RealSpacePositions Class Reference

Introduced to handle virtual moves and ratio computations, e.g. More...

Inheritance diagram for RealSpacePositions:

Collaboration diagram for RealSpacePositions:

Public Types
using	ParticlePos = PtclOnLatticeTraits::ParticlePos
using	RealType = QMCTraits::RealType
using	PosType = QMCTraits::PosType
Public Types inherited from DynamicCoordinates
using	RealType = QMCTraits::RealType
using	PosType = QMCTraits::PosType
using	ParticlePos = PtclOnLatticeTraits::ParticlePos
using	PosVectorSoa = VectorSoaContainer< RealType, QMCTraits::DIM >

Public Member Functions
	RealSpacePositions ()
std::unique_ptr< DynamicCoordinates >	makeClone () override
void	resize (size_t n) override
	resize internal storages based on the number of particles More...
size_t	size () const override
	return the number of particles More...
void	setAllParticlePos (const ParticlePos &R) override
	overwrite the positions of all the particles. More...
void	setOneParticlePos (const PosType &pos, size_t iat) override
	overwrite the position of one the particle. More...
void	mw_acceptParticlePos (const RefVectorWithLeader< DynamicCoordinates > &coords_list, size_t iat, const std::vector< PosType > &new_positions, const std::vector< bool > &isAccepted) const override
	overwrite the positions of particles with a uniform id in all the walkers upon acceptance. More...
const PosVectorSoa &	getAllParticlePos () const override
	all particle position accessor More...
PosType	getOneParticlePos (size_t iat) const override
	one particle position accessor More...
Public Member Functions inherited from DynamicCoordinates
	DynamicCoordinates (const DynamicCoordinateKind kind_in)
	DynamicCoordinates (const DynamicCoordinates &)=default
DynamicCoordinates &	operator= (const DynamicCoordinates &)=delete
DynamicCoordinateKind	getKind () const
virtual	~DynamicCoordinates ()=default
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	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...

Private Attributes
PosVectorSoa	RSoA
	particle positions in SoA layout More...

Additional Inherited Members
Protected Attributes inherited from DynamicCoordinates
const DynamicCoordinateKind	variable_kind_
	type of dynamic coordinates More...

Detailed Description

Introduced to handle virtual moves and ratio computations, e.g.

for non-local PP evaluations.

Definition at line 25 of file RealSpacePositions.h.

Member Typedef Documentation

ParticlePos

using ParticlePos = PtclOnLatticeTraits::ParticlePos

Definition at line 28 of file RealSpacePositions.h.

PosType

using PosType = QMCTraits::PosType

Definition at line 30 of file RealSpacePositions.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 29 of file RealSpacePositions.h.

Constructor & Destructor Documentation

RealSpacePositions()

RealSpacePositions ( )

inline

Definition at line 32 of file RealSpacePositions.h.

: DynamicCoordinates(DynamicCoordinateKind::DC_POS) {}

Member Function Documentation

getAllParticlePos()

const PosVectorSoa& getAllParticlePos ( ) const

inlineoverridevirtual

all particle position accessor

Implements DynamicCoordinates.

Definition at line 57 of file RealSpacePositions.h.

References RealSpacePositions::RSoA.

{ return RSoA; }

getOneParticlePos()

PosType getOneParticlePos ( size_t  iat ) const

inlineoverridevirtual

one particle position accessor

Implements DynamicCoordinates.

Definition at line 58 of file RealSpacePositions.h.

References RealSpacePositions::RSoA.

{ return RSoA[iat]; }

makeClone()

std::unique_ptr<DynamicCoordinates> makeClone ( )

inlineoverridevirtual

Implements DynamicCoordinates.

Definition at line 34 of file RealSpacePositions.h.

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

mw_acceptParticlePos()

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

inlineoverridevirtual

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

Implements DynamicCoordinates.

Definition at line 46 of file RealSpacePositions.h.

References RefVectorWithLeader< T >::getLeader().

  {
    assert(this == &coords_list.getLeader());
    for (size_t iw = 0; iw < isAccepted.size(); iw++)
      if (isAccepted[iw])
        coords_list[iw].setOneParticlePos(new_positions[iw], iat);
  }

resize()

void resize ( size_t  n )

inlineoverridevirtual

resize internal storages based on the number of particles

Parameters

n	the number of particles

Implements DynamicCoordinates.

Definition at line 36 of file RealSpacePositions.h.

References qmcplusplus::n, VectorSoaContainer< T, D, Alloc >::resize(), and RealSpacePositions::RSoA.

Referenced by RealSpacePositions::setAllParticlePos().

{ RSoA.resize(n); }

setAllParticlePos()

void setAllParticlePos ( const ParticlePos &  R )

inlineoverridevirtual

overwrite the positions of all the particles.

Implements DynamicCoordinates.

Definition at line 39 of file RealSpacePositions.h.

References VectorSoaContainer< T, D, Alloc >::copyIn(), RealSpacePositions::resize(), RealSpacePositions::RSoA, and Vector< T, Alloc >::size().

  {
    resize(R.size());
    RSoA.copyIn(R);
  }

setOneParticlePos()

void setOneParticlePos ( const PosType &  pos, size_t  iat  )

inlineoverridevirtual

overwrite the position of one the particle.

Implements DynamicCoordinates.

Definition at line 44 of file RealSpacePositions.h.

References RealSpacePositions::RSoA.

{ RSoA(iat) = pos; }

size()

size_t size ( ) const

inlineoverridevirtual

return the number of particles

Implements DynamicCoordinates.

Definition at line 37 of file RealSpacePositions.h.

References RealSpacePositions::RSoA, and VectorSoaContainer< T, D, Alloc >::size().

{ return RSoA.size(); }

Member Data Documentation

RSoA

PosVectorSoa RSoA

private

particle positions in SoA layout

Definition at line 62 of file RealSpacePositions.h.

Referenced by RealSpacePositions::getAllParticlePos(), RealSpacePositions::getOneParticlePos(), RealSpacePositions::resize(), RealSpacePositions::setAllParticlePos(), RealSpacePositions::setOneParticlePos(), and RealSpacePositions::size().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/RealSpacePositions.h