDists () const
	return the temporary distances when a move is proposed More...

const DisplRow &	getTempDispls () const
	return the temporary displacements when a move is proposed More...

virtual const RealType *	getMultiWalkerDataPtr () const
	return multi-walker full (all pairs) distance table data pointer More...

virtual size_t	getPerTargetPctlStrideSize () const
	return stride of per target pctl data. full table data = stride * num of target particles More...

Public Member Functions inherited from DistanceTable
	DistanceTable (const ParticleSet &source, const ParticleSet &target, DTModes modes)
	constructor using source and target ParticleSet More...

	DistanceTable (const DistanceTable &)=delete
	copy constructor. deleted More...

virtual	~DistanceTable ()=default
	virutal destructor More...

DTModes	getModes () const
	get modes More...

void	setModes (DTModes modes)
	set modes More...

const std::string &	getName () const
	return the name of table More...

const ParticleSet &	get_origin () const
	returns the reference the origin particleset More...

size_t	centers () const
	returns the number of centers More...

size_t	targets () const
	returns the number of centers More...

size_t	sources () const
	returns the number of source particles More...

virtual void	evaluate (ParticleSet &P)=0
	evaluate the full Distance Table More...

virtual void	mw_evaluate (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list) const

virtual void	mw_recompute (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const
	recompute multi walker internal data, recompute More...

virtual void	move (const ParticleSet &P, const PosType &rnew, const IndexType iat, bool prepare_old=true)=0
	evaluate the temporary pair relations when a move is proposed More...

virtual void	mw_move (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< PosType > &rnew_list, const IndexType iat, bool prepare_old=true) const
	walker batched version of move. More...

virtual void	update (IndexType jat)=0
	update the distance table by the pair relations from the temporal position. More...

virtual void	updatePartial (IndexType jat, bool from_temp)
	fill partially the distance table by the pair relations from the temporary or old particle position. More...

virtual void	mw_updatePartial (const RefVectorWithLeader< DistanceTable > &dt_list, IndexType jat, const std::vector< bool > &from_temp)
	walker batched version of updatePartial. More...

virtual void	finalizePbyP (const ParticleSet &P)
	finalize distance table calculation after particle-by-particle moves if update() doesn't make the table up-to-date during p-by-p moves finalizePbyP takes action to bring the table up-to-date More...

virtual void	mw_finalizePbyP (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	walker batched version of finalizePbyP If not DTModes::NEED_TEMP_DATA_ON_HOST, host distance table data is not updated at all during p-by-p Thus, a recompute is necessary to update the whole host distance table for consumers like the Coulomb potential. More...

virtual int	get_first_neighbor (IndexType iat, RealType &r, PosType &dr, bool newpos) const =0
	find the first nearest neighbor More...

void	print (std::ostream &os)

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

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

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

Protected Attributes
std::vector< DistRow >	distances_
	distances_[num_targets_][num_sources_], [i][3][j] = \|r_A2[j] - r_A1[i]\| Note: Derived classes decide if it is a memory view or the actual storage More...

std::vector< DisplRow >	displacements_
	displacements_[num_targets_][3][num_sources_], [i][3][j] = r_A2[j] - r_A1[i] Note: Derived classes decide if it is a memory view or the actual storage More...

DistRow	temp_r_
	temp_r More...

DisplRow	temp_dr_
	temp_dr More...

Protected Attributes inherited from DistanceTable
const ParticleSet &	origin_

const size_t	num_sources_

const size_t	num_targets_

const std::string	name_
	name of the table More...

DTModes	modes_
	operation modes defined by DTModes More...

Additional Inherited Members
Public Types inherited from DistanceTable
using	IndexType = QMCTraits::IndexType

using	RealType = QMCTraits::RealType

using	PosType = QMCTraits::PosType

using	DistRow = Vector< RealType, aligned_allocator< RealType > >

using	DisplRow = VectorSoaContainer< RealType, DIM >

Static Public Attributes inherited from DistanceTable
static constexpr unsigned	DIM = OHMMS_DIM

Detailed Description

AB type of DistanceTable containing storage.

Definition at line 308 of file DistanceTable.h.

Constructor & Destructor Documentation

◆ DistanceTableAB()

DistanceTableAB	(	const ParticleSet &	source,
		const ParticleSet &	target,
		DTModes	modes
	)

inline

constructor using source and target ParticleSet

Definition at line 329 of file DistanceTable.h.

330 : DistanceTable(source, target, modes)

331 {}

qmcplusplus::DistanceTable::DistanceTable

DistanceTable(const ParticleSet &source, const ParticleSet &target, DTModes modes)

constructor using source and target ParticleSet

Definition: DistanceTable.h:64

Member Function Documentation

◆ getDisplacements()

const std::vector<DisplRow>& getDisplacements ( ) const

inline

return full table displacements

Definition at line 339 of file DistanceTable.h.

References DistanceTableAB::displacements_.

Referenced by JeeIOrbitalSoA< FT >::build_compact_list(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R().

339 { return displacements_; }

qmcplusplus::DistanceTableAB::displacements_

std::vector< DisplRow > displacements_

displacements_[num_targets_][3][num_sources_], [i][3][j] = r_A2[j] - r_A1[i] Note: Derived classes de...

Definition: DistanceTable.h:319

◆ getDisplRow()

const DisplRow& getDisplRow ( int iel ) const

inline

return a row of displacements for a given target particle

Definition at line 347 of file DistanceTable.h.

References DistanceTableAB::displacements_.

Referenced by J1Spin< FT >::evaluateDerivativesWF(), and J1OrbitalSoA< FT >::evaluateDerivativesWF().

347 { return displacements_[iel]; }

qmcplusplus::DistanceTableAB::displacements_

std::vector< DisplRow > displacements_

displacements_[num_targets_][3][num_sources_], [i][3][j] = r_A2[j] - r_A1[i] Note: Derived classes de...

Definition: DistanceTable.h:319

◆ getDistances()

const std::vector<DistRow>& getDistances ( ) const

inline

return full table distances

Definition at line 335 of file DistanceTable.h.

References DistanceTableAB::distances_.

Referenced by JeeIOrbitalSoA< FT >::build_compact_list(), ExampleHeComponent::evalGrad(), ExampleHeComponent::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), ExampleHeComponent::evaluateLog(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), ExampleHeComponent::ratio(), ExampleHeComponent::ratioGrad(), and qmcplusplus::TEST_CASE().

335 { return distances_; }

qmcplusplus::DistanceTableAB::distances_

std::vector< DistRow > distances_

distances_[num_targets_][num_sources_], [i][3][j] = |r_A2[j] - r_A1[i]| Note: Derived classes decide ...

Definition: DistanceTable.h:314

◆ getDistRow()

const DistRow& getDistRow ( int iel ) const

inline

return a row of distances for a given target particle

Definition at line 343 of file DistanceTable.h.

References DistanceTableAB::distances_.

Referenced by SpaceGrid::evaluate(), Backflow_eI< FT >::evaluate(), CoulombPotential< T >::evaluate_spAB(), CoulombPotential< T >::evaluateAB(), J1Spin< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivRatios(), TwoBodyJastrow< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatios(), J1OrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), SOECPotential::evaluateValueAndDerivatives(), NonLocalECPotential::evaluateValueAndDerivatives(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), Backflow_eI< FT >::evaluateWithDerivatives(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe(), and NonLocalECPotential::markAffectedElecs().

343 { return distances_[iel]; }

qmcplusplus::DistanceTableAB::distances_

std::vector< DistRow > distances_

distances_[num_targets_][num_sources_], [i][3][j] = |r_A2[j] - r_A1[i]| Note: Derived classes decide ...

Definition: DistanceTable.h:314

◆ getMultiWalkerDataPtr()

virtual const RealType* getMultiWalkerDataPtr ( ) const

inlinevirtual

return multi-walker full (all pairs) distance table data pointer

Reimplemented in SoaDistanceTableABOMPTarget< T, D, SC >.

Definition at line 358 of file DistanceTable.h.

References DistanceTable::name_.

   {
     throw std::runtime_error(name_ + " multi walker data pointer not supported");
   }

◆ getPerTargetPctlStrideSize()

virtual size_t getPerTargetPctlStrideSize ( ) const

inlinevirtual

return stride of per target pctl data. full table data = stride * num of target particles

Reimplemented in SoaDistanceTableABOMPTarget< T, D, SC >.

Definition at line 364 of file DistanceTable.h.

References DistanceTable::name_.

   {
     throw std::runtime_error(name_ + " getPerTargetPctlStrideSize not supported");
   }

◆ getTempDispls()

const DisplRow& getTempDispls ( ) const

inline

return the temporary displacements when a move is proposed

Definition at line 355 of file DistanceTable.h.

References DistanceTableAB::temp_dr_.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1Spin< FT >::acceptMove(), J1Spin< FT >::ratioGrad(), and J1OrbitalSoA< FT >::ratioGrad().

355 { return temp_dr_; }

qmcplusplus::DistanceTableAB::temp_dr_

DisplRow temp_dr_

temp_dr

Definition: DistanceTable.h:325

◆ getTempDists()

const DistRow& getTempDists ( ) const

inline

return the temporary distances when a move is proposed

Definition at line 351 of file DistanceTable.h.

References DistanceTableAB::temp_r_.

Referenced by J1OrbitalSoA< FT >::acceptMove(), J1Spin< FT >::acceptMove(), SoaCuspCorrection::evaluate_vgl(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceVGL(), J1Spin< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), SoaCuspCorrection::evaluateV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGH(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGHGH(), SoaCuspCorrection::evaluateVGL(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGL(), NonLocalECPotential::markAffectedElecs(), J1Spin< FT >::ratio(), J1OrbitalSoA< FT >::ratio(), J1OrbitalSoA< FT >::ratioGrad(), and J1Spin< FT >::ratioGrad().

351 { return temp_r_; }

qmcplusplus::DistanceTableAB::temp_r_

DistRow temp_r_

temp_r

Definition: DistanceTable.h:322

Member Data Documentation

◆ displacements_

std::vector<DisplRow> displacements_

protected

displacements_[num_targets_][3][num_sources_], [i][3][j] = r_A2[j] - r_A1[i] Note: Derived classes decide if it is a memory view or the actual storage

Definition at line 319 of file DistanceTable.h.

Referenced by SoaDistanceTableAB< T, D, SC >::evaluate(), SoaDistanceTableABOMPTarget< T, D, SC >::evaluate(), SoaDistanceTableAB< T, D, SC >::get_first_neighbor(), SoaDistanceTableABOMPTarget< T, D, SC >::get_first_neighbor(), DistanceTableAB::getDisplacements(), DistanceTableAB::getDisplRow(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), SoaDistanceTableAB< T, D, SC >::resize(), SoaDistanceTableABOMPTarget< T, D, SC >::resize(), SoaDistanceTableAB< T, D, SC >::update(), and SoaDistanceTableABOMPTarget< T, D, SC >::update().

◆ distances_

std::vector<DistRow> distances_

protected

distances_[num_targets_][num_sources_], [i][3][j] = |r_A2[j] - r_A1[i]| Note: Derived classes decide if it is a memory view or the actual storage

Definition at line 314 of file DistanceTable.h.

Referenced by SoaDistanceTableAB< T, D, SC >::evaluate(), SoaDistanceTableABOMPTarget< T, D, SC >::evaluate(), SoaDistanceTableAB< T, D, SC >::get_first_neighbor(), SoaDistanceTableABOMPTarget< T, D, SC >::get_first_neighbor(), DistanceTableAB::getDistances(), DistanceTableAB::getDistRow(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::releaseResource(), SoaDistanceTableAB< T, D, SC >::resize(), SoaDistanceTableABOMPTarget< T, D, SC >::resize(), SoaDistanceTableAB< T, D, SC >::update(), and SoaDistanceTableABOMPTarget< T, D, SC >::update().

◆ temp_dr_

DisplRow temp_dr_

protected

temp_dr

Definition at line 325 of file DistanceTable.h.

Referenced by SoaDistanceTableAB< T, D, SC >::get_first_neighbor(), SoaDistanceTableABOMPTarget< T, D, SC >::get_first_neighbor(), DistanceTableAB::getTempDispls(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), SoaDistanceTableAB< T, D, SC >::resize(), SoaDistanceTableABOMPTarget< T, D, SC >::SoaDistanceTableABOMPTarget(), SoaDistanceTableAB< T, D, SC >::update(), and SoaDistanceTableABOMPTarget< T, D, SC >::update().

◆ temp_r_

DistRow temp_r_

protected

temp_r

Definition at line 322 of file DistanceTable.h.

Referenced by SoaDistanceTableAB< T, D, SC >::get_first_neighbor(), SoaDistanceTableABOMPTarget< T, D, SC >::get_first_neighbor(), DistanceTableAB::getTempDists(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), SoaDistanceTableAB< T, D, SC >::resize(), SoaDistanceTableABOMPTarget< T, D, SC >::SoaDistanceTableABOMPTarget(), SoaDistanceTableAB< T, D, SC >::update(), and SoaDistanceTableABOMPTarget< T, D, SC >::update().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/DistanceTable.h

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ DistanceTableAB()

Member Function Documentation

◆ getDisplacements()

◆ getDisplRow()

◆ getDistances()

◆ getDistRow()

◆ getMultiWalkerDataPtr()

◆ getPerTargetPctlStrideSize()

◆ getTempDispls()

◆ getTempDists()

Member Data Documentation

◆ displacements_

◆ distances_

◆ temp_dr_

◆ temp_r_