A ParticleSet that handles virtual moves of a selected particle of a given physical ParticleSet Virtual moves are defined as moves being proposed but will never be accepted. More...

Inheritance diagram for VirtualParticleSet:

Collaboration diagram for VirtualParticleSet:

Public Member Functions
const ParticleSet &	getRefPS () const
	ParticleSet this object refers to. More...

bool	isOnSphere () const

const Vector< int, OffloadPinnedAllocator< int > > &	getMultiWalkerRefPctls () const

	VirtualParticleSet (const ParticleSet &p, int nptcl, size_t dt_count_limit=0)
	constructor More...

	~VirtualParticleSet ()

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

void	makeMoves (const ParticleSet &refp, int jel, const std::vector< PosType > &deltaV, bool sphere=false, int iat=-1)
	move virtual particles to new postions and update distance tables More...

size_t	getTotalNum () const

void	makeMovesWithSpin (const ParticleSet &refp, int jel, const std::vector< PosType > &deltaV, const std::vector< RealType > &deltaS, bool sphere=false, int iat=-1)
	move virtual particles to new postions and update distance tables More...

Public Member Functions inherited from ParticleSet
	ParticleSet (const SimulationCell &simulation_cell, const DynamicCoordinateKind kind=DynamicCoordinateKind::DC_POS)
	default constructor More...

	ParticleSet (const ParticleSet &p)
	copy constructor More...

	~ParticleSet () override
	default destructor More...

void	create (const std::vector< int > &agroup)
	create grouped particles More...

void	print (std::ostream &os, const size_t maxParticlesToPrint=0) const
	print particle coordinates to a std::ostream More...

bool	get (std::ostream &os) const override
	dummy. For satisfying OhmmsElementBase. More...

bool	put (std::istream &) override
	dummy. For satisfying OhmmsElementBase. More...

void	reset () override
	dummy. For satisfying OhmmsElementBase. More...

bool	put (xmlNodePtr cur) override
	initialize ParticleSet from xmlNode More...

void	setQuantumDomain (quantum_domains qdomain)
	specify quantum_domain of particles More...

void	set_quantum ()

bool	is_classical () const

bool	is_quantum () const

bool	quantumDomainValid (quantum_domains qdomain) const
	check whether quantum domain is valid for particles More...

bool	quantumDomainValid () const
	check whether quantum domain is valid for particles More...

int	addTable (const ParticleSet &psrc, DTModes modes=DTModes::ALL_OFF)
	add a distance table More...

auto &	getDistTable (int table_ID) const
	get a distance table by table_ID More...

const DistanceTableAA &	getDistTableAA (int table_ID) const
	get a distance table by table_ID and dyanmic_cast to DistanceTableAA More...

const DistanceTableAB &	getDistTableAB (int table_ID) const
	get a distance table by table_ID and dyanmic_cast to DistanceTableAB More...

void	resetCollectables ()
	reset all the collectable quantities during a MC iteration More...

void	update (bool skipSK=false)
	update the internal data More...

void	createSK ()
	create Structure Factor with PBCs More...

bool	hasSK () const

const StructFact &	getSK () const
	return Structure Factor More...

void	turnOnPerParticleSK ()
	Turn on per particle storage in Structure Factor. More...

bool	getPerParticleSKState () const
	Get state (on/off) of per particle storage in Structure Factor. More...

SpeciesSet &	getSpeciesSet ()
	retrun the SpeciesSet of this particle set More...

const SpeciesSet &	getSpeciesSet () const
	retrun the const SpeciesSet of this particle set More...

const std::string &	parentName () const
	return parent's name More...

void	setName (const std::string &aname)

const DynamicCoordinates &	getCoordinates () const

void	resetGroups ()

const auto &	getSimulationCell () const

const auto &	getLattice () const

auto &	getPrimitiveLattice () const

const auto &	getLRBox () const

bool	isSameMass () const

bool	isSpinor () const

void	setSpinor (bool is_spinor)

Index_t	getActivePtcl () const
	return active particle id More...

const PosType &	getActivePos () const

Scalar_t	getActiveSpinVal () const

const PosType &	activeR (int iat) const
	return the active position if the particle is active or the return current position if not More...

const Scalar_t &	activeSpin (int iat) const
	return the active spin value if the particle is active or return the current spin value if not More...

void	makeMove (Index_t iat, const SingleParticlePos &displ, bool maybe_accept=true)
	move the iat-th particle to active_pos_ More...

void	makeMoveWithSpin (Index_t iat, const SingleParticlePos &displ, const Scalar_t &sdispl)
	makeMove, but now includes an update to the spin variable More...

bool	makeMoveAndCheck (Index_t iat, const SingleParticlePos &displ)
	move the iat-th particle to active_pos_ More...

bool	makeMoveAndCheckWithSpin (Index_t iat, const SingleParticlePos &displ, const Scalar_t &sdispl)
	makeMoveAndCheck, but now includes an update to the spin variable More...

void	makeVirtualMoves (const SingleParticlePos &newpos)
	Handles virtual moves for all the particles to a single newpos. More...

bool	makeMoveAllParticles (const Walker_t &awalker, const ParticlePos &deltaR, RealType dt)
	move all the particles of a walker More...

bool	makeMoveAllParticles (const Walker_t &awalker, const ParticlePos &deltaR, const std::vector< RealType > &dt)

bool	makeMoveAllParticlesWithDrift (const Walker_t &awalker, const ParticlePos &drift, const ParticlePos &deltaR, RealType dt)
	move all the particles including the drift More...

bool	makeMoveAllParticlesWithDrift (const Walker_t &awalker, const ParticlePos &drift, const ParticlePos &deltaR, const std::vector< RealType > &dt)

void	accept_rejectMove (Index_t iat, bool accepted, bool forward_mode=true)
	accept or reject a proposed move Two operation modes: The using and updating distance tables via `ParticleSet` operate in two modes, regular and forward modes. More...

void	acceptMove (Index_t iat)
	accept the move and update the particle attribute by the proposed move in regular mode More...

void	rejectMove (Index_t iat)
	reject a proposed move in regular mode More...

void	initPropertyList ()

int	addProperty (const std::string &pname)

int	addPropertyHistory (int leng)

void	convert (const ParticlePos &pin, ParticlePos &pout)

void	convert2Unit (const ParticlePos &pin, ParticlePos &pout)

void	convert2Cart (const ParticlePos &pin, ParticlePos &pout)

void	convert2Unit (ParticlePos &pout)

void	convert2Cart (ParticlePos &pout)

void	convert2UnitInBox (const ParticlePos &pint, ParticlePos &pout)

void	convert2CartInBox (const ParticlePos &pint, ParticlePos &pout)

void	applyBC (const ParticlePos &pin, ParticlePos &pout)

void	applyBC (ParticlePos &pos)

void	applyBC (const ParticlePos &pin, ParticlePos &pout, int first, int last)

void	applyMinimumImage (ParticlePos &pinout) const

void	loadWalker (Walker_t &awalker, bool pbyp)
	load a Walker_t to the current ParticleSet More...

void	saveWalker (Walker_t &awalker)
	save this to awalker More...

void	donePbyP (bool skipSK=false)
	update structure factor and unmark active_ptcl_ More...

FullPrecRealType *restrict	getPropertyBase ()
	return the address of the values of Hamiltonian terms More...

const FullPrecRealType *restrict	getPropertyBase () const
	return the address of the values of Hamiltonian terms More...

FullPrecRealType *restrict	getPropertyBase (int i)
	return the address of the i-th properties More...

const FullPrecRealType *restrict	getPropertyBase (int i) const
	return the address of the i-th properties More...

void	setTwist (const SingleParticlePos &t)

const SingleParticlePos &	getTwist () const

void	randomizeFromSource (ParticleSet &src)
	Initialize particles around another ParticleSet Used to initialize an electron ParticleSet by an ion ParticleSet. More...

const std::string &	species_from_index (int i)
	get species name of particle i More...

size_t	getTotalNum () const

void	clear ()

int	groups () const
	return the number of groups More...

int	first (int igroup) const
	return the first index of a group i More...

int	last (int igroup) const
	return the last index of a group i More...

int	getGroupID (int iat) const
	return the group id of a given particle in the particle set. More...

int	groupsize (int igroup) const
	return the size of a group More...

template<typename ATList >
void	createAttributeList (ATList &AttribList)
	add attributes to list for IO More...

void	setMapStorageToInput (const std::vector< int > &mapping)

const std::vector< int > &	get_map_storage_to_input () const

int	getNumDistTables () const

auto &	get_group_offsets () const

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

Public Member Functions inherited from OhmmsElementBase
	OhmmsElementBase (const char *aname="none")
	constructor with a name More...

virtual	~OhmmsElementBase ()
	destructor More...

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

void	setName (const std::string &aname)
	set name More...

void	setIOMode (int imode)
	set iomode More...

virtual bool	add (xmlNodePtr parent)
	add a xmlNode to the children list of parent More...

void	put (const std::string &s)
	read from string More...

virtual void	begin_node (std::ostream &os) const
	write the start of a node More...

virtual void	end_node (std::ostream &os) const
	write the end of a node More...

Static Public Member Functions
static void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< VirtualParticleSet > &vp_list)
	acquire external resource and assocaite it with the list of ParticleSet Note: use RAII ResourceCollectionTeamLock whenever possible More...

static void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< VirtualParticleSet > &vp_list)
	release external resource Note: use RAII ResourceCollectionTeamLock whenever possible More...

static const RefVectorWithLeader< const DistanceTableAB >	extractDTRefList (const RefVectorWithLeader< const VirtualParticleSet > &vp_list, int id)
	Extract list of Distance Tables. More...

static const std::vector< QMCTraits::PosType >	extractVPCoords (const RefVectorWithLeader< const VirtualParticleSet > &vp_list)
	Extract list of VP coordinates, flattened over all walkers. More...

static void	mw_makeMoves (const RefVectorWithLeader< VirtualParticleSet > &vp_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< const std::vector< PosType >> &deltaV_list, const RefVector< const NLPPJob< RealType >> &joblist, bool sphere)

static void	mw_makeMovesWithSpin (const RefVectorWithLeader< VirtualParticleSet > &vp_list, const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< const std::vector< PosType >> &deltaV_list, const RefVector< const std::vector< RealType >> &deltaS_list, const RefVector< const NLPPJob< RealType >> &joblist, bool sphere)

static RefVectorWithLeader< ParticleSet >	RefVectorWithLeaderParticleSet (const RefVectorWithLeader< VirtualParticleSet > &vp_list)

static size_t	countVPs (const RefVectorWithLeader< const VirtualParticleSet > &vp_list)

static size_t	countVPs (const RefVectorWithLeader< VirtualParticleSet > &vp_list)

Static Public Member Functions inherited from ParticleSet
static void	mw_update (const RefVectorWithLeader< ParticleSet > &p_list, bool skipSK=false)
	batched version of update More...

template<CoordsType CT>
static void	mw_makeMove (const RefVectorWithLeader< ParticleSet > &p_list, int iat, const MCCoords< CT > &displs)
	batched version of makeMove More...

static void	mw_makeMove (const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< SingleParticlePos > &displs)

static void	mw_makeSpinMove (const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< Scalar_t > &sdispls)
	batched version makeMove for spin variable only More...

template<CoordsType CT>
static void	mw_accept_rejectMove (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const std::vector< bool > &isAccepted, bool forward_mode=true)
	batched version of acceptMove and rejectMove fused, templated on CoordsType More...

static void	mw_accept_rejectMove (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const std::vector< bool > &isAccepted, bool forward_mode=true)
	batched version of acceptMove and rejectMove fused More...

static void	mw_accept_rejectSpinMove (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const std::vector< bool > &isAccepted)
	batched version of acceptMove and reject Move fused, but only for spins More...

static void	mw_loadWalker (const RefVectorWithLeader< ParticleSet > &p_list, const RefVector< Walker_t > &walkers, const std::vector< bool > &recompute, bool pbyp)
	batched version of loadWalker More...

static void	mw_saveWalker (const RefVectorWithLeader< ParticleSet > &psets, const RefVector< Walker_t > &walkers)
	batched version of saveWalker More...

static void	mw_donePbyP (const RefVectorWithLeader< ParticleSet > &p_list, bool skipSK=false)
	batched version of donePbyP More...

static void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< ParticleSet > &p_list)
	acquire external resource and assocaite it with the list of ParticleSet Note: use RAII ResourceCollectionTeamLock whenever possible More...

static void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< ParticleSet > &p_list)
	release external resource Note: use RAII ResourceCollectionTeamLock whenever possible More...

static RefVectorWithLeader< DistanceTable >	extractDTRefList (const RefVectorWithLeader< ParticleSet > &p_list, int id)

static RefVectorWithLeader< DynamicCoordinates >	extractCoordsRefList (const RefVectorWithLeader< ParticleSet > &p_list)

static RefVectorWithLeader< StructFact >	extractSKRefList (const RefVectorWithLeader< ParticleSet > &p_list)

Public Attributes
int	refPtcl
	Reference particle. More...

int	refSourcePtcl
	Reference source particle, used when onSphere=true. More...

Public Attributes inherited from ParticleSet
quantum_domains	quantum_domain
	quantum_domain of the particles, default = classical More...

int	current_step
	current MC step More...

ParticleIndex	GroupID
	Species ID. More...

ParticlePos	R
	Position. More...

ParticleScalar	spins
	internal spin variables for dynamical spin calculations More...

ParticleGradient	G
	gradients of the particles More...

ParticleLaplacian	L
	laplacians of the particles More...

ParticleScalar	Mass
	mass of each particle More...

ParticleScalar	Z
	charge of each particle More...

Index_t	activeBead
	the index of the active bead for particle-by-particle moves More...

Index_t	direction
	the direction reptile traveling More...

std::vector< TinyVector< int, OHMMS_DIM > >	DensityReducedGvecs
	Particle density in G-space for MPC interaction. More...

std::vector< ComplexType >	Density_G

Array< RealType, OHMMS_DIM >	Density_r

std::vector< TinyVector< int, OHMMS_DIM > >	VHXCReducedGvecs
	DFT potential. More...

std::vector< ComplexType >	VHXC_G [2]

Array< RealType, OHMMS_DIM >	VHXC_r [2]

PropertySetType	PropertyList
	name-value map of Walker Properties More...

PropertyContainer_t	Properties
	properties of the current walker More...

Buffer_t	Collectables
	observables in addition to those registered in Properties/PropertyList More...

std::vector< std::vector< FullPrecRealType > >	PropertyHistory
	Property history vector. More...

std::vector< int >	PHindex

Private Member Functions
Vector< int, OffloadPinnedAllocator< int > > &	getMultiWalkerRefPctls ()

Private Attributes
bool	onSphere
	true, if virtual particles are on a sphere for NLPP More...

ResourceHandle< VPMultiWalkerMem >	mw_mem_handle_
	multi walker resource More...

std::optional< std::reference_wrapper< const ParticleSet > >	refPS
	ParticleSet this object refers to after makeMoves. More...

Additional Inherited Members
Public Types inherited from ParticleSet
enum	quantum_domains { no_quantum_domain = 0, classical, quantum }

using	Walker_t = Walker< QMCTraits, PtclOnLatticeTraits >
	walker type More...

using	PropertyContainer_t = Walker_t::PropertyContainer_t
	container type to store the property More...

using	Buffer_t = PooledData< RealType >
	buffer type for a serialized buffer More...

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Types inherited from OhmmsElementBase
enum	{ useLIBXML = 0, useLIBXMLPP, usePLAIN }
	enumeration to choose the xml parser More...

Public Types inherited from PtclOnLatticeTraits
using	ParticleLayout = CrystalLattice< OHMMS_PRECISION, OHMMS_DIM >

using	QTFull = QMCTraits::QTFull

using	Index_t = int

using	Scalar_t = QTFull::RealType

using	Complex_t = QTFull::ComplexType

using	SingleParticleIndex = ParticleLayout::SingleParticleIndex

using	SingleParticlePos = ParticleLayout::SingleParticlePos

using	Tensor_t = ParticleLayout::Tensor_t

using	ParticleIndex = ParticleAttrib< Index_t >

using	ParticleScalar = ParticleAttrib< Scalar_t >

using	ParticlePos = ParticleAttrib< SingleParticlePos >

using	ParticleTensor = ParticleAttrib< Tensor_t >

using	ParticleGradient = ParticleAttrib< QTFull::GradType >

using	ParticleLaplacian = ParticleAttrib< QTFull::ValueType >

using	SingleParticleValue = QTFull::ValueType

Protected Member Functions inherited from ParticleSet
void	computeNewPosDistTables (Index_t iat, const SingleParticlePos &newpos, bool maybe_accept=true)
	compute temporal DistTables and SK for a new particle position More...

void	acceptMoveForwardMode (Index_t iat)
	actual implemenation for accepting a proposed move in forward mode More...

void	rejectMoveForwardMode (Index_t iat)
	reject a proposed move in forward mode More...

void	resize (size_t numPtcl)
	resize internal storage More...

Static Protected Member Functions inherited from ParticleSet
static void	mw_computeNewPosDistTables (const RefVectorWithLeader< ParticleSet > &p_list, Index_t iat, const std::vector< SingleParticlePos > &new_positions, bool maybe_accept=true)
	compute temporal DistTables and SK for a new particle position for each walker in a batch More...

Protected Attributes inherited from ParticleSet
const SimulationCell &	simulation_cell_
	reference to global simulation cell More...

bool	same_mass_
	true if the particles have the same mass More...

bool	is_spinor_
	true is a dynamic spin calculation More...

Index_t	active_ptcl_
	the index of the active particle during particle-by-particle moves More...

SingleParticlePos	active_pos_
	the proposed position of active_ptcl_ during particle-by-particle moves More...

Scalar_t	active_spin_val_
	the proposed spin of active_ptcl_ during particle-by-particle moves More...

std::vector< int >	map_storage_to_input_
	Map storage index to the input index. More...

SpeciesSet	my_species_
	SpeciesSet of particles. More...

std::unique_ptr< StructFact >	structure_factor_
	Structure factor. More...

ResourceHandle< SKMultiWalkerMem >	mw_structure_factor_data_handle_
	multi walker structure factor data More...

std::map< std::string, int >	myDistTableMap
	map to handle distance tables More...

std::vector< std::unique_ptr< DistanceTable > >	DistTables
	distance tables that need to be updated by moving this ParticleSet More...

std::vector< std::string >	distTableDescriptions
	Descriptions from distance table creation. Same order as DistTables. More...

TimerList_t	myTimers

SingleParticlePos	myTwist

std::string	ParentName

size_t	TotalNum
	total number of particles More...

std::shared_ptr< Vector< int, OMPallocator< int > > >	group_offsets_
	array to handle a group of distinct particles per species More...

std::unique_ptr< DynamicCoordinates >	coordinates_
	internal representation of R. It can be an SoA copy of R More...

Protected Attributes inherited from OhmmsElementBase
int	myIOMode
	the type of IO mode: default is useLIBXML More...

std::string	myName
	the name of the node, corresponds to the xml tag More...

Detailed Description

A ParticleSet that handles virtual moves of a selected particle of a given physical ParticleSet Virtual moves are defined as moves being proposed but will never be accepted.

VirtualParticleSet is introduced to avoid changing any internal states of the physical ParticleSet. For this reason, the physical ParticleSet is always marked const. It is heavily used by non-local PP evaluations.

Definition at line 39 of file VirtualParticleSet.h.

Constructor & Destructor Documentation

◆ VirtualParticleSet()

VirtualParticleSet	(	const ParticleSet &	p,
		int	nptcl,
		size_t	dt_count_limit = `0`
	)

constructor

Parameters

p	ParticleSet whose virtual moves are handled by this object
nptcl	number of virtual particles
dt_count_limit	distance tables corresepond to [0, dt_count_limit) of the reference particle set are created

Definition at line 40 of file VirtualParticleSet.cpp.

References ParticleSet::addTable(), ParticleSet::coordinates_, ParticleSet::getDistTable(), ParticleSet::getNumDistTables(), ParticleSet::isSpinor(), qmcplusplus::MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST, qmcplusplus::NEED_VP_FULL_TABLE_ON_HOST, ParticleSet::R, Vector< T, Alloc >::resize(), ParticleSet::setName(), ParticleSet::setSpinor(), ParticleSet::spins, and ParticleSet::TotalNum.

     : ParticleSet(p.getSimulationCell())
 {
   setName("virtual");
 
   //initialize local data structure
   setSpinor(p.isSpinor());
   TotalNum = nptcl;
   R.resize(nptcl);
   if (isSpinor())
     spins.resize(nptcl);
   coordinates_->resize(nptcl);
 
   //create distancetables
   assert(dt_count_limit <= p.getNumDistTables());
   if (dt_count_limit == 0)
     dt_count_limit = p.getNumDistTables();
   for (int i = 0; i < dt_count_limit; ++i)
     if (p.getDistTable(i).getModes() & DTModes::NEED_VP_FULL_TABLE_ON_HOST)
       addTable(p.getDistTable(i).get_origin());
     else
       addTable(p.getDistTable(i).get_origin(), DTModes::MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST);
 }

◆ ~VirtualParticleSet()

~VirtualParticleSet ( )

default

Member Function Documentation

◆ acquireResource()

void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< VirtualParticleSet > &	vp_list
	)

static

acquire external resource and assocaite it with the list of ParticleSet Note: use RAII ResourceCollectionTeamLock whenever possible

Definition at line 82 of file VirtualParticleSet.cpp.

References ParticleSet::acquireResource(), RefVectorWithLeader< T >::getLeader(), ResourceCollection::lendResource(), and VirtualParticleSet::RefVectorWithLeaderParticleSet().

 {
   auto& vp_leader          = vp_list.getLeader();
   vp_leader.mw_mem_handle_ = collection.lendResource<VPMultiWalkerMem>();
 
   auto p_list = RefVectorWithLeaderParticleSet(vp_list);
   ParticleSet::acquireResource(collection, p_list);
 }

◆ countVPs() [1/2]

static size_t countVPs ( const RefVectorWithLeader< const VirtualParticleSet > & vp_list )

inlinestatic

Definition at line 146 of file VirtualParticleSet.h.

Referenced by LCAOrbitalSet::mw_evaluateDetRatios(), VirtualParticleSet::mw_makeMoves(), and VirtualParticleSet::mw_makeMovesWithSpin().

   {
     size_t nVPs = 0;
     for (const VirtualParticleSet& vp : vp_list)
       nVPs += vp.getTotalNum();
     return nVPs;
   }

◆ countVPs() [2/2]

static size_t countVPs ( const RefVectorWithLeader< VirtualParticleSet > & vp_list )

inlinestatic

Definition at line 154 of file VirtualParticleSet.h.

   {
     size_t nVPs = 0;
     for (const VirtualParticleSet& vp : vp_list)
       nVPs += vp.getTotalNum();
     return nVPs;
   }

◆ createResource()

void createResource ( ResourceCollection & collection ) const

initialize a shared resource and hand it to a collection

Definition at line 76 of file VirtualParticleSet.cpp.

References ResourceCollection::addResource(), and ParticleSet::createResource().

Referenced by qmcplusplus::TEST_CASE(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), and qmcplusplus::test_LCAO_DiamondC_2x1x1_real().

 {
   collection.addResource(std::make_unique<VPMultiWalkerMem>());
   ParticleSet::createResource(collection);
 }

◆ extractDTRefList()

const RefVectorWithLeader< const DistanceTableAB > extractDTRefList	(	const RefVectorWithLeader< const VirtualParticleSet > &	vp_list,
		int	id
	)

static

Extract list of Distance Tables.

Definition at line 101 of file VirtualParticleSet.cpp.

References RefVectorWithLeader< T >::getLeader().

 {
   RefVectorWithLeader<const DistanceTableAB> dt_list(vp_list.getLeader().getDistTableAB(id));
   dt_list.reserve(vp_list.size());
   for (const VirtualParticleSet& vp : vp_list)
   {
     const auto& d_table = vp.getDistTableAB(id);
     dt_list.push_back(d_table);
   }
   return dt_list;
 }

◆ extractVPCoords()

const std::vector< QMCTraits::PosType > extractVPCoords ( const RefVectorWithLeader< const VirtualParticleSet > & vp_list )

static

Extract list of VP coordinates, flattened over all walkers.

Definition at line 116 of file VirtualParticleSet.cpp.

 {
   std::vector<QMCTraits::PosType> coords_list;
   for (const VirtualParticleSet& vp : vp_list)
     for (int iat = 0; iat < vp.getTotalNum(); iat++)
       coords_list.push_back(vp.R[iat]);
 
   return coords_list;
 }

◆ getMultiWalkerRefPctls() [1/2]

Vector< int, OffloadPinnedAllocator< int > > & getMultiWalkerRefPctls ( )

private

Definition at line 66 of file VirtualParticleSet.cpp.

References VirtualParticleSet::mw_mem_handle_.

 {
   return mw_mem_handle_.getResource().mw_refPctls;
 }

◆ getMultiWalkerRefPctls() [2/2]

const Vector< int, OffloadPinnedAllocator< int > > & getMultiWalkerRefPctls ( ) const

Definition at line 71 of file VirtualParticleSet.cpp.

References VirtualParticleSet::mw_mem_handle_.

 {
   return mw_mem_handle_.getResource().mw_refPctls;
 }

◆ getRefPS()

const ParticleSet& getRefPS ( ) const

inline

ParticleSet this object refers to.

Definition at line 59 of file VirtualParticleSet.h.

References VirtualParticleSet::refPS.

Referenced by TwoBodyJastrow< FT >::evaluateDerivRatios(), RotatedSPOs::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), TwoBodyJastrow< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), and HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe().

59 { return refPS.value(); }

qmcplusplus::VirtualParticleSet::refPS

std::optional< std::reference_wrapper< const ParticleSet > > refPS

ParticleSet this object refers to after makeMoves.

Definition: VirtualParticleSet.h:50

◆ getTotalNum()

size_t getTotalNum ( ) const

inline

Definition at line 98 of file VirtualParticleSet.h.

References ParticleSet::TotalNum.

Referenced by MultiSlaterDetTableMethod::evaluateDerivRatios(), TwoBodyJastrow< FT >::evaluateDerivRatios(), RotatedSPOs::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), LCAOrbitalSet::evaluateDetRatios(), HybridRepCplx< SPLINEBASE >::evaluateDetRatios(), HybridRepReal< SPLINEBASE >::evaluateDetRatios(), SplineC2R< ST >::evaluateDetRatios(), SplineC2C< ST >::evaluateDetRatios(), SplineR2R< ST >::evaluateDetRatios(), SPOSet::evaluateDetRatios(), SplineC2COMPTarget< ST >::evaluateDetRatios(), SplineC2ROMPTarget< ST >::evaluateDetRatios(), SpinorSet::evaluateDetSpinorRatios(), MultiSlaterDetTableMethod::evaluateRatios(), TrialWaveFunction::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), TrialWaveFunction::evaluateSpinorRatios(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), SplineC2COMPTarget< ST >::mw_evaluateDetRatios(), SplineC2ROMPTarget< ST >::mw_evaluateDetRatios(), TwoBodyJastrow< FT >::mw_evaluateRatios(), and J1OrbitalSoA< FT >::mw_evaluateRatios().

98 { return TotalNum; }

qmcplusplus::ParticleSet::TotalNum

size_t TotalNum

total number of particles

Definition: ParticleSet.h:642

◆ isOnSphere()

bool isOnSphere ( ) const

inline

Definition at line 61 of file VirtualParticleSet.h.

References VirtualParticleSet::onSphere.

Referenced by HybridRepCplx< SPLINEBASE >::evaluateDetRatios(), and HybridRepReal< SPLINEBASE >::evaluateDetRatios().

61 { return onSphere; }

qmcplusplus::VirtualParticleSet::onSphere

bool onSphere

true, if virtual particles are on a sphere for NLPP

Definition: VirtualParticleSet.h:43

◆ makeMoves()

void makeMoves	(	const ParticleSet &	refp,
		int	jel,
		const std::vector< PosType > &	deltaV,
		bool	sphere = `false`,
		int	iat = `-1`
	)

move virtual particles to new postions and update distance tables

Parameters

refp	reference particle set
jel	reference particle that all the VP moves from
deltaV	Position delta for virtual moves.
sphere	set true if VP are on a sphere around the reference source particle
iat	reference source particle

Definition at line 129 of file VirtualParticleSet.cpp.

References qmcplusplus::if(), ParticleSet::isSpinor(), VirtualParticleSet::onSphere, ParticleSet::R, VirtualParticleSet::refPS, VirtualParticleSet::refPtcl, VirtualParticleSet::refSourcePtcl, Vector< T, Alloc >::size(), ParticleSet::spins, and ParticleSet::update().

Referenced by NonLocalECPComponent::evaluateOne(), SOECPComponent::evaluateOneExactSpinIntegration(), NonLocalECPComponent::evaluateOneWithForces(), NonLocalECPComponent::evaluateValueAndDerivatives(), WaveFunctionTester::runRatioV(), qmcplusplus::TEST_CASE(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LiH_msd(), and qmcplusplus::test_Ne().

 {
   if (sphere && iat < 0)
     throw std::runtime_error(
         "VirtualParticleSet::makeMoves is invoked incorrectly, the flag sphere=true requires iat specified!");
   onSphere      = sphere;
   refPS         = refp;
   refPtcl       = jel;
   refSourcePtcl = iat;
   assert(R.size() == deltaV.size());
   for (size_t ivp = 0; ivp < R.size(); ivp++)
     R[ivp] = refp.R[jel] + deltaV[ivp];
   if (refp.isSpinor())
     for (size_t ivp = 0; ivp < R.size(); ivp++)
       spins[ivp] = refp.spins[jel]; //no spin deltas in this API
   update();
 }

◆ makeMovesWithSpin()

void makeMovesWithSpin	(	const ParticleSet &	refp,
		int	jel,
		const std::vector< PosType > &	deltaV,
		const std::vector< RealType > &	deltaS,
		bool	sphere = `false`,
		int	iat = `-1`
	)

move virtual particles to new postions and update distance tables

Parameters

refp	reference particle set
jel	reference particle that all the VP moves from
deltaV	Position delta for virtual moves.
deltaS	Spin delta for virtual moves.
sphere	set true if VP are on a sphere around the reference source particle
iat	reference source particle

Definition at line 152 of file VirtualParticleSet.cpp.

References ParticleSet::isSpinor(), VirtualParticleSet::onSphere, ParticleSet::R, VirtualParticleSet::refPS, VirtualParticleSet::refPtcl, VirtualParticleSet::refSourcePtcl, Vector< T, Alloc >::size(), ParticleSet::spins, and ParticleSet::update().

Referenced by SOECPComponent::evaluateOne(), and SOECPComponent::evaluateValueAndDerivatives().

 {
   assert(refp.isSpinor());
   if (sphere && iat < 0)
     throw std::runtime_error(
         "VirtualParticleSet::makeMovesWithSpin is invoked incorrectly, the flag sphere=true requires iat specified!");
   onSphere      = sphere;
   refPS         = refp;
   refPtcl       = jel;
   refSourcePtcl = iat;
   assert(R.size() == deltaV.size());
   assert(spins.size() == deltaS.size());
   for (size_t ivp = 0; ivp < R.size(); ivp++)
   {
     R[ivp]     = refp.R[jel] + deltaV[ivp];
     spins[ivp] = refp.spins[jel] + deltaS[ivp];
   }
   update();
 }

◆ mw_makeMoves()

void mw_makeMoves	(	const RefVectorWithLeader< VirtualParticleSet > &	vp_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const RefVector< const std::vector< PosType >> &	deltaV_list,
		const RefVector< const NLPPJob< RealType >> &	joblist,
		bool	sphere
	)

static

Definition at line 177 of file VirtualParticleSet.cpp.

References VirtualParticleSet::countVPs(), NLPPJob< T >::electron_id, RefVectorWithLeader< T >::getLeader(), NLPPJob< T >::ion_id, ParticleSet::mw_update(), VirtualParticleSet::onSphere, ParticleSet::R, VirtualParticleSet::refPS, VirtualParticleSet::refPtcl, VirtualParticleSet::refSourcePtcl, Vector< T, Alloc >::size(), and ParticleSet::spins.

Referenced by NonLocalECPComponent::mw_evaluateOne(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

 {
   auto& vp_leader    = vp_list.getLeader();
   vp_leader.onSphere = sphere;
   vp_leader.refPS    = refp_list.getLeader();
 
   const size_t nVPs = countVPs(vp_list);
   auto& mw_refPctls = vp_leader.getMultiWalkerRefPctls();
   mw_refPctls.resize(nVPs);
 
   RefVectorWithLeader<ParticleSet> p_list(vp_leader);
   p_list.reserve(vp_list.size());
 
   size_t ivp = 0;
   for (int iw = 0; iw < vp_list.size(); iw++)
   {
     VirtualParticleSet& vp(vp_list[iw]);
     const std::vector<PosType>& deltaV(deltaV_list[iw]);
     const NLPPJob<RealType>& job(joblist[iw]);
 
     vp.onSphere      = sphere;
     vp.refPS         = refp_list[iw];
     vp.refPtcl       = job.electron_id;
     vp.refSourcePtcl = job.ion_id;
     assert(vp.R.size() == deltaV.size());
     for (size_t k = 0; k < vp.R.size(); k++, ivp++)
     {
       vp.R[k] = refp_list[iw].R[vp.refPtcl] + deltaV[k];
       if (vp_leader.isSpinor())
         vp.spins[k] = refp_list[iw].spins[vp.refPtcl]; //no spin deltas in this API
       mw_refPctls[ivp] = vp.refPtcl;
     }
     p_list.push_back(vp);
   }
   assert(ivp == nVPs);
 
   mw_refPctls.updateTo();
   ParticleSet::mw_update(p_list);
 }

◆ mw_makeMovesWithSpin()

void mw_makeMovesWithSpin	(	const RefVectorWithLeader< VirtualParticleSet > &	vp_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const RefVector< const std::vector< PosType >> &	deltaV_list,
		const RefVector< const std::vector< RealType >> &	deltaS_list,
		const RefVector< const NLPPJob< RealType >> &	joblist,
		bool	sphere
	)

static

Definition at line 221 of file VirtualParticleSet.cpp.

References VirtualParticleSet::countVPs(), NLPPJob< T >::electron_id, RefVectorWithLeader< T >::getLeader(), NLPPJob< T >::ion_id, ParticleSet::mw_update(), VirtualParticleSet::onSphere, ParticleSet::R, VirtualParticleSet::refPS, VirtualParticleSet::refPtcl, VirtualParticleSet::refSourcePtcl, Vector< T, Alloc >::size(), and ParticleSet::spins.

Referenced by SOECPComponent::mw_evaluateOne().

 {
   auto& vp_leader = vp_list.getLeader();
   if (!vp_leader.isSpinor())
     throw std::runtime_error(
         "VirtualParticleSet::mw_makeMovesWithSpin should not be called if particle sets aren't spionor types");
   vp_leader.onSphere = sphere;
   vp_leader.refPS    = refp_list.getLeader();
 
   const size_t nVPs = countVPs(vp_list);
   auto& mw_refPctls = vp_leader.getMultiWalkerRefPctls();
   mw_refPctls.resize(nVPs);
 
   RefVectorWithLeader<ParticleSet> p_list(vp_leader);
   p_list.reserve(vp_list.size());
 
   size_t ivp = 0;
   for (int iw = 0; iw < vp_list.size(); iw++)
   {
     VirtualParticleSet& vp(vp_list[iw]);
     const std::vector<PosType>& deltaV(deltaV_list[iw]);
     const std::vector<RealType>& deltaS(deltaS_list[iw]);
     const NLPPJob<RealType>& job(joblist[iw]);
 
     vp.onSphere      = sphere;
     vp.refPS         = refp_list[iw];
     vp.refPtcl       = job.electron_id;
     vp.refSourcePtcl = job.ion_id;
     assert(vp.R.size() == deltaV.size());
     assert(vp.spins.size() == deltaS.size());
     assert(vp.R.size() == vp.spins.size());
     for (size_t k = 0; k < vp.R.size(); k++, ivp++)
     {
       vp.R[k]          = refp_list[iw].R[vp.refPtcl] + deltaV[k];
       vp.spins[k]      = refp_list[iw].spins[vp.refPtcl] + deltaS[k];
       mw_refPctls[ivp] = vp.refPtcl;
     }
     p_list.push_back(vp);
   }
   assert(ivp == nVPs);
 
   mw_refPctls.updateTo();
   ParticleSet::mw_update(p_list);
 }

◆ RefVectorWithLeaderParticleSet()

static RefVectorWithLeader<ParticleSet> RefVectorWithLeaderParticleSet ( const RefVectorWithLeader< VirtualParticleSet > & vp_list )

inlinestatic

Definition at line 136 of file VirtualParticleSet.h.

References RefVectorWithLeader< T >::getLeader().

Referenced by VirtualParticleSet::acquireResource(), and VirtualParticleSet::releaseResource().

   {
     RefVectorWithLeader<ParticleSet> ref_list(vp_list.getLeader());
     ref_list.reserve(ref_list.size());
     for (VirtualParticleSet& vp : vp_list)
       ref_list.push_back(vp);
     return ref_list;
   }

◆ releaseResource()

void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< VirtualParticleSet > &	vp_list
	)

static

release external resource Note: use RAII ResourceCollectionTeamLock whenever possible

Definition at line 92 of file VirtualParticleSet.cpp.

References RefVectorWithLeader< T >::getLeader(), VirtualParticleSet::RefVectorWithLeaderParticleSet(), ParticleSet::releaseResource(), and ResourceCollection::takebackResource().

 {
   collection.takebackResource(vp_list.getLeader().mw_mem_handle_);
   auto p_list = RefVectorWithLeaderParticleSet(vp_list);
   ParticleSet::releaseResource(collection, p_list);
 }

Member Data Documentation

◆ mw_mem_handle_

ResourceHandle<VPMultiWalkerMem> mw_mem_handle_

private

multi walker resource

Definition at line 45 of file VirtualParticleSet.h.

Referenced by VirtualParticleSet::getMultiWalkerRefPctls(), and SoaLocalizedBasisSet< COT, ORBT >::mw_evaluateValueVPs().

◆ onSphere

bool onSphere

private

true, if virtual particles are on a sphere for NLPP

Definition at line 43 of file VirtualParticleSet.h.

Referenced by VirtualParticleSet::isOnSphere(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), VirtualParticleSet::mw_makeMoves(), and VirtualParticleSet::mw_makeMovesWithSpin().

◆ refPS

std::optional<std::reference_wrapper<const ParticleSet> > refPS

private

ParticleSet this object refers to after makeMoves.

Definition at line 50 of file VirtualParticleSet.h.

Referenced by VirtualParticleSet::getRefPS(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), VirtualParticleSet::mw_makeMoves(), and VirtualParticleSet::mw_makeMovesWithSpin().

◆ refPtcl

int refPtcl

Reference particle.

Definition at line 54 of file VirtualParticleSet.h.

Referenced by SlaterDet::evaluateDerivRatios(), DiracDeterminant< DU_TYPE >::evaluateDerivRatios(), DiracDeterminantBatched< PL, VT, FPVT >::evaluateDerivRatios(), MultiSlaterDetTableMethod::evaluateDerivRatios(), TwoBodyJastrow< FT >::evaluateDerivRatios(), RotatedSPOs::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), SlaterDet::evaluateRatios(), DiracDeterminant< DU_TYPE >::evaluateRatios(), DiracDeterminantBatched< PL, VT, FPVT >::evaluateRatios(), MultiSlaterDetTableMethod::evaluateRatios(), TwoBodyJastrow< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatios(), J1OrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), SlaterDet::evaluateSpinorRatios(), DiracDeterminant< DU_TYPE >::evaluateSpinorRatios(), DiracDeterminantBatched< PL, VT, FPVT >::evaluateSpinorRatios(), ConstantSPOSet::evaluateValue(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), VirtualParticleSet::mw_makeMoves(), and VirtualParticleSet::mw_makeMovesWithSpin().

◆ refSourcePtcl

int refSourcePtcl

Reference source particle, used when onSphere=true.

Definition at line 56 of file VirtualParticleSet.h.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), VirtualParticleSet::mw_makeMoves(), and VirtualParticleSet::mw_makeMovesWithSpin().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/VirtualParticleSet.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/VirtualParticleSet.cpp

Public Member Functions

Static Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ VirtualParticleSet()

◆ ~VirtualParticleSet()

Member Function Documentation

◆ acquireResource()

◆ countVPs() [1/2]

◆ countVPs() [2/2]

◆ createResource()

◆ extractDTRefList()

◆ extractVPCoords()

◆ getMultiWalkerRefPctls() [1/2]

◆ getMultiWalkerRefPctls() [2/2]

◆ getRefPS()

◆ getTotalNum()

◆ isOnSphere()

◆ makeMoves()

◆ makeMovesWithSpin()

◆ mw_makeMoves()

◆ mw_makeMovesWithSpin()

◆ RefVectorWithLeaderParticleSet()

◆ releaseResource()

Member Data Documentation

◆ mw_mem_handle_

◆ onSphere

◆ refPS

◆ refPtcl

◆ refSourcePtcl