Abstract class to manage operations on pair data between two ParticleSets. More...

Inheritance diagram for DistanceTable:

Collaboration diagram for DistanceTable:

Public Types
using	IndexType = QMCTraits::IndexType

using	RealType = QMCTraits::RealType

using	PosType = QMCTraits::PosType

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

using	DisplRow = VectorSoaContainer< RealType, DIM >

Public Member Functions
	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...

Static Public Attributes
static constexpr unsigned	DIM = OHMMS_DIM

Protected Attributes
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...

Detailed Description

Abstract class to manage operations on pair data between two ParticleSets.

Each DistanceTable object is defined by Source and Target of ParticleSet types. This base class doesn't contain storage. It is intended for update/compute invoked by ParticleSet. Derived AA/AB classes handle the actual storage and data access.

Definition at line 38 of file DistanceTable.h.

Member Typedef Documentation

◆ DisplRow

using DisplRow = VectorSoaContainer<RealType, DIM>

Definition at line 47 of file DistanceTable.h.

◆ DistRow

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

Definition at line 46 of file DistanceTable.h.

◆ IndexType

using IndexType = QMCTraits::IndexType

Definition at line 43 of file DistanceTable.h.

◆ PosType

using PosType = QMCTraits::PosType

Definition at line 45 of file DistanceTable.h.

◆ RealType

using RealType = QMCTraits::RealType

Definition at line 44 of file DistanceTable.h.

Constructor & Destructor Documentation

◆ DistanceTable() [1/2]

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

inline

constructor using source and target ParticleSet

Definition at line 64 of file DistanceTable.h.

       : origin_(source),
         num_sources_(source.getTotalNum()),
         num_targets_(target.getTotalNum()),
         name_(source.getName() + "_" + target.getName()),
         modes_(modes)
   {}

◆ DistanceTable() [2/2]

DistanceTable ( const DistanceTable & )

delete

copy constructor. deleted

◆ ~DistanceTable()

virtual ~DistanceTable ( )

virtualdefault

virutal destructor

Member Function Documentation

◆ acquireResource()

virtual void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< DistanceTable > &	dt_list
	)		const

inlinevirtual

acquire a shared resource from a collection

Reimplemented in SoaDistanceTableABOMPTarget< T, D, SC >, and SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 214 of file DistanceTable.h.

215 {}

◆ centers()

size_t centers ( ) const

inline

returns the number of centers

Definition at line 91 of file DistanceTable.h.

References ParticleSet::getTotalNum(), and DistanceTable::origin_.

91 { return origin_.getTotalNum(); }

qmcplusplus::ParticleSet::getTotalNum

size_t getTotalNum() const

Definition: ParticleSet.h:493

qmcplusplus::DistanceTable::origin_

const ParticleSet & origin_

Definition: DistanceTable.h:51

◆ createResource()

virtual void createResource ( ResourceCollection & collection ) const

inlinevirtual

initialize a shared resource and hand it to a collection

Reimplemented in SoaDistanceTableABOMPTarget< T, D, SC >, and SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 211 of file DistanceTable.h.

211 {}

◆ evaluate()

virtual void evaluate ( ParticleSet & P )

pure virtual

evaluate the full Distance Table

Parameters

P	the target particle set

Implemented in SoaDistanceTableABOMPTarget< T, D, SC >, SoaDistanceTableAAOMPTarget< T, D, SC >, SoaDistanceTableAA< T, D, SC >, and SoaDistanceTableAB< T, D, SC >.

Referenced by DistanceTable::mw_evaluate().

◆ finalizePbyP()

virtual void finalizePbyP ( const ParticleSet & P )

inlinevirtual

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

Definition at line 182 of file DistanceTable.h.

Referenced by DistanceTable::mw_finalizePbyP().

182 {}

◆ get_first_neighbor()

virtual int get_first_neighbor	(	IndexType	iat,
		RealType &	r,
		PosType &	dr,
		bool	newpos
	)		const

pure virtual

find the first nearest neighbor

Parameters

iat	source particle id
r	distance
dr	displacement
newpos	if true, use the data in temp_r_ and temp_dr_ for the proposed move. if false, use the data in distance_[iat] and displacements_[iat]

Returns: the id of the nearest particle, -1 not found

Implemented in SoaDistanceTableAB< T, D, SC >.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_v(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgh(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgl().

◆ get_origin()

const ParticleSet& get_origin ( ) const

inline

returns the reference the origin particleset

Definition at line 88 of file DistanceTable.h.

References DistanceTable::origin_.

88 { return origin_; }

qmcplusplus::DistanceTable::origin_

const ParticleSet & origin_

Definition: DistanceTable.h:51

◆ getModes()

DTModes getModes ( ) const

inline

get modes

Definition at line 79 of file DistanceTable.h.

References DistanceTable::modes_.

79 { return modes_; }

qmcplusplus::DistanceTable::modes_

DTModes modes_

operation modes defined by DTModes

Definition: DistanceTable.h:60

◆ getName()

const std::string& getName ( ) const

inline

return the name of table

Definition at line 85 of file DistanceTable.h.

References DistanceTable::name_.

85 { return name_; }

qmcplusplus::DistanceTable::name_

const std::string name_

name of the table

Definition: DistanceTable.h:57

◆ move()

virtual void move	(	const ParticleSet &	P,
		const PosType &	rnew,
		const IndexType	iat,
		bool	prepare_old = `true`
	)

pure virtual

evaluate the temporary pair relations when a move is proposed

Parameters

P	the target particle set
rnew	proposed new position
iat	the particle to be moved
prepare_old	if true, prepare (temporary) old distances and displacements for using getOldDists and getOldDispls functions in acceptMove.

Note: some distance table consumers (WaveFunctionComponent) have optimized code paths which require prepare_old = true for accepting a move. Drivers/Hamiltonians know whether moves will be accepted or not and manage this flag when calling ParticleSet::makeMoveXXX functions.

Implemented in SoaDistanceTableABOMPTarget< T, D, SC >, SoaDistanceTableAAOMPTarget< T, D, SC >, SoaDistanceTableAA< T, D, SC >, and SoaDistanceTableAB< T, D, SC >.

Referenced by DistanceTable::mw_move().

◆ mw_evaluate()

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

inlinevirtual

Reimplemented in SoaDistanceTableABOMPTarget< T, D, SC >.

Definition at line 103 of file DistanceTable.h.

References DistanceTable::evaluate().

Referenced by SoaDistanceTableAAOMPTarget< T, D, SC >::mw_finalizePbyP().

   {
     for (int iw = 0; iw < dt_list.size(); iw++)
       dt_list[iw].evaluate(p_list[iw]);
   }

◆ mw_finalizePbyP()

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

inlinevirtual

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.

Reimplemented in SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 188 of file DistanceTable.h.

References DistanceTable::finalizePbyP().

   {
     for (int iw = 0; iw < dt_list.size(); iw++)
       dt_list[iw].finalizePbyP(p_list[iw]);
   }

◆ mw_move()

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

inlinevirtual

walker batched version of move.

this function may be implemented asynchronously. Additional synchroniziation for collecting results should be handled by the caller. If DTModes::NEED_TEMP_DATA_ON_HOST, host data will be updated. If no consumer requests data on the host, the transfer is skipped.

Reimplemented in SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 140 of file DistanceTable.h.

References DistanceTable::move().

   {
     for (int iw = 0; iw < dt_list.size(); iw++)
       dt_list[iw].move(p_list[iw], rnew_list[iw], iat, prepare_old);
   }

◆ mw_recompute()

virtual void mw_recompute	(	const RefVectorWithLeader< DistanceTable > &	dt_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const std::vector< bool > &	recompute
	)		const

inlinevirtual

recompute multi walker internal data, recompute

Parameters

dt_list	the distance table batch
p_list	the target particle set batch
recompute	if true, must recompute. Otherwise, implementation dependent.

Reimplemented in SoaDistanceTableABOMPTarget< T, D, SC >.

Definition at line 115 of file DistanceTable.h.

   {
     for (int iw = 0; iw < dt_list.size(); iw++)
       if (recompute[iw])
         dt_list[iw].evaluate(p_list[iw]);
   }

◆ mw_updatePartial()

virtual void mw_updatePartial	(	const RefVectorWithLeader< DistanceTable > &	dt_list,
		IndexType	jat,
		const std::vector< bool > &	from_temp
	)

inlinevirtual

walker batched version of updatePartial.

If not DTModes::NEED_TEMP_DATA_ON_HOST, host data is not up-to-date and host distance table will not be updated.

Reimplemented in SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 170 of file DistanceTable.h.

References DistanceTable::updatePartial().

   {
     for (int iw = 0; iw < dt_list.size(); iw++)
       dt_list[iw].updatePartial(jat, from_temp[iw]);
   }

◆ print()

void print ( std::ostream & os )

inline

Definition at line 205 of file DistanceTable.h.

   {
     throw std::runtime_error("DistanceTable::print is not supported");
   }

◆ releaseResource()

virtual void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< DistanceTable > &	dt_list
	)		const

inlinevirtual

return a shared resource to a collection

Reimplemented in SoaDistanceTableABOMPTarget< T, D, SC >, and SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 218 of file DistanceTable.h.

219 {}

◆ setModes()

void setModes ( DTModes modes )

inline

set modes

Definition at line 82 of file DistanceTable.h.

References DistanceTable::modes_.

82 { modes_ = modes; }

qmcplusplus::DistanceTable::modes_

DTModes modes_

operation modes defined by DTModes

Definition: DistanceTable.h:60

◆ sources()

size_t sources ( ) const

inline

returns the number of source particles

Definition at line 97 of file DistanceTable.h.

References DistanceTable::num_sources_.

Referenced by Backflow_eI< FT >::evaluatePbyP().

97 { return num_sources_; }

qmcplusplus::DistanceTable::num_sources_

const size_t num_sources_

Definition: DistanceTable.h:53

◆ targets()

size_t targets ( ) const

inline

returns the number of centers

Definition at line 94 of file DistanceTable.h.

References DistanceTable::num_targets_.

Referenced by SoaDistanceTableABOMPTarget< T, D, SC >::associateResource(), CoulombPotential< T >::evaluate_spAB(), and CoulombPotential< T >::evaluateAB().

94 { return num_targets_; }

qmcplusplus::DistanceTable::num_targets_

const size_t num_targets_

Definition: DistanceTable.h:54

◆ update()

virtual void update ( IndexType jat )

pure virtual

update the distance table by the pair relations from the temporal position.

Used when a move is accepted in regular mode

Parameters

iat	the particle with an accepted move

Implemented in SoaDistanceTableAAOMPTarget< T, D, SC >, SoaDistanceTableABOMPTarget< T, D, SC >, SoaDistanceTableAA< T, D, SC >, and SoaDistanceTableAB< T, D, SC >.

Referenced by DistanceTable::updatePartial().

◆ updatePartial()

virtual void updatePartial	(	IndexType	jat,
		bool	from_temp
	)

inlinevirtual

fill partially the distance table by the pair relations from the temporary or old particle position.

Used in forward mode when a move is reject

Parameters

iat	the particle with an accepted move
from_temp	if true, copy from temp. if false, copy from old

Reimplemented in SoaDistanceTableAAOMPTarget< T, D, SC >, and SoaDistanceTableAA< T, D, SC >.

Definition at line 161 of file DistanceTable.h.

References DistanceTable::update().

Referenced by DistanceTable::mw_updatePartial().

   {
     if (from_temp)
       update(jat);
   }

Member Data Documentation

◆ DIM

constexpr unsigned DIM = OHMMS_DIM

static

Definition at line 41 of file DistanceTable.h.

◆ modes_

DTModes modes_

protected

operation modes defined by DTModes

Definition at line 60 of file DistanceTable.h.

Referenced by DistanceTable::getModes(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::mw_evaluate(), SoaDistanceTableAAOMPTarget< T, D, SC >::mw_finalizePbyP(), SoaDistanceTableAAOMPTarget< T, D, SC >::mw_move(), SoaDistanceTableAAOMPTarget< T, D, SC >::mw_updatePartial(), and DistanceTable::setModes().

◆ name_

const std::string name_

protected

name of the table

Definition at line 57 of file DistanceTable.h.

Referenced by DistanceTableAB::getMultiWalkerDataPtr(), DistanceTableAA::getMultiWalkerTempDataPtr(), DistanceTable::getName(), and DistanceTableAB::getPerTargetPctlStrideSize().

◆ num_sources_

const size_t num_sources_

protected

Definition at line 53 of file DistanceTable.h.

◆ num_targets_

const size_t num_targets_

protected

Definition at line 54 of file DistanceTable.h.

◆ origin_

const ParticleSet& origin_

protected

Definition at line 51 of file DistanceTable.h.

Referenced by DistanceTable::centers(), SoaDistanceTableAB< T, D, SC >::evaluate(), SoaDistanceTableABOMPTarget< T, D, SC >::evaluate(), DistanceTable::get_origin(), SoaDistanceTableAB< T, D, SC >::move(), and SoaDistanceTableABOMPTarget< T, D, SC >::move().

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

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

Public Types

Public Member Functions

Static Public Attributes

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ DisplRow

◆ DistRow

◆ IndexType

◆ PosType

◆ RealType

Constructor & Destructor Documentation

◆ DistanceTable() [1/2]

◆ DistanceTable() [2/2]

◆ ~DistanceTable()

Member Function Documentation

◆ acquireResource()

◆ centers()

◆ createResource()

◆ evaluate()

◆ finalizePbyP()

◆ get_first_neighbor()

◆ get_origin()

◆ getModes()

◆ getName()

◆ move()

◆ mw_evaluate()

◆ mw_finalizePbyP()

◆ mw_move()

◆ mw_recompute()

◆ mw_updatePartial()

◆ print()

◆ releaseResource()

◆ setModes()

◆ sources()

◆ targets()

◆ update()

◆ updatePartial()

Member Data Documentation

◆ DIM

◆ modes_

◆ name_

◆ num_sources_

◆ num_targets_

◆ origin_