quantum variables of all the particles More...

Inheritance diagram for DynamicCoordinates:

Collaboration diagram for DynamicCoordinates:

Public Types
using	RealType = QMCTraits::RealType

using	PosType = QMCTraits::PosType

using	ParticlePos = PtclOnLatticeTraits::ParticlePos

using	PosVectorSoa = VectorSoaContainer< RealType, QMCTraits::DIM >

Public Member Functions
	DynamicCoordinates (const DynamicCoordinateKind kind_in)

	DynamicCoordinates (const DynamicCoordinates &)=default

DynamicCoordinates &	operator= (const DynamicCoordinates &)=delete

DynamicCoordinateKind	getKind () const

virtual	~DynamicCoordinates ()=default

virtual std::unique_ptr< DynamicCoordinates >	makeClone ()=0

virtual void	resize (size_t n)=0
	resize internal storages based on the number of particles More...

virtual size_t	size () const =0
	return the number of particles More...

virtual void	setAllParticlePos (const ParticlePos &R)=0
	overwrite the positions of all the particles. More...

virtual void	setOneParticlePos (const PosType &pos, size_t iat)=0
	overwrite the position of one the particle. More...

virtual void	mw_copyActivePos (const RefVectorWithLeader< DynamicCoordinates > &coords_list, size_t iat, const std::vector< PosType > &new_positions) const
	copy the active positions of particles with a uniform id in all the walkers to a single internal buffer. More...

virtual void	mw_acceptParticlePos (const RefVectorWithLeader< DynamicCoordinates > &coords_list, size_t iat, const std::vector< PosType > &new_positions, const std::vector< bool > &isAccepted) const =0
	overwrite the positions of particles with a uniform id in all the walkers upon acceptance. More...

virtual const PosVectorSoa &	getAllParticlePos () const =0
	all particle position accessor More...

virtual PosType	getOneParticlePos (size_t iat) const =0
	one particle position accessor More...

virtual void	donePbyP ()
	secure internal data consistency after p-by-p moves More...

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

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

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

Protected Attributes
const DynamicCoordinateKind	variable_kind_
	type of dynamic coordinates More...

Detailed Description

quantum variables of all the particles

Definition at line 37 of file DynamicCoordinates.h.

Member Typedef Documentation

◆ ParticlePos

using ParticlePos = PtclOnLatticeTraits::ParticlePos

Definition at line 42 of file DynamicCoordinates.h.

◆ PosType

using PosType = QMCTraits::PosType

Definition at line 41 of file DynamicCoordinates.h.

◆ PosVectorSoa

using PosVectorSoa = VectorSoaContainer<RealType, QMCTraits::DIM>

Definition at line 43 of file DynamicCoordinates.h.

◆ RealType

using RealType = QMCTraits::RealType

Definition at line 40 of file DynamicCoordinates.h.

Constructor & Destructor Documentation

◆ DynamicCoordinates() [1/2]

DynamicCoordinates ( const DynamicCoordinateKind kind_in )

inline

Definition at line 45 of file DynamicCoordinates.h.

45 : variable_kind_(kind_in) {}

qmcplusplus::DynamicCoordinates::variable_kind_

const DynamicCoordinateKind variable_kind_

type of dynamic coordinates

Definition: DynamicCoordinates.h:113

◆ DynamicCoordinates() [2/2]

DynamicCoordinates ( const DynamicCoordinates & )

default

◆ ~DynamicCoordinates()

virtual ~DynamicCoordinates ( )

virtualdefault

Member Function Documentation

◆ acquireResource()

virtual void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< DynamicCoordinates > &	coords_list
	)		const

inlinevirtual

acquire a shared resource from a collection

Reimplemented in RealSpacePositionsOMPTarget.

Definition at line 102 of file DynamicCoordinates.h.

104 {}

◆ createResource()

virtual void createResource ( ResourceCollection & collection ) const

inlinevirtual

initialize a shared resource and hand it to a collection

Reimplemented in RealSpacePositionsOMPTarget.

Definition at line 99 of file DynamicCoordinates.h.

99 {}

◆ donePbyP()

virtual void donePbyP ( )

inlinevirtual

secure internal data consistency after p-by-p moves

Reimplemented in RealSpacePositionsOMPTarget.

Definition at line 96 of file DynamicCoordinates.h.

96 {}

◆ getAllParticlePos()

virtual const PosVectorSoa& getAllParticlePos ( ) const

pure virtual

all particle position accessor

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

Referenced by SoaDistanceTableAB< T, D, SC >::evaluate(), SoaDistanceTableAA< T, D, SC >::evaluate(), SoaDistanceTableAAOMPTarget< T, D, SC >::evaluate(), SoaDistanceTableABOMPTarget< T, D, SC >::evaluate(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableAA< T, D, SC >::move(), SoaDistanceTableAAOMPTarget< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), and qmcplusplus::TEST_CASE().

◆ getKind()

DynamicCoordinateKind getKind ( ) const

inline

Definition at line 50 of file DynamicCoordinates.h.

References DynamicCoordinates::variable_kind_.

Referenced by HamiltonianFactory::addCoulombPotential(), RadialJastrowBuilder::buildComponent(), CoulombPBCAA::CoulombPBCAA(), RadialJastrowBuilder::createJ1(), and J1OrbitalSoA< FT >::J1OrbitalSoA().

50 { return variable_kind_; }

qmcplusplus::DynamicCoordinates::variable_kind_

const DynamicCoordinateKind variable_kind_

type of dynamic coordinates

Definition: DynamicCoordinates.h:113

◆ getOneParticlePos()

virtual PosType getOneParticlePos ( size_t iat ) const

pure virtual

one particle position accessor

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

◆ makeClone()

virtual std::unique_ptr<DynamicCoordinates> makeClone ( )

pure virtual

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

◆ mw_acceptParticlePos()

virtual void mw_acceptParticlePos	(	const RefVectorWithLeader< DynamicCoordinates > &	coords_list,
		size_t	iat,
		const std::vector< PosType > &	new_positions,
		const std::vector< bool > &	isAccepted
	)		const

pure virtual

overwrite the positions of particles with a uniform id in all the walkers upon acceptance.

Parameters

coords_list	a batch of DynamicCoordinates
iat	paricle id, uniform across coords_list
new_positions	proposed positions
isAccepted	accept/reject info

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

◆ mw_copyActivePos()

virtual void mw_copyActivePos	(	const RefVectorWithLeader< DynamicCoordinates > &	coords_list,
		size_t	iat,
		const std::vector< PosType > &	new_positions
	)		const

inlinevirtual

copy the active positions of particles with a uniform id in all the walkers to a single internal buffer.

Parameters

coords_list	a batch of DynamicCoordinates
iat	paricle id, uniform across coords_list
new_positions	proposed positions

Reimplemented in RealSpacePositionsOMPTarget.

Definition at line 72 of file DynamicCoordinates.h.

References RefVectorWithLeader< T >::getLeader().

   {
     assert(this == &coords_list.getLeader());
   }

◆ operator=()

DynamicCoordinates& operator= ( const DynamicCoordinates & )

delete

◆ releaseResource()

virtual void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< DynamicCoordinates > &	coords_list
	)		const

inlinevirtual

return a shared resource to a collection

Reimplemented in RealSpacePositionsOMPTarget.

Definition at line 107 of file DynamicCoordinates.h.

109 {}

◆ resize()

virtual void resize ( size_t n )

pure virtual

resize internal storages based on the number of particles

Parameters

n	the number of particles

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

◆ setAllParticlePos()

virtual void setAllParticlePos ( const ParticlePos & R )

pure virtual

overwrite the positions of all the particles.

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

◆ setOneParticlePos()

virtual void setOneParticlePos	(	const PosType &	pos,
		size_t	iat
	)

pure virtual

overwrite the position of one the particle.

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

◆ size()

virtual size_t size ( ) const

pure virtual

return the number of particles

Implemented in RealSpacePositionsOMPTarget, and RealSpacePositions.

Member Data Documentation

◆ variable_kind_

const DynamicCoordinateKind variable_kind_

protected

type of dynamic coordinates

Definition at line 113 of file DynamicCoordinates.h.

Referenced by DynamicCoordinates::getKind().

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

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

Public Types

Public Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ ParticlePos

◆ PosType

◆ PosVectorSoa

◆ RealType

Constructor & Destructor Documentation

◆ DynamicCoordinates() [1/2]

◆ DynamicCoordinates() [2/2]

◆ ~DynamicCoordinates()

Member Function Documentation

◆ acquireResource()

◆ createResource()

◆ donePbyP()

◆ getAllParticlePos()

◆ getKind()

◆ getOneParticlePos()

◆ makeClone()

◆ mw_acceptParticlePos()

◆ mw_copyActivePos()

◆ operator=()

◆ releaseResource()

◆ resize()

◆ setAllParticlePos()

◆ setOneParticlePos()

◆ size()

Member Data Documentation

◆ variable_kind_