AA type of DistanceTable containing storage. More...

Inheritance diagram for DistanceTableAA:

Collaboration diagram for DistanceTableAA:

Public Member Functions
	DistanceTableAA (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...

const DistRow &	getOldDists () const
	return old distances set up by move() for optimized distance table consumers More...

const DisplRow &	getOldDispls () const
	return old displacements set up by move() for optimized distance table consumers More...

virtual size_t	get_num_particls_stored () const

virtual const RealType *	getMultiWalkerTempDataPtr () const
	return multi walker temporary pair distance table data pointer More...

virtual const RealType *	mw_evalDistsInRange (const RefVectorWithLeader< DistanceTable > &dt_list, const RefVectorWithLeader< ParticleSet > &p_list, size_t range_begin, size_t range_end) const

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 For only the lower triangle (j<i) data can be accessed safely. 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 only the lower triangle (j<i) is defined. More...

DistRow	temp_r_
	temp_r More...

DisplRow	temp_dr_
	temp_dr More...

DistRow	old_r_
	old distances More...

DisplRow	old_dr_
	old displacements 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

AA type of DistanceTable containing storage.

Definition at line 223 of file DistanceTable.h.

Constructor & Destructor Documentation

◆ DistanceTableAA()

DistanceTableAA	(	const ParticleSet &	target,
		DTModes	modes
	)

inline

constructor using source and target ParticleSet

Definition at line 256 of file DistanceTable.h.

256 : DistanceTable(target, target, modes) {}

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

◆ get_num_particls_stored()

virtual size_t get_num_particls_stored ( ) const

inlinevirtual

Reimplemented in SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 290 of file DistanceTable.h.

290 { return 0; }

◆ getDisplacements()

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

inline

return full table displacements

Definition at line 264 of file DistanceTable.h.

References DistanceTableAA::displacements_.

264 { return displacements_; }

qmcplusplus::DistanceTableAA::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:240

◆ getDisplRow()

const DisplRow& getDisplRow ( int iel ) const

inline

return a row of displacements for a given target particle

Definition at line 272 of file DistanceTable.h.

References DistanceTableAA::displacements_.

Referenced by CoulombPotential< T >::evaluateAAForces().

272 { return displacements_[iel]; }

qmcplusplus::DistanceTableAA::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:240

◆ getDistances()

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

inline

return full table distances

Definition at line 260 of file DistanceTable.h.

References DistanceTableAA::distances_.

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

260 { return distances_; }

qmcplusplus::DistanceTableAA::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:234

◆ getDistRow()

const DistRow& getDistRow ( int iel ) const

inline

return a row of distances for a given target particle

Definition at line 268 of file DistanceTable.h.

References DistanceTableAA::distances_.

Referenced by Backflow_ee< FT >::evaluate(), CoulombPotential< T >::evaluate_spAA(), CoulombPotential< T >::evaluateAA(), CoulombPotential< T >::evaluateAAForces(), TwoBodyJastrow< FT >::evaluateDerivRatios(), and Backflow_ee< FT >::evaluateWithDerivatives().

268 { return distances_[iel]; }

qmcplusplus::DistanceTableAA::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:234

◆ getMultiWalkerTempDataPtr()

virtual const RealType* getMultiWalkerTempDataPtr ( ) const

inlinevirtual

return multi walker temporary pair distance table data pointer

Reimplemented in SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 293 of file DistanceTable.h.

References DistanceTable::name_.

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

◆ getOldDispls()

const DisplRow& getOldDispls ( ) const

inline

return old displacements set up by move() for optimized distance table consumers

Definition at line 288 of file DistanceTable.h.

References DistanceTableAA::old_dr_.

288 { return old_dr_; }

qmcplusplus::DistanceTableAA::old_dr_

DisplRow old_dr_

old displacements

Definition: DistanceTable.h:252

◆ getOldDists()

const DistRow& getOldDists ( ) const

inline

return old distances set up by move() for optimized distance table consumers

Definition at line 284 of file DistanceTable.h.

References DistanceTableAA::old_r_.

284 { return old_r_; }

qmcplusplus::DistanceTableAA::old_r_

DistRow old_r_

old distances

Definition: DistanceTable.h:249

◆ getTempDispls()

const DisplRow& getTempDispls ( ) const

inline

return the temporary displacements when a move is proposed

Definition at line 280 of file DistanceTable.h.

References DistanceTableAA::temp_dr_.

Referenced by TwoBodyJastrow< FT >::ratioGrad().

280 { return temp_dr_; }

qmcplusplus::DistanceTableAA::temp_dr_

DisplRow temp_dr_

temp_dr

Definition: DistanceTable.h:246

◆ getTempDists()

const DistRow& getTempDists ( ) const

inline

return the temporary distances when a move is proposed

Definition at line 276 of file DistanceTable.h.

References DistanceTableAA::temp_r_.

Referenced by TwoBodyJastrow< FT >::acceptMove(), TwoBodyJastrow< FT >::evaluateRatiosAlltoOne(), TwoBodyJastrow< FT >::ratio(), and TwoBodyJastrow< FT >::ratioGrad().

276 { return temp_r_; }

qmcplusplus::DistanceTableAA::temp_r_

DistRow temp_r_

temp_r

Definition: DistanceTable.h:243

◆ mw_evalDistsInRange()

virtual const RealType* mw_evalDistsInRange	(	const RefVectorWithLeader< DistanceTable > &	dt_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		size_t	range_begin,
		size_t	range_end
	)		const

inlinevirtual

Reimplemented in SoaDistanceTableAAOMPTarget< T, D, SC >.

Definition at line 298 of file DistanceTable.h.

   {
     return nullptr;
   }

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 only the lower triangle (j<i) is defined.

See the note of distances_.

Definition at line 240 of file DistanceTable.h.

◆ 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 For only the lower triangle (j<i) data can be accessed safely.

There is no bound check to protect j>=i terms as the nature of operator[]. When the storage of the table is allocated as a single memory segment, out-of-bound access is still within the segment and thus doesn't trigger an alarm by the address sanitizer.

Definition at line 234 of file DistanceTable.h.

◆ old_dr_

DisplRow old_dr_

protected

old displacements

Definition at line 252 of file DistanceTable.h.

Referenced by DistanceTableAA::getOldDispls(), SoaDistanceTableAA< T, D, SC >::move(), SoaDistanceTableAAOMPTarget< T, D, SC >::move(), SoaDistanceTableAA< T, D, SC >::resize(), SoaDistanceTableAA< T, D, SC >::updatePartial(), and SoaDistanceTableAAOMPTarget< T, D, SC >::updatePartial().

◆ old_r_

DistRow old_r_

protected

old distances

Definition at line 249 of file DistanceTable.h.

Referenced by DistanceTableAA::getOldDists(), SoaDistanceTableAA< T, D, SC >::move(), SoaDistanceTableAAOMPTarget< T, D, SC >::move(), SoaDistanceTableAA< T, D, SC >::resize(), SoaDistanceTableAA< T, D, SC >::updatePartial(), and SoaDistanceTableAAOMPTarget< T, D, SC >::updatePartial().

◆ temp_dr_

DisplRow temp_dr_

protected

temp_dr

Definition at line 246 of file DistanceTable.h.

Referenced by SoaDistanceTableAA< T, D, SC >::get_first_neighbor(), SoaDistanceTableAAOMPTarget< T, D, SC >::get_first_neighbor(), DistanceTableAA::getTempDispls(), SoaDistanceTableAA< T, D, SC >::move(), SoaDistanceTableAAOMPTarget< T, D, SC >::move(), SoaDistanceTableAA< T, D, SC >::resize(), SoaDistanceTableAA< T, D, SC >::update(), SoaDistanceTableAAOMPTarget< T, D, SC >::update(), SoaDistanceTableAA< T, D, SC >::updatePartial(), and SoaDistanceTableAAOMPTarget< T, D, SC >::updatePartial().

◆ temp_r_

DistRow temp_r_

protected

temp_r

Definition at line 243 of file DistanceTable.h.

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

◆ DistanceTableAA()

Member Function Documentation

◆ get_num_particls_stored()

◆ getDisplacements()

◆ getDisplRow()

◆ getDistances()

◆ getDistRow()

◆ getMultiWalkerTempDataPtr()

◆ getOldDispls()

◆ getOldDists()

◆ getTempDispls()

◆ getTempDists()

◆ mw_evalDistsInRange()

Member Data Documentation

◆ displacements_

◆ distances_

◆ old_dr_

◆ old_r_

◆ temp_dr_

◆ temp_r_