ParticleSet Class Reference

Specialized paritlce class for atomistic simulations. More...

Inheritance diagram for ParticleSet:

Collaboration diagram for ParticleSet:

Public Types
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

Public Member Functions
	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	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
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

Protected Member Functions
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
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
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

Specialized paritlce class for atomistic simulations.

Derived from QMCTraits, ParticleBase<PtclOnLatticeTraits> and OhmmsElementBase. The ParticleLayout class represents a supercell with/without periodic boundary conditions. The ParticleLayout class also takes care of spatial decompositions for efficient evaluations for the interactions with a finite cutoff.

Definition at line 55 of file ParticleSet.h.

Member Typedef Documentation

Buffer_t

using Buffer_t = PooledData<RealType>

buffer type for a serialized buffer

Definition at line 63 of file ParticleSet.h.

PropertyContainer_t

using PropertyContainer_t = Walker_t::PropertyContainer_t

container type to store the property

Definition at line 61 of file ParticleSet.h.

Walker_t

using Walker_t = Walker<QMCTraits, PtclOnLatticeTraits>

walker type

Definition at line 59 of file ParticleSet.h.

Member Enumeration Documentation

quantum_domains

enum quantum_domains

Enumerator
no_quantum_domain
classical
quantum

Definition at line 65 of file ParticleSet.h.

  {
    no_quantum_domain = 0,
    classical,
    quantum
  };

Constructor & Destructor Documentation

ParticleSet() [1/2]

ParticleSet	(	const SimulationCell &	simulation_cell,
		const DynamicCoordinateKind	kind = DynamicCoordinateKind::DC_POS
	)

default constructor

Definition at line 58 of file ParticleSet.cpp.

References ParticleSet::initPropertyList().

    : quantum_domain(classical),
      Properties(0, 0, 1, WP::MAXPROPERTIES),
      simulation_cell_(simulation_cell),
      same_mass_(true),
      is_spinor_(false),
      active_ptcl_(-1),
      active_spin_val_(0.0),
      myTimers(getGlobalTimerManager(), generatePSetTimerNames(myName), timer_level_medium),
      myTwist(0.0),
      ParentName("0"),
      TotalNum(0),
      group_offsets_(std::make_shared<Vector<int, OMPallocator<int>>>()),
      coordinates_(createDynamicCoordinates(kind))
{
  initPropertyList();
}

ParticleSet() [2/2]

ParticleSet

(

const ParticleSet &

p

)

copy constructor

Definition at line 76 of file ParticleSet.cpp.

References ParticleSet::addTable(), ParticleSet::Collectables, ParticleSet::DistTables, ParticleSet::G, OhmmsElementBase::getName(), ParticleSet::getTotalNum(), ParticleSet::GroupID, ParticleAttrib< T, Alloc >::InUnit, ParticleSet::is_spinor_, ParticleSet::L, ParticleSet::Mass, OhmmsElementBase::myName, ParticleSet::myTwist, RecordNamedProperty< T >::Names, ParticleSet::PropertyHistory, ParticleSet::PropertyList, ParticleSet::quantum_domain, ParticleSet::R, ParticleSet::resize(), ParticleSet::setQuantumDomain(), ParticleSet::spins, ParticleSet::structure_factor_, RecordNamedProperty< T >::Values, and ParticleSet::Z.

    : Properties(p.Properties),
      simulation_cell_(p.simulation_cell_),
      same_mass_(true),
      is_spinor_(false),
      active_ptcl_(-1),
      active_spin_val_(0.0),
      my_species_(p.getSpeciesSet()),
      myTimers(getGlobalTimerManager(), generatePSetTimerNames(myName), timer_level_medium),
      myTwist(0.0),
      ParentName(p.parentName()),
      group_offsets_(p.group_offsets_),
      coordinates_(p.coordinates_->makeClone())
{
  setQuantumDomain(p.quantum_domain);

  resize(p.getTotalNum());
  R.InUnit   = p.R.InUnit;
  R          = p.R;
  spins      = p.spins;
  GroupID    = p.GroupID;
  is_spinor_ = p.is_spinor_;

  //need explicit copy:
  Mass = p.Mass;
  Z    = p.Z;
  //std::ostringstream o;
  //o<<p.getName()<<ObjectTag;
  //this->setName(o.str());
  //app_log() << "  Copying a particle set " << p.getName() << " to " << this->getName() << " groups=" << groups() << std::endl;
  myName              = p.getName();
  PropertyList.Names  = p.PropertyList.Names;
  PropertyList.Values = p.PropertyList.Values;
  PropertyHistory     = p.PropertyHistory;
  Collectables        = p.Collectables;
  //construct the distance tables with the same order
  for (int i = 0; i < p.DistTables.size(); ++i)
    addTable(p.DistTables[i]->get_origin(), p.DistTables[i]->getModes());

  if (p.structure_factor_)
    structure_factor_ = std::make_unique<StructFact>(*p.structure_factor_);
  myTwist = p.myTwist;

  G = p.G;
  L = p.L;
}

~ParticleSet()

~ParticleSet ( )

overridedefault

default destructor

Member Function Documentation

accept_rejectMove()

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.

Regular mode The regular mode can only be used when the distance tables for particle pairs are fully up-to-date. This is the case after calling ParticleSet::update() in a unit test or after p-by-p moves in a QMC driver. In this mode, the distance tables remain up-to-date after calling ParticleSet::acceptMove and calling ParticleSet::rejectMove is not mandatory.

Forward mode The forward mode assumes that distance table is not fully up-to-date until every particle is accepted or rejected to move once in order. This is the mode used in the p-by-p part of drivers. In this mode, calling ParticleSet::accept_rejectMove is required to handle accept/reject rather than calling individual ParticleSet::acceptMove and ParticleSet::reject. ParticleSet::accept_rejectMove(iel) ensures the distance tables (jel < iel) part is fully up-to-date regardless a move is accepted or rejected. For this reason, the rejecting operation inside ParticleSet::accept_rejectMove involves writing the distances with respect to the old particle position.

Definition at line 671 of file ParticleSet.cpp.

References ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::rejectMove(), and ParticleSet::rejectMoveForwardMode().

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), qmcplusplus::TEST_CASE(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), and qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST().

{
  if (forward_mode)
    if (accepted)
      acceptMoveForwardMode(iat);
    else
      rejectMoveForwardMode(iat);
  else if (accepted)
    acceptMove(iat);
  else
    rejectMove(iat);
}

acceptMove()

void acceptMove

(

Index_t

iat

)

accept the move and update the particle attribute by the proposed move in regular mode

update the particle attribute by the proposed move

Parameters

iat	the index of the particle whose position and other attributes to be updated

When the active_ptcl_ is equal to iat, overwrite the position and update the content of the distance tables.

Definition at line 640 of file ParticleSet.cpp.

References ParticleSet::active_pos_, ParticleSet::active_ptcl_, ParticleSet::active_spin_val_, ParticleSet::coordinates_, ParticleSet::DistTables, ParticleSet::myTimers, qmcplusplus::PS_accept, ParticleSet::R, ParticleSet::spins, and ParticleSet::update().

Referenced by ParticleSet::accept_rejectMove(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), NonLocalECPComponent::evaluateOneWithForces(), SOECPComponent::evaluateValueAndDerivatives(), NonLocalECPComponent::evaluateValueAndDerivatives(), NonLocalECPotential::makeNonLocalMovesPbyP(), WaveFunctionTester::runRatioTest(), qmcplusplus::TEST_CASE(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_J1_spline(), qmcplusplus::test_LiH_msd(), and BackflowTransformation::testPbyP().

{
#ifndef NDEBUG
  if (iat != active_ptcl_)
    throw std::runtime_error("Bug detected by acceptMove! Request electron is not active!");
#endif
  ScopedTimer update_scope(myTimers[PS_accept]);
  //Update position + distance-table
  coordinates_->setOneParticlePos(active_pos_, iat);
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->update(iat);

  R[iat]       = active_pos_;
  spins[iat]   = active_spin_val_;
  active_ptcl_ = -1;
}

acceptMoveForwardMode()

void acceptMoveForwardMode ( Index_t  iat )

protected

actual implemenation for accepting a proposed move in forward mode

Parameters

iat	the index of the particle whose position and other attributes to be updated

Definition at line 657 of file ParticleSet.cpp.

References ParticleSet::active_pos_, ParticleSet::active_ptcl_, ParticleSet::active_spin_val_, ParticleSet::coordinates_, ParticleSet::DistTables, ParticleSet::myTimers, qmcplusplus::PS_accept, ParticleSet::R, and ParticleSet::spins.

Referenced by ParticleSet::accept_rejectMove().

{
  assert(iat == active_ptcl_);
  ScopedTimer update_scope(myTimers[PS_accept]);
  //Update position + distance-table
  coordinates_->setOneParticlePos(active_pos_, iat);
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->updatePartial(iat, true);

  R[iat]       = active_pos_;
  spins[iat]   = active_spin_val_;
  active_ptcl_ = -1;
}

acquireResource()

void acquireResource ( ResourceCollection &  collection, const RefVectorWithLeader< ParticleSet > &  p_list  )

static

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

Definition at line 953 of file ParticleSet.cpp.

References ParticleSet::extractCoordsRefList(), ParticleSet::extractDTRefList(), RefVectorWithLeader< T >::getLeader(), and ResourceCollection::lendResource().

Referenced by VirtualParticleSet::acquireResource().

{
  auto& ps_leader = p_list.getLeader();
  ps_leader.coordinates_->acquireResource(collection, extractCoordsRefList(p_list));
  for (int i = 0; i < ps_leader.DistTables.size(); i++)
    ps_leader.DistTables[i]->acquireResource(collection, extractDTRefList(p_list, i));

  if (ps_leader.structure_factor_)
    p_list.getLeader().mw_structure_factor_data_handle_ = collection.lendResource<SKMultiWalkerMem>();
}

activeR()

const PosType& activeR ( int  iat ) const

inline

return the active position if the particle is active or the return current position if not

Definition at line 265 of file ParticleSet.h.

References ParticleSet::active_pos_, ParticleSet::active_ptcl_, and ParticleSet::R.

Referenced by FreeOrbital::evaluate_notranspose(), SplineC2COMPTarget< ST >::evaluate_notranspose(), SplineC2ROMPTarget< ST >::evaluate_notranspose(), PWBasis::evaluateAll(), SplineC2R< ST >::evaluateDetRatios(), SplineC2C< ST >::evaluateDetRatios(), SplineR2R< ST >::evaluateDetRatios(), SplineC2COMPTarget< ST >::evaluateDetRatios(), SplineC2ROMPTarget< ST >::evaluateDetRatios(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceVGL(), SoaLocalizedBasisSet< COT, ORBT >::evaluateV(), FreeOrbital::evaluateValue(), SHOSet::evaluateValue(), PWOrbitalSet::evaluateValue(), PWRealOrbitalSet::evaluateValue(), HybridRepCplx< SPLINEBASE >::evaluateValue(), HybridRepReal< SPLINEBASE >::evaluateValue(), SplineC2R< ST >::evaluateValue(), SplineC2C< ST >::evaluateValue(), SplineR2R< ST >::evaluateValue(), SplineC2COMPTarget< ST >::evaluateValue(), SplineC2ROMPTarget< ST >::evaluateValue(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGH(), SplineC2R< ST >::evaluateVGH(), SplineR2R< ST >::evaluateVGH(), SplineC2C< ST >::evaluateVGH(), HybridRepCplx< SPLINEBASE >::evaluateVGH(), HybridRepReal< SPLINEBASE >::evaluateVGH(), SplineC2COMPTarget< ST >::evaluateVGH(), SplineC2ROMPTarget< ST >::evaluateVGH(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGHGH(), SplineC2R< ST >::evaluateVGHGH(), SplineR2R< ST >::evaluateVGHGH(), SplineC2C< ST >::evaluateVGHGH(), SplineC2COMPTarget< ST >::evaluateVGHGH(), SplineC2ROMPTarget< ST >::evaluateVGHGH(), FreeOrbital::evaluateVGL(), SHOSet::evaluateVGL(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGL(), HybridRepCplx< SPLINEBASE >::evaluateVGL(), SplineC2R< ST >::evaluateVGL(), HybridRepReal< SPLINEBASE >::evaluateVGL(), SplineR2R< ST >::evaluateVGL(), SplineC2C< ST >::evaluateVGL(), SplineC2COMPTarget< ST >::evaluateVGL(), SplineC2ROMPTarget< ST >::evaluateVGL(), SplineC2COMPTarget< ST >::mw_evaluateDetRatios(), and SplineC2ROMPTarget< ST >::mw_evaluateDetRatios().

  {
    // When active_ptcl_ == iat, a move has been proposed.
    return (active_ptcl_ == iat) ? active_pos_ : R[iat];
  }

activeSpin()

const Scalar_t& activeSpin ( int  iat ) const

inline

return the active spin value if the particle is active or return the current spin value if not

Definition at line 272 of file ParticleSet.h.

References ParticleSet::active_ptcl_, ParticleSet::active_spin_val_, and ParticleSet::spins.

Referenced by SpinorSet::evaluate_notranspose(), SpinorSet::evaluate_notranspose_spin(), SpinorSet::evaluate_spin(), SpinorSet::evaluateDetSpinorRatios(), SpinorSet::evaluateGradSource(), SpinorSet::evaluateValue(), SpinorSet::evaluateVGL(), and SpinorSet::evaluateVGL_spin().

  {
    // When active_ptcl_ == iat, a move has been proposed.
    return (active_ptcl_ == iat) ? active_spin_val_ : spins[iat];
  }

addProperty()

int addProperty ( const std::string &  pname )

inline

Definition at line 411 of file ParticleSet.h.

References RecordNamedProperty< T >::add(), and ParticleSet::PropertyList.

Referenced by Reptile::Reptile(), and RMC::RMC().

{ return PropertyList.add(pname.c_str()); }

addPropertyHistory()

int addPropertyHistory

(

int

leng

)

Definition at line 902 of file ParticleSet.cpp.

References ParticleSet::PHindex, and ParticleSet::PropertyHistory.

Referenced by ForwardWalking::putSpecial().

{
  int newL = PropertyHistory.size();
  PropertyHistory.push_back(std::vector<FullPrecRealType>(leng, 0.0));
  PHindex.push_back(0);
  return newL;
}

addTable()

int addTable	(	const ParticleSet &	psrc,
		DTModes	modes = DTModes::ALL_OFF
	)

add a distance table

Parameters

psrc	source particle set
modes	bitmask DistanceTable::DTModes

if this->myName == psrc.getName(), AA type. Otherwise, AB type.

Definition at line 307 of file ParticleSet.cpp.

References app_debug, qmcplusplus::app_log(), qmcplusplus::createDistanceTable(), ParticleSet::distTableDescriptions, ParticleSet::DistTables, OhmmsElementBase::getName(), ParticleSet::myDistTableMap, and OhmmsElementBase::myName.

Referenced by qmcplusplus::create_C_pbc_particlesets(), qmcplusplus::create_CN_particlesets(), qmcplusplus::get_two_species_particleset(), InitMolecularSystem::initMolecule(), L2Potential::L2Potential(), LatticeGaussianProduct::LatticeGaussianProduct(), LocalECPotential::LocalECPotential(), NonLocalECPotential::NonLocalECPotential(), ParticleSet::ParticleSet(), EnergyDensityEstimator::put(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), LocalECPotential::resetTargetParticleSet(), L2Potential::resetTargetParticleSet(), CoulombPBCAB::resetTargetParticleSet(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::set_info(), qmcplusplus::setup_He_wavefunction(), SOECPotential::SOECPotential(), qmcplusplus::TEST_CASE(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::testElecCase(), qmcplusplus::testTrialWaveFunction_diamondC_2x1x1(), and VirtualParticleSet::VirtualParticleSet().

{
  if (myName == "none" || psrc.getName() == "none")
    throw std::runtime_error("ParticleSet::addTable needs proper names for both source and target particle sets.");

  int tid;
  std::map<std::string, int>::iterator tit(myDistTableMap.find(psrc.getName()));
  if (tit == myDistTableMap.end())
  {
    std::ostringstream description;
    tid = DistTables.size();
    if (myName == psrc.getName())
      DistTables.push_back(createDistanceTable(*this, description));
    else
      DistTables.push_back(createDistanceTable(psrc, *this, description));
    distTableDescriptions.push_back(description.str());
    myDistTableMap[psrc.getName()] = tid;
    app_debug() << "  ... ParticleSet::addTable Create Table #" << tid << " " << DistTables[tid]->getName()
                << std::endl;
  }
  else
  {
    tid = (*tit).second;
    app_debug() << "  ... ParticleSet::addTable Reuse Table #" << tid << " " << DistTables[tid]->getName() << std::endl;
  }

  DistTables[tid]->setModes(DistTables[tid]->getModes() | modes);

  app_log().flush();
  return tid;
}

applyBC() [1/3]

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

Definition at line 136 of file ParticleSet.BC.cpp.

Referenced by InitMolecularSystem::initMolecule(), InitMolecularSystem::initWithVolume(), and XMLParticleParser::readXML().

{ applyBC(pin, pout, 0, pin.size()); }

applyBC() [2/3]

void applyBC

(

ParticlePos &

pos

)

Definition at line 162 of file ParticleSet.BC.cpp.

References ParticleSet::G, ParticleSet::getLattice(), qmcplusplus::Lattice, ParticleSet::R, and ParticleSet::TotalNum.

{
  if (pos.getUnit() == PosUnit::Lattice)
  {
    ApplyBConds<ParticlePos, Tensor_t, DIM>::Unit2Unit(pos, 0, TotalNum);
  }
  else
  {
    ApplyBConds<ParticlePos, Tensor_t, DIM>::Cart2Cart(pos, getLattice().G, getLattice().R, 0, TotalNum);
  }
}

applyBC() [3/3]

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

Definition at line 138 of file ParticleSet.BC.cpp.

References qmcplusplus::Cartesian, ParticleSet::first(), ParticleSet::getLattice(), ParticleSet::last(), and qmcplusplus::Lattice.

{
  if (pin.getUnit() == PosUnit::Cartesian)
  {
    if (pout.getUnit() == PosUnit::Cartesian)
      ApplyBConds<ParticlePos, Tensor_t, DIM>::Cart2Cart(pin, getLattice().G, getLattice().R, pout, first, last);
    else if (pout.getUnit() == PosUnit::Lattice)
      ApplyBConds<ParticlePos, Tensor_t, DIM>::Cart2Unit(pin, getLattice().G, pout, first, last);
    else
      throw std::runtime_error("Unknown unit conversion");
  }
  else if (pin.getUnit() == PosUnit::Lattice)
  {
    if (pout.getUnit() == PosUnit::Cartesian)
      ApplyBConds<ParticlePos, Tensor_t, DIM>::Unit2Cart(pin, getLattice().R, pout, first, last);
    else if (pout.getUnit() == PosUnit::Lattice)
      ApplyBConds<ParticlePos, Tensor_t, DIM>::Unit2Unit(pin, pout, first, last);
    else
      throw std::runtime_error("Unknown unit conversion");
  }
  else
    throw std::runtime_error("Unknown unit conversion");
}

applyMinimumImage()

void applyMinimumImage

(

ParticlePos &

pinout

)

const

Definition at line 174 of file ParticleSet.BC.cpp.

References ParticleSet::getLattice(), and qmcplusplus::SUPERCELL_OPEN.

Referenced by EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::set_ptcl(), and qmcplusplus::TEST_CASE().

{
  if (getLattice().SuperCellEnum == SUPERCELL_OPEN)
    return;
  for (int i = 0; i < pinout.size(); ++i)
    getLattice().applyMinimumImage(pinout[i]);
}

clear()

void clear ( )

inline

Definition at line 495 of file ParticleSet.h.

References Vector< T, Alloc >::clear(), ParticleSet::coordinates_, ParticleSet::G, ParticleSet::GroupID, ParticleSet::L, ParticleSet::Mass, ParticleSet::R, ParticleSet::spins, ParticleSet::TotalNum, and ParticleSet::Z.

  {
    TotalNum = 0;

    R.clear();
    spins.clear();
    GroupID.clear();
    G.clear();
    L.clear();
    Mass.clear();
    Z.clear();

    coordinates_->resize(0);
  }

computeNewPosDistTables()

void computeNewPosDistTables ( Index_t  iat, const SingleParticlePos &  newpos, bool  maybe_accept = true  )

protected

compute temporal DistTables and SK for a new particle position

Parameters

iat	the particle that is moved on a sphere
newpos	a new particle position
maybe_accept	if false, the caller guarantees that the proposed move will not be accepted.

Definition at line 458 of file ParticleSet.cpp.

References ParticleSet::DistTables, ParticleSet::myTimers, and qmcplusplus::PS_newpos.

Referenced by ParticleSet::makeMove(), and ParticleSet::makeMoveAndCheck().

{
  ScopedTimer compute_newpos_scope(myTimers[PS_newpos]);

  for (int i = 0; i < DistTables.size(); ++i)
    DistTables[i]->move(*this, newpos, iat, maybe_accept);
}

convert()

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

Definition at line 77 of file ParticleSet.BC.cpp.

References ParticleSet::G, ParticleSet::getLattice(), qmcplusplus::Lattice, ParticleSet::R, and Vector< T, Alloc >::size().

{
  if (pin.getUnit() == pout.getUnit())
  {
    pout = pin;
    return;
  }
  if (pin.getUnit() == PosUnit::Lattice)
  //convert to CartesianUnit
  {
    ConvertPosUnit<ParticlePos, Tensor_t, DIM>::apply(pin, getLattice().R, pout, 0, pin.size());
  }
  else
  //convert to getLattice()Unit
  {
    ConvertPosUnit<ParticlePos, Tensor_t, DIM>::apply(pin, getLattice().G, pout, 0, pin.size());
  }
}

convert2Cart() [1/2]

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

Definition at line 105 of file ParticleSet.BC.cpp.

References qmcplusplus::Cartesian, ParticleSet::getLattice(), ParticleSet::R, and Vector< T, Alloc >::size().

Referenced by ParticleSet::convert2CartInBox(), ParticleSet::createSK(), XMLParticleParser::readXML(), and WaveFunctionTester::runNodePlot().

{
  pout.setUnit(PosUnit::Cartesian);
  if (pin.getUnit() == PosUnit::Cartesian)
    pout = pin;
  else
    ConvertPosUnit<ParticlePos, Tensor_t, DIM>::apply(pin, getLattice().R, pout, 0, pin.size());
}

convert2Cart() [2/2]

void convert2Cart

(

ParticlePos &

pout

)

Definition at line 125 of file ParticleSet.BC.cpp.

References qmcplusplus::Cartesian, ParticleSet::getLattice(), ParticleSet::R, and Vector< T, Alloc >::size().

{
  if (pinout.getUnit() == PosUnit::Cartesian)
    return;
  else
  {
    pinout.setUnit(PosUnit::Cartesian);
    ConvertPosUnit<ParticlePos, Tensor_t, DIM>::apply(pinout, getLattice().R, 0, pinout.size());
  }
}

convert2CartInBox()

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

Definition at line 189 of file ParticleSet.BC.cpp.

References ParticleSet::convert2Cart(), and ParticleSet::convert2UnitInBox().

{
  convert2UnitInBox(pin, pout); // convert to crystalline unit
  convert2Cart(pout);
}

convert2Unit() [1/2]

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

Definition at line 96 of file ParticleSet.BC.cpp.

References ParticleSet::G, ParticleSet::getLattice(), qmcplusplus::Lattice, and Vector< T, Alloc >::size().

Referenced by ParticleSet::convert2UnitInBox().

{
  pout.setUnit(PosUnit::Lattice);
  if (pin.getUnit() == PosUnit::Lattice)
    pout = pin;
  else
    ConvertPosUnit<ParticlePos, Tensor_t, DIM>::apply(pin, getLattice().G, pout, 0, pin.size());
}

convert2Unit() [2/2]

void convert2Unit

(

ParticlePos &

pout

)

Definition at line 114 of file ParticleSet.BC.cpp.

References ParticleSet::G, ParticleSet::getLattice(), qmcplusplus::Lattice, and Vector< T, Alloc >::size().

{
  if (pinout.getUnit() == PosUnit::Lattice)
    return;
  else
  {
    pinout.setUnit(PosUnit::Lattice);
    ConvertPosUnit<ParticlePos, Tensor_t, DIM>::apply(pinout, getLattice().G, 0, pinout.size());
  }
}

convert2UnitInBox()

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

Definition at line 182 of file ParticleSet.BC.cpp.

References ParticleSet::convert2Unit(), qmcplusplus::Lattice, and qmcplusplus::put2box().

Referenced by ParticleSet::convert2CartInBox().

{
  pout.setUnit(PosUnit::Lattice);
  convert2Unit(pin, pout); // convert to crystalline unit
  put2box(pout);
}

create()

void create

(

const std::vector< int > &

agroup

)

create grouped particles

Parameters

agroup

number of particles per group

Definition at line 125 of file ParticleSet.cpp.

References ParticleSet::group_offsets_, ParticleSet::GroupID, ParticleSet::resize(), and ParticleSet::TotalNum.

Referenced by qmcplusplus::create_C_pbc_particlesets(), QMCGaussianParserBase::createElectronSet(), qmcplusplus::doSOECPotentialTest(), qmcplusplus::get_two_species_particleset(), GaussianFCHKParser::parse(), RMGParser::parse(), LCAOHDFParser::parse(), QPParser::parse(), GamesAsciiParser::parse(), DiracParser::parse(), XMLParticleParser::readXML(), qmcplusplus::setup_He_wavefunction(), qmcplusplus::TEST_CASE(), qmcplusplus::test_CoulombPBCAA_3p(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_DiracDeterminant_delayed_update(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminant_second(), qmcplusplus::test_DiracDeterminantBatched_delayed_update(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_DiracDeterminantBatched_second(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::test_LiH_msd_xml_input(), qmcplusplus::test_LiH_msd_xml_input_with_positron(), qmcplusplus::testElecCase(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{
  auto& group_offsets(*group_offsets_);
  group_offsets.resize(agroup.size() + 1);
  group_offsets[0] = 0;
  for (int is = 0; is < agroup.size(); is++)
    group_offsets[is + 1] = group_offsets[is] + agroup[is];
  group_offsets.updateTo();
  const size_t nsum = group_offsets[agroup.size()];
  resize(nsum);
  TotalNum = nsum;
  int loc  = 0;
  for (int i = 0; i < agroup.size(); i++)
    for (int j = 0; j < agroup[i]; j++, loc++)
      GroupID[loc] = i;
}

createAttributeList()

void createAttributeList ( ATList &  AttribList )

inline

add attributes to list for IO

Definition at line 531 of file ParticleSet.h.

References ParticleSet::G, ParticleTags::gradtype_tag, ParticleSet::GroupID, ParticleTags::indextype_tag, ParticleTags::ionid_tag, ParticleSet::L, ParticleTags::laptype_tag, ParticleSet::Mass, ParticleTags::position_tag, ParticleTags::postype_tag, ParticleSet::R, ParticleTags::scalartype_tag, OhmmsObject::setObjName(), OhmmsObject::setTypeName(), ParticleSet::spins, ParticleTags::spins_tag, and ParticleSet::Z.

Referenced by XMLParticleParser::XMLParticleParser().

  {
    R.setTypeName(ParticleTags::postype_tag);
    R.setObjName(ParticleTags::position_tag);
    spins.setTypeName(ParticleTags::scalartype_tag);
    spins.setObjName(ParticleTags::spins_tag);
    GroupID.setTypeName(ParticleTags::indextype_tag);
    GroupID.setObjName(ParticleTags::ionid_tag);
    //add basic attributes
    AttribList.add(R);
    AttribList.add(spins);
    AttribList.add(GroupID);

    G.setTypeName(ParticleTags::gradtype_tag);
    L.setTypeName(ParticleTags::laptype_tag);

    G.setObjName("grad");
    L.setObjName("lap");

    AttribList.add(G);
    AttribList.add(L);

    //more particle attributes
    Mass.setTypeName(ParticleTags::scalartype_tag);
    Mass.setObjName("mass");
    AttribList.add(Mass);

    Z.setTypeName(ParticleTags::scalartype_tag);
    Z.setObjName("charge");
    AttribList.add(Z);
  }

createResource()

void createResource

(

ResourceCollection &

collection

)

const

initialize a shared resource and hand it to a collection

Definition at line 944 of file ParticleSet.cpp.

References ResourceCollection::addResource(), ParticleSet::coordinates_, ParticleSet::DistTables, and ParticleSet::structure_factor_.

Referenced by CostFunctionCrowdData::CostFunctionCrowdData(), VirtualParticleSet::createResource(), QMCDriverNew::initializeQMC(), qmcplusplus::TEST_CASE(), qmcplusplus::test_CoulombPBCAA_3p(), qmcplusplus::test_DiracDeterminantBatched_delayed_update(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_LiH_msd(), and qmcplusplus::testElecCase().

{
  coordinates_->createResource(collection);
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->createResource(collection);
  if (structure_factor_)
    collection.addResource(std::make_unique<SKMultiWalkerMem>());
}

createSK()

void createSK

(

)

create Structure Factor with PBCs

Creating StructureFactor.

Currently testing only 1 component for PBCs.

Definition at line 29 of file ParticleSet.BC.cpp.

References SpeciesSet::addAttribute(), qmcplusplus::app_log(), ParticleSet::convert2Cart(), ParticleSet::coordinates_, CrystalLattice< T, D >::explicitly_defined, SimulationCell::getKLists(), ParticleSet::getLattice(), ParticleSet::getLRBox(), OhmmsElementBase::getName(), SpeciesSet::getTotalNum(), ParticleSet::GroupID, ParticleSet::Mass, ParticleSet::my_species_, SpeciesSet::numAttributes(), ParticleSet::R, ParticleSet::simulation_cell_, Vector< T, Alloc >::size(), ParticleSet::structure_factor_, qmcplusplus::SUPERCELL_OPEN, and CrystalLattice< T, D >::SuperCellEnum.

Referenced by qmcplusplus::create_C_pbc_particlesets(), qmcplusplus::doSOECPotentialTest(), XMLParticleParser::readXML(), qmcplusplus::TEST_CASE(), qmcplusplus::test_CoulombPBCAA_3p(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{
  if (structure_factor_)
    throw std::runtime_error("Report bug! structure_factor_ has already been created. Unexpected call sequence.");

  auto& Lattice = getLattice();
  auto& LRBox   = getLRBox();
  if (Lattice.explicitly_defined)
    convert2Cart(R); //make sure that R is in Cartesian coordinates

  if (Lattice.SuperCellEnum != SUPERCELL_OPEN)
  {
    app_log() << "\n  Creating Structure Factor for periodic systems " << LRBox.LR_kc << std::endl;
    structure_factor_ = std::make_unique<StructFact>(LRBox, simulation_cell_.getKLists());
  }

  //set the mass array
  int beforemass = my_species_.numAttributes();
  int massind    = my_species_.addAttribute("mass");
  if (beforemass == massind)
  {
    app_log() << "  ParticleSet::createSK setting mass of  " << getName() << " to 1.0" << std::endl;
    for (int ig = 0; ig < my_species_.getTotalNum(); ++ig)
      my_species_(massind, ig) = 1.0;
  }
  for (int iat = 0; iat < GroupID.size(); iat++)
    Mass[iat] = my_species_(massind, GroupID[iat]);

  coordinates_->setAllParticlePos(R);
}

donePbyP()

void donePbyP

(

bool

skipSK = false

)

update structure factor and unmark active_ptcl_

Parameters

skip	SK update if skipSK is true

The Coulomb interaction evaluation needs the structure factor. For these reason, call donePbyP after the loop of single electron moves before evaluating the Hamiltonian. Unmark active_ptcl_ is more of a safety measure probably not needed.

Definition at line 769 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, ParticleSet::myTimers, qmcplusplus::PS_donePbyP, and ParticleSet::structure_factor_.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), NonLocalECPotential::makeNonLocalMovesPbyP(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), and qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST().

{
  ScopedTimer donePbyP_scope(myTimers[PS_donePbyP]);
  coordinates_->donePbyP();
  if (!skipSK && structure_factor_)
    structure_factor_->updateAllPart(*this);
  for (size_t i = 0; i < DistTables.size(); ++i)
    DistTables[i]->finalizePbyP(*this);
  active_ptcl_ = -1;
}

extractCoordsRefList()

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

static

Definition at line 984 of file ParticleSet.cpp.

References RefVectorWithLeader< T >::getLeader().

Referenced by ParticleSet::acquireResource(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_computeNewPosDistTables(), and ParticleSet::releaseResource().

{
  RefVectorWithLeader<DynamicCoordinates> coords_list(*p_list.getLeader().coordinates_);
  coords_list.reserve(p_list.size());
  for (ParticleSet& p : p_list)
    coords_list.push_back(*p.coordinates_);
  return coords_list;
}

extractDTRefList()

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

static

Definition at line 975 of file ParticleSet.cpp.

References RefVectorWithLeader< T >::getLeader().

Referenced by ParticleSet::acquireResource(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_computeNewPosDistTables(), ParticleSet::mw_donePbyP(), ParticleSet::mw_loadWalker(), ParticleSet::mw_update(), and ParticleSet::releaseResource().

{
  RefVectorWithLeader<DistanceTable> dt_list(*p_list.getLeader().DistTables[id]);
  dt_list.reserve(p_list.size());
  for (ParticleSet& p : p_list)
    dt_list.push_back(*p.DistTables[id]);
  return dt_list;
}

extractSKRefList()

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

static

Definition at line 994 of file ParticleSet.cpp.

References RefVectorWithLeader< T >::getLeader().

Referenced by ParticleSet::mw_donePbyP().

{
  RefVectorWithLeader<StructFact> sk_list(*p_list.getLeader().structure_factor_);
  sk_list.reserve(p_list.size());
  for (ParticleSet& p : p_list)
    sk_list.push_back(*p.structure_factor_);
  return sk_list;
}

first()

int first ( int  igroup ) const

inline

return the first index of a group i

Definition at line 514 of file ParticleSet.h.

References ParticleSet::group_offsets_.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), ParticleSet::applyBC(), JeeIOrbitalSoA< FT >::build_compact_list(), AGPDeterminantBuilder::buildComponent(), RadialJastrowBuilder::computeJ2uk(), TwoBodyJastrow< FT >::computeU(), J1OrbitalSoA< FT >::computeU(), J1Spin< FT >::computeU(), TwoBodyJastrow< FT >::computeU3(), J1OrbitalSoA< FT >::computeU3(), J1Spin< FT >::computeU3(), AGPDeterminantBuilder::createAGP(), QMCGaussianParserBase::createElectronSet(), RadialJastrowBuilder::createJ2(), SlaterDetBuilder::createMSDFast(), XMLSaveParticle::createNode(), PWOrbitalSetBuilder::createPW(), NonLocalECPotential::evalIonDerivsImpl(), BareKineticEnergy::evaluate(), Backflow_ee< FT >::evaluate(), BareKineticEnergy::evaluate_orig(), BareKineticEnergy::evaluate_sp(), RotatedSPOs::evaluateDerivatives(), RotatedSPOs::evaluateDerivativesWF(), NonLocalECPotential::evaluateImpl(), QMCHamiltonian::evaluateIonDerivsDeterministicFast(), NonLocalECPotential::evaluateOneBodyOpMatrix(), BareKineticEnergy::evaluateOneBodyOpMatrix(), NonLocalECPComponent::evaluateOneBodyOpMatrixContribution(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), NonLocalECPotential::evaluateOneBodyOpMatrixForceDeriv(), BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv(), TwoBodyJastrow< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), Backflow_ee< FT >::evaluateWithDerivatives(), BareKineticEnergy::evaluateWithIonDerivs(), TWFFastDerivWrapper::getEGradELaplM(), TWFFastDerivWrapper::getIonGradIonGradELaplM(), TWFFastDerivWrapper::getIonGradM(), TWFFastDerivWrapper::getM(), InitMolecularSystem::initMolecule(), J1OrbitalSoA< FT >::J1OrbitalSoA(), J2KECorrection< RealType, FT >::J2KECorrection(), LatticeDeviationEstimator::LatticeDeviationEstimator(), NonLocalECPotential::makeNonLocalMovesPbyP(), MCPopulation::MCPopulation(), PairCorrEstimator::PairCorrEstimator(), SlaterDetBuilder::putDeterminant(), ParticleSet::randomizeFromSource(), TwoBodyJastrow< FT >::recompute(), RPABFeeBreakup< T >::reset(), MCWalkerConfiguration::saveEnsemble(), QMCUpdateBase::setDefaults(), and TwoBodyJastrow< FT >::TwoBodyJastrow().

{ return (*group_offsets_)[igroup]; }

get()

bool get ( std::ostream &  os ) const

overridevirtual

dummy. For satisfying OhmmsElementBase.

Implements OhmmsElementBase.

Definition at line 300 of file ParticleSet.cpp.

Referenced by HamiltonianFactory::addCoulombPotential(), HamiltonianFactory::addForceHam(), BackflowBuilder::addOneBody(), HamiltonianFactory::addPseudoPotential(), HamiltonianFactory::build(), SPOSetBuilderFactory::createSPOSetBuilder(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::createSPOSetFromXML(), ParticleSetPool::getParticleSet(), SPOSetScanner::put(), OrbitalImages::put(), and qmcplusplus::TEST_CASE().

{ return true; }

get_group_offsets()

auto& get_group_offsets ( ) const

inline

Definition at line 568 of file ParticleSet.h.

References ParticleSet::group_offsets_.

{ return *group_offsets_; }

get_map_storage_to_input()

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

inline

Definition at line 564 of file ParticleSet.h.

References ParticleSet::map_storage_to_input_.

{ return map_storage_to_input_; }

getActivePos()

const PosType& getActivePos ( ) const

inline

Definition at line 261 of file ParticleSet.h.

References ParticleSet::active_pos_.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), kSpaceJastrow::evaluateRatiosAlltoOne(), CountingGaussianRegion::evaluateTemp(), CountingGaussianRegion::evaluateTempDerivatives(), kSpaceJastrow::ratio(), and kSpaceJastrow::ratioGrad().

{ return active_pos_; }

getActivePtcl()

Index_t getActivePtcl ( ) const

inline

return active particle id

Definition at line 260 of file ParticleSet.h.

References ParticleSet::active_ptcl_.

Referenced by HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_v(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgh(), SoaCuspCorrection::evaluate_vgl(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgl(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceVGL(), SoaCuspCorrection::evaluateV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGH(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGHGH(), SoaCuspCorrection::evaluateVGL(), and SoaLocalizedBasisSet< COT, ORBT >::evaluateVGL().

{ return active_ptcl_; }

getActiveSpinVal()

Scalar_t getActiveSpinVal ( ) const

inline

Definition at line 262 of file ParticleSet.h.

References ParticleSet::active_spin_val_.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), and SOVMCUpdatePbyP::advanceWalker().

{ return active_spin_val_; }

getCoordinates()

const DynamicCoordinates& getCoordinates ( ) const

inline

Definition at line 246 of file ParticleSet.h.

References ParticleSet::coordinates_.

Referenced by HamiltonianFactory::addCoulombPotential(), RadialJastrowBuilder::buildComponent(), CoulombPBCAA::CoulombPBCAA(), RadialJastrowBuilder::createJ1(), SoaDistanceTableAB< T, D, SC >::evaluate(), SoaDistanceTableAA< T, D, SC >::evaluate(), SoaDistanceTableAAOMPTarget< T, D, SC >::evaluate(), SoaDistanceTableABOMPTarget< T, D, SC >::evaluate(), J1OrbitalSoA< FT >::J1OrbitalSoA(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableAA< T, D, SC >::move(), SoaDistanceTableAAOMPTarget< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), SoaDistanceTableAAOMPTarget< T, D, SC >::SoaDistanceTableAAOMPTarget(), SoaDistanceTableABOMPTarget< T, D, SC >::SoaDistanceTableABOMPTarget(), and qmcplusplus::TEST_CASE().

{ return *coordinates_; }

getDistTable()

auto& getDistTable ( int  table_ID ) const

inline

get a distance table by table_ID

Definition at line 190 of file ParticleSet.h.

References ParticleSet::DistTables.

Referenced by CoulombPBCAA::CoulombPBCAA(), PairCorrEstimator::PairCorrEstimator(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), CoulombPBCAA::resetTargetParticleSet(), qmcplusplus::TEST_CASE(), and VirtualParticleSet::VirtualParticleSet().

{ return *DistTables[table_ID]; }

getDistTableAA()

const DistanceTableAA & getDistTableAA

(

int

table_ID

)

const

get a distance table by table_ID and dyanmic_cast to DistanceTableAA

Definition at line 339 of file ParticleSet.cpp.

References ParticleSet::DistTables.

Referenced by TwoBodyJastrow< FT >::acceptMove(), JeeIOrbitalSoA< FT >::acceptMove(), CoulombPotential< T >::checkoutParticleQuantities(), ExampleHeComponent::evalGrad(), MPC::evalSR(), CoulombPBCAA::evalSRwithForces(), PairCorrEstimator::evaluate(), Backflow_ee< FT >::evaluate(), CoulombPotential< T >::evaluate(), ForceCeperley::evaluate_IonIon(), CoulombPBCAA::evaluate_sp(), ExampleHeComponent::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), TwoBodyJastrow< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), TwoBodyJastrow< FT >::evaluateHessian(), ExampleHeComponent::evaluateLog(), BackflowTransformation::evaluatePbyP(), Backflow_ee< FT >::evaluatePbyP(), BackflowTransformation::evaluatePbyPAll(), BackflowTransformation::evaluatePbyPWithGrad(), TwoBodyJastrow< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), ForceChiesaPBCAA::evaluateSR_AA(), StressPBC::evaluateSR_AA(), Backflow_ee< FT >::evaluateWithDerivatives(), InitMolecularSystem::initMolecule(), ExampleHeComponent::ratio(), TwoBodyJastrow< FT >::ratio(), JeeIOrbitalSoA< FT >::ratio(), ExampleHeComponent::ratioGrad(), TwoBodyJastrow< FT >::ratioGrad(), JeeIOrbitalSoA< FT >::ratioGrad(), TwoBodyJastrow< FT >::recompute(), JeeIOrbitalSoA< FT >::recompute(), qmcplusplus::TEST_CASE(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), and BackflowTransformation::testPbyP().

{
  return dynamic_cast<DistanceTableAA&>(*DistTables[table_ID]);
}

getDistTableAB()

const DistanceTableAB & getDistTableAB

(

int

table_ID

)

const

get a distance table by table_ID and dyanmic_cast to DistanceTableAB

Definition at line 344 of file ParticleSet.cpp.

References ParticleSet::DistTables.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), J1OrbitalSoA< FT >::acceptMove(), J1Spin< FT >::acceptMove(), JeeIOrbitalSoA< FT >::build_compact_list(), NonLocalECPotential::computeOneElectronTxy(), SpaceWarpTransformation::computeSWTIntermediates(), ExampleHeComponent::evalGrad(), LatticeGaussianProduct::evalGrad(), J1Spin< FT >::evalGradSource(), J1OrbitalSoA< FT >::evalGradSource(), NonLocalECPotential::evalIonDerivsImpl(), CoulombPBCAB::evalSR(), CoulombPBCAB::evalSRwithForces(), BareForce::evaluate(), EnergyDensityEstimator::evaluate(), PairCorrEstimator::evaluate(), ForceCeperley::evaluate(), LatticeDeviationEstimator::evaluate(), LocalECPotential::evaluate(), L2Potential::evaluate(), Backflow_eI< FT >::evaluate(), CoulombPotential< T >::evaluate(), LocalECPotential::evaluate_orig(), LocalECPotential::evaluate_sp(), CoulombPBCAB::evaluate_sp(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_v(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgh(), SoaCuspCorrection::evaluate_vgl(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluate_vgl(), L2Potential::evaluateD(), ExampleHeComponent::evaluateDerivatives(), J1Spin< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), TwoBodyJastrow< FT >::evaluateDerivRatios(), J1OrbitalSoA< FT >::evaluateDerivRatios(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), L2Potential::evaluateDK(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceVGL(), J1Spin< FT >::evaluateHessian(), J1OrbitalSoA< FT >::evaluateHessian(), SOECPotential::evaluateImpl(), NonLocalECPotential::evaluateImpl(), ExampleHeComponent::evaluateLog(), LatticeGaussianProduct::evaluateLog(), LatticeGaussianProduct::evaluateLogAndStore(), NonLocalECPotential::evaluateOneBodyOpMatrix(), NonLocalECPotential::evaluateOneBodyOpMatrixForceDeriv(), Backflow_eI< FT >::evaluatePbyP(), TwoBodyJastrow< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatios(), J1OrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatios(), J1Spin< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), ForceChiesaPBCAA::evaluateSR(), StressPBC::evaluateSR_AB(), SoaCuspCorrection::evaluateV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateV(), SOECPotential::evaluateValueAndDerivatives(), NonLocalECPotential::evaluateValueAndDerivatives(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesC2X(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGH(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGHGH(), SoaCuspCorrection::evaluateVGL(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGL(), Backflow_eI< FT >::evaluateWithDerivatives(), LocalECPotential::evaluateWithIonDerivs(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::is_VP_batching_safe(), NonLocalECPotential::makeNonLocalMovesPbyP(), ExampleHeComponent::ratio(), LatticeGaussianProduct::ratio(), J1Spin< FT >::ratio(), J1OrbitalSoA< FT >::ratio(), JeeIOrbitalSoA< FT >::ratio(), ExampleHeComponent::ratioGrad(), LatticeGaussianProduct::ratioGrad(), JeeIOrbitalSoA< FT >::ratioGrad(), J1Spin< FT >::ratioGrad(), J1OrbitalSoA< FT >::ratioGrad(), J1Spin< FT >::recompute(), J1OrbitalSoA< FT >::recompute(), JeeIOrbitalSoA< FT >::recompute(), qmcplusplus::TEST_CASE(), 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().

{
  return dynamic_cast<DistanceTableAB&>(*DistTables[table_ID]);
}

getGroupID()

int getGroupID ( int  iat ) const

inline

return the group id of a given particle in the particle set.

Definition at line 520 of file ParticleSet.h.

References ParticleSet::GroupID, and ParticleSet::TotalNum.

Referenced by J1OrbitalSoA< FT >::addFunc(), StructFact::computeRhok(), J1Spin< FT >::computeU(), J1Spin< FT >::computeU3(), J1Spin< FT >::evalGradSource(), J1OrbitalSoA< FT >::evalGradSource(), J1Spin< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivRatios(), J1Spin< FT >::evaluateHessian(), J1OrbitalSoA< FT >::evaluateHessian(), NonLocalECPComponent::evaluateOneBodyOpMatrixContribution(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), TWFFastDerivWrapper::getRowM(), NonLocalECPotential::makeNonLocalMovesPbyP(), DiracDeterminant< DU_TYPE >::registerTWFFastDerivWrapper(), and DiracDeterminantBatched< PL, VT, FPVT >::registerTWFFastDerivWrapper().

  {
    assert(iat >= 0 && iat < TotalNum);
    return GroupID[iat];
  }

getLattice()

const auto& getLattice ( ) const

inline

Definition at line 251 of file ParticleSet.h.

References SimulationCell::getLattice(), and ParticleSet::simulation_cell_.

Referenced by BackflowBuilder::addOneBody(), BackflowBuilder::addRPA(), BackflowBuilder::addTwoBody(), ParticleSet::applyBC(), ParticleSet::applyMinimumImage(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::Breakup(), LRRPAHandlerTemp< Func, BreakupBasis >::Breakup(), RPAJastrow::buildOrbital(), BsplineReader::check_twists(), EinsplineSetBuilder::CheckLattice(), MPC::compute_g_G(), RadialJastrowBuilder::computeJ2uk(), ParticleSet::convert(), ParticleSet::convert2Cart(), ParticleSet::convert2Unit(), CoulombPBCAA::CoulombPBCAA(), qmcplusplus::createDistanceTableAB(), qmcplusplus::createDistanceTableABOMPTarget(), RadialJastrowBuilder::createJ1(), RadialJastrowBuilder::createJ2(), PWOrbitalSetBuilder::createPWBasis(), ParticleSet::createSK(), FreeOrbitalBuilder::createSPOSetFromXML(), DensityEstimator::DensityEstimator(), MPC::evalLR(), EnergyDensityEstimator::evaluate(), DensityEstimator::evaluate(), GridExternalPotential::evaluate(), StressPBC::evaluate(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceVGL(), SoaLocalizedBasisSet< COT, ORBT >::evaluateV(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGH(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGHGH(), SoaLocalizedBasisSet< COT, ORBT >::evaluateVGL(), EwaldHandler2D::EwaldHandler2D(), EwaldHandler3D::EwaldHandler3D(), EwaldHandlerQuasi2D::EwaldHandlerQuasi2D(), XMLSaveParticle::get(), QMCFiniteSize::getSkInfo(), QMCFiniteSize::getSkSpline(), RadialJastrowBuilder::guardAgainstOBC(), RadialJastrowBuilder::guardAgainstPBC(), HamiltonianFactory::HamiltonianFactory(), MPC::init_f_G(), MPC::init_gvecs(), MPC::init_spline(), EwaldHandler3D::initBreakup(), QMCFiniteSize::initBreakup(), LRRPAHandlerTemp< Func, BreakupBasis >::initBreakup(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::initBreakup(), CoulombPBCAA::initBreakup(), DummyLRHandler< Func >::initBreakup(), CoulombPBCAB::initBreakup(), QMCFiniteSize::initialize(), InitMolecularSystem::initMolecule(), RadialJastrowBuilder::initTwoBodyFunctor(), InitMolecularSystem::initWithVolume(), kSpaceJastrow::kSpaceJastrow(), RPAJastrow::makeLongRange(), PairCorrEstimator::PairCorrEstimator(), Pressure::Pressure(), NEReferencePoints::processParticleSets(), ReferencePoints::put(), EnergyDensityEstimator::put(), SpinDensity::put(), ECPotentialBuilder::put(), OrbitalImages::put(), eeI_JastrowBuilder::putkids(), MomentumEstimator::putSpecial(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), XMLParticleParser::readXML(), YukawaBreakup< T >::reset(), DerivRPABreakup< T >::reset(), RPABreakup< T >::reset(), DerivYukawaBreakup< T >::reset(), EPRPABreakup< T >::reset(), derivEPRPABreakup< T >::reset(), RPABFeeBreakup< T >::reset(), QMCUpdateBase::resetRun(), Pressure::resetTargetParticleSet(), EnergyDensityEstimator::set_ptcl(), kSpaceJastrow::setupGvecs(), QMCFiniteSize::sphericalAvgSk(), SpinDensity::SpinDensity(), StaticStructureFactor::StaticStructureFactor(), StressPBC::StressPBC(), SpinDensity::test(), qmcplusplus::TEST_CASE(), and OrbitalImages::write_orbital_xsf().

{ return simulation_cell_.getLattice(); }

getLRBox()

const auto& getLRBox ( ) const

inline

Definition at line 253 of file ParticleSet.h.

References SimulationCell::getLRBox(), and ParticleSet::simulation_cell_.

Referenced by LRHandlerTemp< Func, BreakupBasis >::Breakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::Breakup(), ParticleSet::createSK(), LRHandlerTemp< Func, BreakupBasis >::initBreakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::initBreakup(), EslerCoulomb3D::reset(), EslerCoulomb3D_ForSRCOUL::reset(), CoulombFunctor< T >::reset(), and qmcplusplus::TEST_CASE().

{ return simulation_cell_.getLRBox(); }

getNumDistTables()

int getNumDistTables ( ) const

inline

Definition at line 566 of file ParticleSet.h.

References ParticleSet::DistTables.

Referenced by NonLocalECPComponent::NonLocalECPComponent(), PairCorrEstimator::PairCorrEstimator(), and VirtualParticleSet::VirtualParticleSet().

{ return DistTables.size(); }

getPerParticleSKState()

bool getPerParticleSKState

(

)

const

Get state (on/off) of per particle storage in Structure Factor.

Definition at line 69 of file ParticleSet.BC.cpp.

References ParticleSet::structure_factor_.

{
  bool isPerParticleOn = false;
  if (structure_factor_)
    isPerParticleOn = structure_factor_->isStorePerParticle();
  return isPerParticleOn;
}

getPrimitiveLattice()

auto& getPrimitiveLattice ( ) const

inline

Definition at line 252 of file ParticleSet.h.

References SimulationCell::getPrimLattice(), and ParticleSet::simulation_cell_.

Referenced by EinsplineSetBuilder::TileIons().

{ return const_cast<ParticleLayout&>(simulation_cell_.getPrimLattice()); }

getPropertyBase() [1/4]

FullPrecRealType* restrict getPropertyBase ( )

inline

return the address of the values of Hamiltonian terms

Definition at line 470 of file ParticleSet.h.

References ConstantSizeMatrix< T, ALLOC >::data(), and ParticleSet::Properties.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), and RMCUpdateAllWithDrift::advanceWalkersVMC().

{ return Properties.data(); }

getPropertyBase() [2/4]

const FullPrecRealType* restrict getPropertyBase ( ) const

inline

return the address of the values of Hamiltonian terms

Definition at line 473 of file ParticleSet.h.

References ConstantSizeMatrix< T, ALLOC >::data(), and ParticleSet::Properties.

{ return Properties.data(); }

getPropertyBase() [3/4]

FullPrecRealType* restrict getPropertyBase ( int  i )

inline

return the address of the i-th properties

Definition at line 476 of file ParticleSet.h.

References ParticleSet::Properties.

{ return Properties[i]; }

getPropertyBase() [4/4]

const FullPrecRealType* restrict getPropertyBase ( int  i ) const

inline

return the address of the i-th properties

Definition at line 479 of file ParticleSet.h.

References ParticleSet::Properties.

{ return Properties[i]; }

getSimulationCell()

const auto& getSimulationCell ( ) const

inline

Definition at line 250 of file ParticleSet.h.

References ParticleSet::simulation_cell_.

Referenced by BackflowBuilder::addRPA(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::Breakup(), LRRPAHandlerTemp< Func, BreakupBasis >::Breakup(), LRHandlerTemp< Func, BreakupBasis >::Breakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::Breakup(), RPAJastrow::buildOrbital(), RadialJastrowBuilder::computeJ2uk(), CoulombPBCAB::evalLR(), CoulombPBCAB::evaluate_sp(), CoulombPBCAA::evaluate_sp(), SkAllEstimator::evaluateIonIon(), StressPBC::evaluateLR_AA(), StressPBC::evaluateLR_AB(), EwaldHandler2D::EwaldHandler2D(), EwaldHandlerQuasi2D::EwaldHandlerQuasi2D(), SkPot::FillFk(), EwaldHandler3D::initBreakup(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::initBreakup(), LRRPAHandlerTemp< Func, BreakupBasis >::initBreakup(), LRHandlerTemp< Func, BreakupBasis >::initBreakup(), LRHandlerSRCoulomb< Func, BreakupBasis >::initBreakup(), DummyLRHandler< Func >::initBreakup(), QMCFiniteSize::initialize(), Backflow_ee_kSpace::initialize(), J2KECorrection< RealType, FT >::J2KECorrection(), LRRPABFeeHandlerTemp< Func, BreakupBasis >::LRRPABFeeHandlerTemp(), LRRPAHandlerTemp< Func, BreakupBasis >::LRRPAHandlerTemp(), BackflowBuilder::makeLongRange_twoBody(), StaticStructureFactor::put(), SkEstimator::registerCollectables(), SkAllEstimator::registerCollectables(), StaticStructureFactor::registerCollectables(), SkAllEstimator::SkAllEstimator(), SkEstimator::SkEstimator(), SkPot::SkPot(), and qmcplusplus::TEST_CASE().

{ return simulation_cell_; }

getSK()

const StructFact& getSK ( ) const

inline

return Structure Factor

Definition at line 216 of file ParticleSet.h.

References ParticleSet::structure_factor_.

Referenced by CoulombPBCAB::evalLR(), SkEstimator::evaluate(), SkAllEstimator::evaluate(), StaticStructureFactor::evaluate(), CoulombPBCAB::evaluate_sp(), CoulombPBCAA::evaluate_sp(), SkAllEstimator::evaluateIonIon(), StressPBC::evaluateLR_AA(), and StressPBC::evaluateLR_AB().

  {
    assert(structure_factor_);
    return *structure_factor_;
  };

getSpeciesSet() [1/2]

SpeciesSet& getSpeciesSet ( )

inline

retrun the SpeciesSet of this particle set

Definition at line 231 of file ParticleSet.h.

References ParticleSet::my_species_.

Referenced by BackflowBuilder::addOneBody(), BackflowBuilder::addTwoBody(), BareKineticEnergy::BareKineticEnergy(), eeI_JastrowBuilder::buildComponent(), RadialJastrowBuilder::buildComponent(), XMLParticleParser::checkGrouping(), qmcplusplus::create_C_pbc_particlesets(), LCAOrbitalBuilder::createBasisSet(), LCAOrbitalBuilder::createBasisSetH5(), CountingJastrowBuilder::createCJ(), QMCGaussianParserBase::createElectronSet(), QMCGaussianParserBase::createIonSet(), RadialJastrowBuilder::createJ1(), QMCGaussianParserBase::createJ1(), RadialJastrowBuilder::createJ2(), QMCGaussianParserBase::createJ3(), XMLSaveParticle::createNode(), qmcplusplus::doSOECPotentialTest(), StressPBC::evalConsts_AA(), StressPBC::evaluateLR_AA(), qmcplusplus::generateCuspInfo(), qmcplusplus::get_two_species_particleset(), DiracParser::getGaussianCenters(), GaussianFCHKParser::getGeometry(), LCAOHDFParser::getGeometry(), QPParser::getGeometry(), GamesAsciiParser::getGeometry(), DiracParser::getGeometry(), JeeIOrbitalSoA< FT >::init(), ForceChiesaPBCAA::initBreakup(), StressPBC::initBreakup(), CoulombPBCAA::initBreakup(), CoulombPBCAB::initBreakup(), DensityMatrices1B::initialize(), J1OrbitalSoA< FT >::initialize(), InitMolecularSystem::initMolecule(), L2Potential::L2Potential(), LocalECPotential::LocalECPotential(), BackflowBuilder::makeLongRange_twoBody(), BackflowBuilder::makeShortRange_twoBody(), NonLocalECPotential::NonLocalECPotential(), RMGParser::parse(), ECPotentialBuilder::put(), SlaterDetBuilder::putDeterminant(), eeI_JastrowBuilder::putkids(), QMCGaussianParserBase::QMCGaussianParserBase(), ParticleSet::randomizeFromSource(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), XMLParticleParser::readXML(), XMLParticleParser::reset(), XMLSaveParticle::reset(), EnergyDensityEstimator::set_ptcl(), QMCUpdateBase::setDefaults(), qmcplusplus::setup_He_wavefunction(), SkAllEstimator::SkAllEstimator(), SkEstimator::SkEstimator(), SkPot::SkPot(), SoaLocalizedBasisSet< COT, ORBT >::SoaLocalizedBasisSet(), SOECPotential::SOECPotential(), SpeciesKineticEnergy::SpeciesKineticEnergy(), SpinDensity::SpinDensity(), StaticStructureFactor::StaticStructureFactor(), qmcplusplus::TEST_CASE(), qmcplusplus::test_CoulombPBCAA_3p(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::test_LiH_msd_xml_input(), qmcplusplus::test_LiH_msd_xml_input_with_positron(), qmcplusplus::testElecCase(), qmcplusplus::testTrialWaveFunction_diamondC_2x1x1(), ECPotentialBuilder::useSimpleTableFormat(), and ECPotentialBuilder::useXmlFormat().

{ return my_species_; }

getSpeciesSet() [2/2]

const SpeciesSet& getSpeciesSet ( ) const

inline

retrun the const SpeciesSet of this particle set

Definition at line 233 of file ParticleSet.h.

References ParticleSet::my_species_.

{ return my_species_; }

getTotalNum()

size_t getTotalNum ( ) const

inline

Definition at line 493 of file ParticleSet.h.

References ParticleSet::TotalNum.

Referenced by ACForce::ACForce(), HamiltonianFactory::addCoulombPotential(), ACForce::addObservables(), BackflowBuilder::addOneBody(), BackflowBuilder::addRPA(), BackflowFunctionBase::BackflowFunctionBase(), BackflowTransformation::BackflowTransformation(), LRRPAHandlerTemp< Func, BreakupBasis >::Breakup(), LatticeGaussianProductBuilder::buildComponent(), RPAJastrow::buildOrbital(), DistanceTable::centers(), WaveFunctionTester::checkGradientAtConfiguration(), TraceManager::checkout_complex(), TraceManager::checkout_int(), TraceManager::checkout_real(), StructFact::computeRhok(), CountingGaussianRegion::CountingGaussianRegion(), CountingJastrow< RegionType >::CountingJastrow(), XMLSaveParticle::createNode(), PWOrbitalSetBuilder::createPWBasis(), LCAOrbitalBuilder::createSPOSetFromXML(), MCPopulation::createWalkers(), DiracDeterminantWithBackflow::DiracDeterminantWithBackflow(), qmcplusplus::doSOECPotentialTest(), DiracDeterminantWithBackflow::dummyEvalLi(), CoulombPBCAB::evalConsts(), StressPBC::evalConsts_AA(), StressPBC::evalConsts_AB(), kSpaceJastrow::evalGrad(), JeeIOrbitalSoA< FT >::evalGradSource(), NonLocalECPotential::evalIonDerivsImpl(), CoulombPBCAA::evalLRwithForces(), CoulombPBCAB::evalLRwithForces(), CoulombPBCAB::evalPerParticleConsts(), MomentumEstimator::evaluate(), SpeciesKineticEnergy::evaluate(), DensityEstimator::evaluate(), EnergyDensityEstimator::evaluate(), GridExternalPotential::evaluate(), LatticeDeviationEstimator::evaluate(), HarmonicExternalPotential::evaluate(), ACForce::evaluate(), LocalECPotential::evaluate(), L2Potential::evaluate(), Backflow_eI< FT >::evaluate(), DensityMatrices1B::evaluate_loop(), SpinorSet::evaluate_notranspose(), SpinorSet::evaluate_notranspose_spin(), LocalECPotential::evaluate_orig(), GridExternalPotential::evaluate_sp(), LocalECPotential::evaluate_sp(), HarmonicExternalPotential::evaluate_sp(), BareKineticEnergy::evaluate_sp(), CoulombPBCAB::evaluate_sp(), DiracDeterminantWithBackflow::evaluateDerivatives(), RotatedSPOs::evaluateDerivatives(), MultiSlaterDetTableMethod::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), J1Spin< FT >::evaluateDerivativesWF(), J1OrbitalSoA< FT >::evaluateDerivativesWF(), QMCHamiltonian::evaluateElecGrad(), SpinorSet::evaluateGradSource(), SlaterDet::evaluateHessian(), TrialWaveFunction::evaluateHessian(), SOECPotential::evaluateImpl(), NonLocalECPotential::evaluateImpl(), QMCHamiltonian::evaluateIonDerivs(), QMCHamiltonian::evaluateIonDerivsDeterministic(), QMCHamiltonian::evaluateIonDerivsDeterministicFast(), StressPBC::evaluateKineticSymTensor(), DiracDeterminantWithBackflow::evaluateLog(), kSpaceJastrow::evaluateLog(), ForceChiesaPBCAA::evaluateLR(), ForceChiesaPBCAA::evaluateLR_AA(), NonLocalECPotential::evaluateOneBodyOpMatrix(), BareKineticEnergy::evaluateOneBodyOpMatrix(), NonLocalECPotential::evaluateOneBodyOpMatrixForceDeriv(), BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv(), NonLocalECPComponent::evaluateOneWithForces(), kSpaceJastrow::evaluateRatiosAlltoOne(), WaveFunctionComponent::evaluateRatiosAlltoOne(), SOECPotential::evaluateValueAndDerivatives(), NonLocalECPotential::evaluateValueAndDerivatives(), Backflow_eI< FT >::evaluateWithDerivatives(), LocalECPotential::evaluateWithIonDerivs(), BareKineticEnergy::evaluateWithIonDerivs(), QMCMain::executeCMCSection(), FiniteDifference::finiteDifferencePoints(), XMLSaveParticle::get(), QMCCostFunction::getConfigurations(), QMCCostFunctionBatched::getConfigurations(), JeeIOrbitalSoA< FT >::init(), InitMolecularSystem::initAtom(), MPC::initBreakup(), ForceChiesaPBCAA::initBreakup(), StressPBC::initBreakup(), CoulombPBCAA::initBreakup(), CoulombPBCAB::initBreakup(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), QMCFiniteSize::initialize(), DensityMatrices1B::initialize(), InitMolecularSystem::initMolecule(), SFNBranch::initParam(), QMCUpdateBase::initWalkersForPbyP(), InitMolecularSystem::initWithVolume(), kSpaceJastrow::kSpaceJastrow(), L2Potential::L2Potential(), LatticeGaussianProduct::LatticeGaussianProduct(), LocalECPotential::LocalECPotential(), QMCUpdateBase::logBackwardGF(), NonLocalECPotential::makeNonLocalMovesPbyP(), MCPopulation::MCPopulation(), MomentumEstimator::MomentumEstimator(), MultiSlaterDetTableMethod::MultiSlaterDetTableMethod(), NonLocalECPotential::NonLocalECPotential(), PairCorrEstimator::PairCorrEstimator(), ParticleSet::ParticleSet(), WaveFunctionTester::printEloc(), QMCDriver::process(), ReferencePoints::put(), EnergyDensityEstimator::put(), ParticleSetPool::put(), MomentumEstimator::putSpecial(), QMCDriver::putWalkers(), QMCDriverNew::putWalkers(), ParticleSet::randomizeFromSource(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), XMLParticleParser::readXML(), WaveFunctionComponent::recompute(), DiracDeterminantWithBackflow::registerData(), YukawaBreakup< T >::reset(), DerivRPABreakup< T >::reset(), RPABreakup< T >::reset(), DerivYukawaBreakup< T >::reset(), EPRPABreakup< T >::reset(), derivEPRPABreakup< T >::reset(), RPABFeeBreakup< T >::reset(), QMCUpdateBase::resetRun(), DMCBatched::run(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runRatioV(), WaveFunctionTester::runZeroVarianceTest(), MCPopulation::saveWalkerConfigurations(), EnergyDensityEstimator::set_ptcl(), QMCUpdateBase::setDefaults(), ACForce::setObservables(), ACForce::setParticlePropertyList(), SkAllEstimator::SkAllEstimator(), SkEstimator::SkEstimator(), SkPot::SkPot(), SoaCuspCorrection::SoaCuspCorrection(), SoaLocalizedBasisSet< COT, ORBT >::SoaLocalizedBasisSet(), SOECPotential::SOECPotential(), kSpaceJastrow::StructureFactor(), SpinDensity::test(), qmcplusplus::TEST_CASE(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), SlaterDetWithBackflow::testDerivGL(), DiracDeterminantWithBackflow::testGG(), DiracDeterminantWithBackflow::testGGG(), DiracDeterminantWithBackflow::testL(), EinsplineSetBuilder::TileIons(), WaveFunctionTester::WaveFunctionTester(), and OrbitalImages::write_orbital_xsf().

{ return TotalNum; }

getTwist()

const SingleParticlePos& getTwist ( ) const

inline

Definition at line 482 of file ParticleSet.h.

References ParticleSet::myTwist.

Referenced by MomentumEstimator::MomentumEstimator().

{ return myTwist; }

groups()

int groups ( ) const

inline

return the number of groups

Definition at line 511 of file ParticleSet.h.

References ParticleSet::group_offsets_.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), Backflow_ee< FT >::Backflow_ee(), Backflow_ee_kSpace::Backflow_ee_kSpace(), Backflow_eI_spin< FT >::Backflow_eI_spin(), AGPDeterminantBuilder::buildComponent(), SlaterDetBuilder::buildComponent(), RadialJastrowBuilder::computeJ2uk(), StructFact::computeRhok(), AGPDeterminantBuilder::createAGP(), SlaterDetBuilder::createMSDFast(), XMLSaveParticle::createNode(), EinsplineSetBuilder::EinsplineSetBuilder(), NonLocalECPotential::evalIonDerivsImpl(), TwoBodyJastrow< FT >::evaluateDerivativesWF(), TwoBodyJastrow< FT >::evaluateDerivRatios(), NonLocalECPotential::evaluateImpl(), NonLocalECPotential::evaluateOneBodyOpMatrix(), BareKineticEnergy::evaluateOneBodyOpMatrix(), NonLocalECPotential::evaluateOneBodyOpMatrixForceDeriv(), BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv(), JeeIOrbitalSoA< FT >::init(), InitMolecularSystem::initMolecule(), NonLocalECPotential::makeNonLocalMovesPbyP(), MCPopulation::MCPopulation(), MultiSlaterDetTableMethod::MultiSlaterDetTableMethod(), NonLocalECPotential::NonLocalECPotential(), PairCorrEstimator::PairCorrEstimator(), ParticleSetPool::put(), RPABFeeBreakup< T >::reset(), QMCUpdateBase::setDefaults(), SlaterDet::SlaterDet(), SlaterDetWithBackflow::SlaterDetWithBackflow(), SOECPotential::SOECPotential(), and qmcplusplus::TEST_CASE().

{ return group_offsets_->size() - 1; }

groupsize()

int groupsize ( int  igroup ) const

inline

return the size of a group

Definition at line 527 of file ParticleSet.h.

References ParticleSet::group_offsets_.

Referenced by SlaterDetBuilder::createMSDFast(), StressPBC::evalConsts_AA(), StressPBC::evaluateLR_AA(), StressPBC::initBreakup(), CoulombPBCAA::initBreakup(), CoulombPBCAB::initBreakup(), DensityMatrices1B::initialize(), NonLocalECPotential::NonLocalECPotential(), ParticleSet::resetGroups(), SOECPotential::SOECPotential(), and SpinDensity::SpinDensity().

{ return (*group_offsets_)[igroup + 1] - (*group_offsets_)[igroup]; }

hasSK()

bool hasSK ( ) const

inline

Definition at line 212 of file ParticleSet.h.

References ParticleSet::structure_factor_.

Referenced by EnergyDensityEstimator::put().

{ return bool(structure_factor_); }

initPropertyList()

void initPropertyList

(

)

Definition at line 879 of file ParticleSet.cpp.

References RecordNamedProperty< T >::add(), RecordNamedProperty< T >::clear(), and ParticleSet::PropertyList.

Referenced by ParticleSet::ParticleSet().

{
  PropertyList.clear();
  //Need to add the default Properties according to the enumeration
  PropertyList.add("LogPsi");
  PropertyList.add("SignPsi");
  PropertyList.add("UmbrellaWeight");
  PropertyList.add("R2Accepted");
  PropertyList.add("R2Proposed");
  PropertyList.add("DriftScale");
  PropertyList.add("AltEnergy");
  PropertyList.add("LocalEnergy");
  PropertyList.add("LocalPotential");

  // There is no point in checking this, its quickly not consistent as other objects update property list.
  // if (PropertyList.size() != WP::NUMPROPERTIES)
  // {
  //   app_error() << "The number of default properties for walkers  is not consistent." << std::endl;
  //   app_error() << "NUMPROPERTIES " << WP::NUMPROPERTIES << " size of PropertyList " << PropertyList.size() << std::endl;
  //   throw std::runtime_error("ParticleSet::initPropertyList");
  // }
}

is_classical()

bool is_classical ( ) const

inline

Definition at line 171 of file ParticleSet.h.

References ParticleSet::classical, and ParticleSet::quantum_domain.

Referenced by OperatorBase::oneBodyQuantumDomain(), and OperatorBase::twoBodyQuantumDomain().

{ return quantum_domain == classical; }

is_quantum()

bool is_quantum ( ) const

inline

Definition at line 173 of file ParticleSet.h.

References ParticleSet::quantum, and ParticleSet::quantum_domain.

Referenced by OperatorBase::oneBodyQuantumDomain(), and OperatorBase::twoBodyQuantumDomain().

{ return quantum_domain == quantum; }

isSameMass()

bool isSameMass ( ) const

inline

Definition at line 255 of file ParticleSet.h.

References ParticleSet::same_mass_.

Referenced by qmcplusplus::parse_electron_ion_pbc_z(), and qmcplusplus::TEST_CASE().

{ return same_mass_; }

isSpinor()

bool isSpinor ( ) const

inline

Definition at line 256 of file ParticleSet.h.

References ParticleSet::is_spinor_.

Referenced by MultiDiracDeterminant::acceptMove(), SlaterDetBuilder::buildComponent(), MultiDiracDeterminant::copyFromBuffer(), SPOSetBuilderFactory::createSPOSetBuilder(), MultiDiracDeterminant::evaluateDetsAndGradsForPtclMoveWithSpin(), MultiDiracDeterminant::evaluateGradsWithSpin(), MultiSlaterDetTableMethod::evaluateLog(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), MultiDiracDeterminant::registerData(), VMC::resetRun(), DMC::resetUpdateEngines(), DMCBatched::runDMCStep(), VMCBatched::runVMCStep(), qmcplusplus::TEST_CASE(), MultiDiracDeterminant::updateBuffer(), and VirtualParticleSet::VirtualParticleSet().

{ return is_spinor_; }

last()

int last ( int  igroup ) const

inline

return the last index of a group i

Definition at line 517 of file ParticleSet.h.

References ParticleSet::group_offsets_.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), ParticleSet::applyBC(), Backflow_eI_spin< FT >::Backflow_eI_spin(), JeeIOrbitalSoA< FT >::build_compact_list(), RadialJastrowBuilder::computeJ2uk(), TwoBodyJastrow< FT >::computeU(), J1OrbitalSoA< FT >::computeU(), J1Spin< FT >::computeU(), TwoBodyJastrow< FT >::computeU3(), J1OrbitalSoA< FT >::computeU3(), J1Spin< FT >::computeU3(), QMCGaussianParserBase::createElectronSet(), RadialJastrowBuilder::createJ2(), XMLSaveParticle::createNode(), PWOrbitalSetBuilder::createPW(), PWOrbitalSetBuilder::createPWBasis(), NonLocalECPotential::evalIonDerivsImpl(), BareKineticEnergy::evaluate(), Backflow_ee< FT >::evaluate(), BareKineticEnergy::evaluate_orig(), BareKineticEnergy::evaluate_sp(), RotatedSPOs::evaluateDerivatives(), RotatedSPOs::evaluateDerivativesWF(), NonLocalECPotential::evaluateImpl(), QMCHamiltonian::evaluateIonDerivsDeterministicFast(), NonLocalECPotential::evaluateOneBodyOpMatrix(), BareKineticEnergy::evaluateOneBodyOpMatrix(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), NonLocalECPotential::evaluateOneBodyOpMatrixForceDeriv(), BareKineticEnergy::evaluateOneBodyOpMatrixForceDeriv(), TwoBodyJastrow< FT >::evaluateRatiosAlltoOne(), J1Spin< FT >::evaluateRatiosAlltoOne(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), J1OrbitalSoA< FT >::evaluateRatiosAlltoOne(), Backflow_ee< FT >::evaluateWithDerivatives(), BareKineticEnergy::evaluateWithIonDerivs(), TWFFastDerivWrapper::getEGradELaplM(), TWFFastDerivWrapper::getIonGradIonGradELaplM(), TWFFastDerivWrapper::getIonGradM(), TWFFastDerivWrapper::getM(), InitMolecularSystem::initMolecule(), J1OrbitalSoA< FT >::J1OrbitalSoA(), J2KECorrection< RealType, FT >::J2KECorrection(), LatticeDeviationEstimator::LatticeDeviationEstimator(), NonLocalECPotential::makeNonLocalMovesPbyP(), MCPopulation::MCPopulation(), MultiSlaterDetTableMethod::MultiSlaterDetTableMethod(), PairCorrEstimator::PairCorrEstimator(), SlaterDetBuilder::putDeterminant(), TwoBodyJastrow< FT >::recompute(), RPABFeeBreakup< T >::reset(), MCWalkerConfiguration::saveEnsemble(), QMCUpdateBase::setDefaults(), SlaterDet::SlaterDet(), and TwoBodyJastrow< FT >::TwoBodyJastrow().

{ return (*group_offsets_)[igroup + 1]; }

loadWalker()

void loadWalker	(	Walker_t &	awalker,
		bool	pbyp
	)

load a Walker_t to the current ParticleSet

Parameters

awalker	the reference to the walker to be loaded
pbyp	true if it is used by PbyP update

PbyP requires the distance tables and Sk with awalker.R

Definition at line 813 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, qmcplusplus::evaluate(), ParticleSet::G, ParticleSet::L, Walker< t_traits, p_traits >::L, ParticleSet::myTimers, qmcplusplus::NEED_FULL_TABLE_ANYTIME, qmcplusplus::PS_loadWalker, ParticleSet::R, Walker< t_traits, p_traits >::R, ParticleSet::spins, and Walker< t_traits, p_traits >::spins.

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), WaveFunctionTester::checkGradientAtConfiguration(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), and WaveFunctionTester::runRatioTest2().

{
  ScopedTimer update_scope(myTimers[PS_loadWalker]);
  R     = awalker.R;
  spins = awalker.spins;
  coordinates_->setAllParticlePos(R);
#if !defined(SOA_MEMORY_OPTIMIZED)
  G = awalker.G;
  L = awalker.L;
#endif
  if (pbyp)
  {
    // in certain cases, full tables must be ready
    for (int i = 0; i < DistTables.size(); i++)
      if (DistTables[i]->getModes() & DTModes::NEED_FULL_TABLE_ANYTIME)
        DistTables[i]->evaluate(*this);
  }

  active_ptcl_ = -1;
}

makeMove()

void makeMove	(	Index_t	iat,
		const SingleParticlePos &	displ,
		bool	maybe_accept = true
	)

move the iat-th particle to active_pos_

Parameters

iat	the index of the particle to be moved
displ	the displacement of the iat-th particle position
maybe_accept	if false, the caller guarantees that the proposed move will not be accepted.

Update active_ptcl_ index and active_pos_ position (R[iat]+displ) for a proposed move. Evaluate the related distance table data DistanceTable::Temp. If maybe_accept = false, certain operations for accepting moves will be skipped for optimal performance.

Definition at line 382 of file ParticleSet.cpp.

References ParticleSet::active_pos_, ParticleSet::active_ptcl_, ParticleSet::active_spin_val_, ParticleSet::computeNewPosDistTables(), ParticleSet::R, and ParticleSet::spins.

Referenced by WaveFunctionTester::checkGradientAtConfiguration(), OrbitalImages::evaluate(), DensityMatrices1B::evaluate_check(), NonLocalECPComponent::evaluateOne(), NonLocalECPComponent::evaluateOneBodyOpMatrixContribution(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), NonLocalECPComponent::evaluateOneWithForces(), NonLocalECPComponent::evaluateValueAndDerivatives(), DensityMatrices1B::integrate(), ParticleSet::makeMoveWithSpin(), NonLocalECPComponent::mw_evaluateOne(), OneMolecularOrbital::phi(), OneMolecularOrbital::phi_vgl(), DiracDeterminantWithBackflow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), SPOSetScanner::scan_path(), qmcplusplus::TEST_CASE(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), qmcplusplus::test_He_mw(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_LiH_msd(), BackflowTransformation::testPbyP(), DensityMatrices1B::update_basis(), and DensityMatrices1B::update_basis_d012().

{
  active_ptcl_     = iat;
  active_pos_      = R[iat] + displ;
  active_spin_val_ = spins[iat];
  computeNewPosDistTables(iat, active_pos_, maybe_accept);
}

makeMoveAllParticles() [1/2]

bool makeMoveAllParticles	(	const Walker_t &	awalker,
		const ParticlePos &	deltaR,
		RealType	dt
	)

move all the particles of a walker

Parameters

awalker	the walker to operate
deltaR	proposed displacement
dt	factor of deltaR

Returns

true if all the moves are legal.

If big displacements or illegal positions are detected, return false. If all good, R = awalker.R + dt* deltaR

Definition at line 495 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, qmcplusplus::evaluate(), CrystalLattice< T, D >::explicitly_defined, SimulationCell::getLattice(), CrystalLattice< T, D >::isValid(), CrystalLattice< T, D >::outOfBound(), ParticleSet::R, Walker< t_traits, p_traits >::R, ParticleSet::simulation_cell_, ParticleSet::structure_factor_, and CrystalLattice< T, D >::toUnit().

Referenced by SOVMCUpdateAll::advanceWalker(), VMCUpdateAll::advanceWalker(), and CSVMCUpdateAll::advanceWalker().

{
  active_ptcl_  = -1;
  auto& Lattice = simulation_cell_.getLattice();
  if (Lattice.explicitly_defined)
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
    {
      SingleParticlePos displ(dt * deltaR[iat]);
      if (Lattice.outOfBound(Lattice.toUnit(displ)))
        return false;
      SingleParticlePos newpos(awalker.R[iat] + displ);
      if (!Lattice.isValid(Lattice.toUnit(newpos)))
        return false;
      R[iat] = newpos;
    }
  }
  else
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
      R[iat] = awalker.R[iat] + dt * deltaR[iat];
  }
  coordinates_->setAllParticlePos(R);
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->evaluate(*this);
  if (structure_factor_)
    structure_factor_->updateAllPart(*this);
  //every move is valid
  return true;
}

makeMoveAllParticles() [2/2]

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

Definition at line 526 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, qmcplusplus::evaluate(), CrystalLattice< T, D >::explicitly_defined, SimulationCell::getLattice(), CrystalLattice< T, D >::isValid(), CrystalLattice< T, D >::outOfBound(), ParticleSet::R, Walker< t_traits, p_traits >::R, ParticleSet::simulation_cell_, ParticleSet::structure_factor_, and CrystalLattice< T, D >::toUnit().

{
  active_ptcl_  = -1;
  auto& Lattice = simulation_cell_.getLattice();
  if (Lattice.explicitly_defined)
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
    {
      SingleParticlePos displ(dt[iat] * deltaR[iat]);
      if (Lattice.outOfBound(Lattice.toUnit(displ)))
        return false;
      SingleParticlePos newpos(awalker.R[iat] + displ);
      if (!Lattice.isValid(Lattice.toUnit(newpos)))
        return false;
      R[iat] = newpos;
    }
  }
  else
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
      R[iat] = awalker.R[iat] + dt[iat] * deltaR[iat];
  }
  coordinates_->setAllParticlePos(R);
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->evaluate(*this);
  if (structure_factor_)
    structure_factor_->updateAllPart(*this);
  //every move is valid
  return true;
}

makeMoveAllParticlesWithDrift() [1/2]

bool makeMoveAllParticlesWithDrift	(	const Walker_t &	awalker,
		const ParticlePos &	drift,
		const ParticlePos &	deltaR,
		RealType	dt
	)

move all the particles including the drift

move a walker by dt*deltaR + drift

Otherwise, everything is the same as makeMove for a walker

Parameters

awalker	initial walker configuration
drift	drift vector
deltaR	random displacement
dt	timestep

Returns

true, if all the particle moves are legal under the boundary conditions

Definition at line 566 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, qmcplusplus::evaluate(), CrystalLattice< T, D >::explicitly_defined, SimulationCell::getLattice(), CrystalLattice< T, D >::isValid(), CrystalLattice< T, D >::outOfBound(), ParticleSet::R, Walker< t_traits, p_traits >::R, ParticleSet::simulation_cell_, ParticleSet::structure_factor_, and CrystalLattice< T, D >::toUnit().

Referenced by DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdateAllWithDrift::advanceWalkersRMC(), and RMCUpdateAllWithDrift::advanceWalkersVMC().

{
  active_ptcl_  = -1;
  auto& Lattice = simulation_cell_.getLattice();
  if (Lattice.explicitly_defined)
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
    {
      SingleParticlePos displ(dt * deltaR[iat] + drift[iat]);
      if (Lattice.outOfBound(Lattice.toUnit(displ)))
        return false;
      SingleParticlePos newpos(awalker.R[iat] + displ);
      if (!Lattice.isValid(Lattice.toUnit(newpos)))
        return false;
      R[iat] = newpos;
    }
  }
  else
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
      R[iat] = awalker.R[iat] + dt * deltaR[iat] + drift[iat];
  }
  coordinates_->setAllParticlePos(R);
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->evaluate(*this);
  if (structure_factor_)
    structure_factor_->updateAllPart(*this);
  //every move is valid
  return true;
}

makeMoveAllParticlesWithDrift() [2/2]

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

Definition at line 600 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, qmcplusplus::evaluate(), CrystalLattice< T, D >::explicitly_defined, SimulationCell::getLattice(), CrystalLattice< T, D >::isValid(), CrystalLattice< T, D >::outOfBound(), ParticleSet::R, Walker< t_traits, p_traits >::R, ParticleSet::simulation_cell_, ParticleSet::structure_factor_, and CrystalLattice< T, D >::toUnit().

{
  active_ptcl_  = -1;
  auto& Lattice = simulation_cell_.getLattice();
  if (Lattice.explicitly_defined)
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
    {
      SingleParticlePos displ(dt[iat] * deltaR[iat] + drift[iat]);
      if (Lattice.outOfBound(Lattice.toUnit(displ)))
        return false;
      SingleParticlePos newpos(awalker.R[iat] + displ);
      if (!Lattice.isValid(Lattice.toUnit(newpos)))
        return false;
      R[iat] = newpos;
    }
  }
  else
  {
    for (int iat = 0; iat < deltaR.size(); ++iat)
      R[iat] = awalker.R[iat] + dt[iat] * deltaR[iat] + drift[iat];
  }
  coordinates_->setAllParticlePos(R);

  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->evaluate(*this);
  if (structure_factor_)
    structure_factor_->updateAllPart(*this);
  //every move is valid
  return true;
}

makeMoveAndCheck()

bool makeMoveAndCheck	(	Index_t	iat,
		const SingleParticlePos &	displ
	)

move the iat-th particle to active_pos_

Parameters

iat	the index of the particle to be moved
displ	random displacement of the iat-th particle

Returns

true, if the move is valid

Update active_ptcl_ index and active_pos_ position (R[iat]+displ) for a proposed move. Evaluate the related distance table data DistanceTable::Temp.

When a Lattice is defined, passing two checks makes a move valid. outOfBound(displ): invalid move, if displ is larger than half, currently, of the box in any direction isValid(Lattice.toUnit(active_pos_)): invalid move, if active_pos_ goes out of the Lattice in any direction marked with open BC. Note: active_pos_ and distances tables are always evaluated no matter the move is valid or not.

Definition at line 429 of file ParticleSet.cpp.

References ParticleSet::active_pos_, ParticleSet::active_ptcl_, ParticleSet::active_spin_val_, ParticleSet::computeNewPosDistTables(), CrystalLattice< T, D >::explicitly_defined, SimulationCell::getLattice(), CrystalLattice< T, D >::isValid(), CrystalLattice< T, D >::outOfBound(), ParticleSet::R, ParticleSet::simulation_cell_, ParticleSet::spins, and CrystalLattice< T, D >::toUnit().

Referenced by DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), ParticleSet::makeMoveAndCheckWithSpin(), NonLocalECPotential::makeNonLocalMovesPbyP(), and qmcplusplus::TEST_CASE().

{
  active_ptcl_     = iat;
  active_pos_      = R[iat] + displ;
  active_spin_val_ = spins[iat];
  bool is_valid    = true;
  auto& Lattice    = simulation_cell_.getLattice();
  if (Lattice.explicitly_defined)
  {
    if (Lattice.outOfBound(Lattice.toUnit(displ)))
      is_valid = false;
    else
    {
      SingleParticlePos newRedPos = Lattice.toUnit(active_pos_);
      if (!Lattice.isValid(newRedPos))
        is_valid = false;
    }
  }
  computeNewPosDistTables(iat, active_pos_, true);
  return is_valid;
}

makeMoveAndCheckWithSpin()

bool makeMoveAndCheckWithSpin	(	Index_t	iat,
		const SingleParticlePos &	displ,
		const Scalar_t &	sdispl
	)

makeMoveAndCheck, but now includes an update to the spin variable

Definition at line 451 of file ParticleSet.cpp.

References ParticleSet::active_spin_val_, and ParticleSet::makeMoveAndCheck().

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), and SOVMCUpdatePbyP::advanceWalker().

{
  bool is_valid = makeMoveAndCheck(iat, displ);
  active_spin_val_ += sdispl;
  return is_valid;
}

makeMoveWithSpin()

void makeMoveWithSpin	(	Index_t	iat,
		const SingleParticlePos &	displ,
		const Scalar_t &	sdispl
	)

makeMove, but now includes an update to the spin variable

Definition at line 390 of file ParticleSet.cpp.

References ParticleSet::active_spin_val_, and ParticleSet::makeMove().

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

{
  makeMove(iat, displ);
  active_spin_val_ += sdispl;
}

makeVirtualMoves()

void makeVirtualMoves

(

const SingleParticlePos &

newpos

)

Handles virtual moves for all the particles to a single newpos.

The state active_ptcl_ remains -1 and rejectMove is not needed. acceptMove can not be used. See QMCHamiltonians::MomentumEstimator as an example

Definition at line 805 of file ParticleSet.cpp.

References ParticleSet::active_pos_, ParticleSet::active_ptcl_, and ParticleSet::DistTables.

Referenced by MomentumEstimator::evaluate(), DensityMatrices1B::generate_sample_ratios(), qmcplusplus::TEST_CASE(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_J1_spline(), and qmcplusplus::test_J3_polynomial3D().

{
  active_ptcl_ = -1;
  active_pos_  = newpos;
  for (size_t i = 0; i < DistTables.size(); ++i)
    DistTables[i]->move(*this, newpos, active_ptcl_, false);
}

mw_accept_rejectMove() [1/2]

void mw_accept_rejectMove ( const RefVectorWithLeader< ParticleSet > &  p_list, Index_t  iat, const std::vector< bool > &  isAccepted, bool  forward_mode = true  )

static

batched version of acceptMove and rejectMove fused, templated on CoordsType

Definition at line 703 of file ParticleSet.cpp.

References ParticleSet::mw_accept_rejectSpinMove(), and qmcplusplus::POS_SPIN.

Referenced by qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_LiH_msd(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{
  if constexpr (CT == CoordsType::POS_SPIN)
    mw_accept_rejectSpinMove(p_list, iat, isAccepted);
  mw_accept_rejectMove(p_list, iat, isAccepted, forward_mode);
}

mw_accept_rejectMove() [2/2]

void mw_accept_rejectMove ( const RefVectorWithLeader< ParticleSet > &  p_list, Index_t  iat, const std::vector< bool > &  isAccepted, bool  forward_mode = true  )

static

batched version of acceptMove and rejectMove fused

Definition at line 714 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, ParticleSet::extractCoordsRefList(), ParticleSet::extractDTRefList(), RefVectorWithLeader< T >::getLeader(), ParticleSet::myTimers, qmcplusplus::PS_accept, qmcplusplus::pset, and ParticleSet::R.

{
  if (forward_mode)
  {
    ParticleSet& p_leader = p_list.getLeader();
    ScopedTimer update_scope(p_leader.myTimers[PS_accept]);

    const auto coords_list(extractCoordsRefList(p_list));
    std::vector<SingleParticlePos> new_positions;
    new_positions.reserve(p_list.size());
    for (const ParticleSet& pset : p_list)
      new_positions.push_back(pset.active_pos_);
    p_leader.coordinates_->mw_acceptParticlePos(coords_list, iat, new_positions, isAccepted);

    auto& dts = p_leader.DistTables;
    for (int i = 0; i < dts.size(); ++i)
    {
      const auto dt_list(extractDTRefList(p_list, i));
      dts[i]->mw_updatePartial(dt_list, iat, isAccepted);
    }

    for (int iw = 0; iw < p_list.size(); iw++)
    {
      assert(iat == p_list[iw].active_ptcl_);
      if (isAccepted[iw])
        p_list[iw].R[iat] = p_list[iw].active_pos_;
      p_list[iw].active_ptcl_ = -1;
      assert(p_list[iw].R[iat] == p_list[iw].coordinates_->getAllParticlePos()[iat]);
    }
  }
  else
  {
    // loop over single walker acceptMove/rejectMove doesn't work safely.
    // need to code carefully for both coordinate and distance table updates
    // disable non-forward mode cases
    if (!forward_mode)
      throw std::runtime_error("BUG calling mw_accept_rejectMove in non-forward mode");
  }
}

mw_accept_rejectSpinMove()

void mw_accept_rejectSpinMove ( const RefVectorWithLeader< ParticleSet > &  p_list, Index_t  iat, const std::vector< bool > &  isAccepted  )

static

batched version of acceptMove and reject Move fused, but only for spins

note: should be called BEFORE mw_accept_rejectMove since the active_ptcl_ gets reset to -1 This would cause the assertion that we have the right particle index to fail if done in the wrong order

Definition at line 757 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_.

Referenced by ParticleSet::mw_accept_rejectMove().

{
  for (int iw = 0; iw < p_list.size(); iw++)
  {
    assert(iat == p_list[iw].active_ptcl_);
    if (isAccepted[iw])
      p_list[iw].spins[iat] = p_list[iw].active_spin_val_;
  }
}

mw_computeNewPosDistTables()

void mw_computeNewPosDistTables ( const RefVectorWithLeader< ParticleSet > &  p_list, Index_t  iat, const std::vector< SingleParticlePos > &  new_positions, bool  maybe_accept = true  )

staticprotected

compute temporal DistTables and SK for a new particle position for each walker in a batch

Parameters

p_list	the list of wrapped ParticleSet references in a walker batch
iat	the particle that is moved on a sphere
new_positions	new particle positions
maybe_accept	if false, the caller guarantees that the proposed move will not be accepted.

Definition at line 466 of file ParticleSet.cpp.

References ParticleSet::coordinates_, ParticleSet::DistTables, ParticleSet::extractCoordsRefList(), ParticleSet::extractDTRefList(), RefVectorWithLeader< T >::getLeader(), ParticleSet::myTimers, qmcplusplus::PS_dt_move, qmcplusplus::PS_mw_copy, and qmcplusplus::PS_newpos.

Referenced by ParticleSet::mw_makeMove().

{
  ParticleSet& p_leader = p_list.getLeader();
  ScopedTimer compute_newpos_scope(p_leader.myTimers[PS_newpos]);

  {
    ScopedTimer copy_scope(p_leader.myTimers[PS_mw_copy]);
    const auto coords_list(extractCoordsRefList(p_list));
    p_leader.coordinates_->mw_copyActivePos(coords_list, iat, new_positions);
  }

  {
    ScopedTimer dt_scope(p_leader.myTimers[PS_dt_move]);
    const int dist_tables_size = p_leader.DistTables.size();
    for (int i = 0; i < dist_tables_size; ++i)
    {
      const auto dt_list(extractDTRefList(p_list, i));
      p_leader.DistTables[i]->mw_move(dt_list, p_list, new_positions, iat, maybe_accept);
    }

    // DistTables mw_move calls are asynchronous. Wait for them before return.
    PRAGMA_OFFLOAD("omp taskwait")
  }
}

mw_donePbyP()

void mw_donePbyP ( const RefVectorWithLeader< ParticleSet > &  p_list, bool  skipSK = false  )

static

batched version of donePbyP

Definition at line 780 of file ParticleSet.cpp.

References ParticleSet::DistTables, ParticleSet::extractDTRefList(), ParticleSet::extractSKRefList(), RefVectorWithLeader< T >::getLeader(), ParticleSet::mw_structure_factor_data_handle_, StructFact::mw_updateAllPart(), ParticleSet::myTimers, qmcplusplus::PS_donePbyP, qmcplusplus::pset, and ParticleSet::structure_factor_.

Referenced by PSdispatcher::flex_donePbyP(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), and qmcplusplus::test_distance_pbc_z_batched_APIs().

{
  ParticleSet& p_leader = p_list.getLeader();
  ScopedTimer donePbyP_scope(p_leader.myTimers[PS_donePbyP]);

  for (ParticleSet& pset : p_list)
  {
    pset.coordinates_->donePbyP();
    pset.active_ptcl_ = -1;
  }

  if (!skipSK && p_leader.structure_factor_)
  {
    auto sk_list = extractSKRefList(p_list);
    StructFact::mw_updateAllPart(sk_list, p_list, p_leader.mw_structure_factor_data_handle_);
  }

  auto& dts = p_leader.DistTables;
  for (int i = 0; i < dts.size(); ++i)
  {
    const auto dt_list(extractDTRefList(p_list, i));
    dts[i]->mw_finalizePbyP(dt_list, p_list);
  }
}

mw_loadWalker()

void mw_loadWalker ( const RefVectorWithLeader< ParticleSet > &  p_list, const RefVector< Walker_t > &  walkers, const std::vector< bool > &  recompute, bool  pbyp  )

static

batched version of loadWalker

Definition at line 834 of file ParticleSet.cpp.

References ParticleSet::extractDTRefList(), RefVectorWithLeader< T >::getLeader(), qmcplusplus::PS_loadWalker, qmcplusplus::pset, and qmcplusplus::hdf::walkers.

Referenced by PSdispatcher::flex_loadWalker().

{
  auto& p_leader = p_list.getLeader();
  ScopedTimer load_scope(p_leader.myTimers[PS_loadWalker]);

  auto loadWalkerConfig = [](ParticleSet& pset, Walker_t& awalker) {
    pset.R     = awalker.R;
    pset.spins = awalker.spins;
    pset.coordinates_->setAllParticlePos(pset.R);
  };
  for (int iw = 0; iw < p_list.size(); ++iw)
    if (recompute[iw])
      loadWalkerConfig(p_list[iw], walkers[iw]);

  if (pbyp)
  {
    auto& dts = p_leader.DistTables;
    for (int i = 0; i < dts.size(); ++i)
    {
      const auto dt_list(extractDTRefList(p_list, i));
      dts[i]->mw_recompute(dt_list, p_list, recompute);
    }
  }
}

mw_makeMove() [1/2]

void mw_makeMove ( const RefVectorWithLeader< ParticleSet > &  p_list, int  iat, const MCCoords< CT > &  displs  )

static

batched version of makeMove

Definition at line 397 of file ParticleSet.cpp.

References ParticleSet::mw_makeSpinMove(), and qmcplusplus::POS_SPIN.

Referenced by PSdispatcher::flex_makeMove(), qmcplusplus::TEST_CASE(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_LiH_msd(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{
  mw_makeMove(p_list, iat, displs.positions);
  if constexpr (CT == CoordsType::POS_SPIN)
    mw_makeSpinMove(p_list, iat, displs.spins);
}

mw_makeMove() [2/2]

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

static

Definition at line 404 of file ParticleSet.cpp.

References ParticleSet::active_pos_, and ParticleSet::mw_computeNewPosDistTables().

{
  std::vector<SingleParticlePos> new_positions;
  new_positions.reserve(displs.size());

  for (int iw = 0; iw < p_list.size(); iw++)
  {
    p_list[iw].active_ptcl_ = iat;
    p_list[iw].active_pos_  = p_list[iw].R[iat] + displs[iw];
    new_positions.push_back(p_list[iw].active_pos_);
  }

  mw_computeNewPosDistTables(p_list, iat, new_positions);
}

mw_makeSpinMove()

void mw_makeSpinMove ( const RefVectorWithLeader< ParticleSet > &  p_list, int  iat, const std::vector< Scalar_t > &  sdispls  )

static

batched version makeMove for spin variable only

Definition at line 421 of file ParticleSet.cpp.

References ParticleSet::active_spin_val_, and ParticleSet::spins.

Referenced by ParticleSet::mw_makeMove().

{
  for (int iw = 0; iw < p_list.size(); iw++)
    p_list[iw].active_spin_val_ = p_list[iw].spins[iat] + sdispls[iw];
}

mw_saveWalker()

void mw_saveWalker ( const RefVectorWithLeader< ParticleSet > &  psets, const RefVector< Walker_t > &  walkers  )

static

batched version of saveWalker

just the R, G, and L

Definition at line 872 of file ParticleSet.cpp.

References ParticleSet::saveWalker(), and qmcplusplus::hdf::walkers.

Referenced by PSdispatcher::flex_saveWalker().

{
  for (int iw = 0; iw < psets.size(); ++iw)
    psets[iw].saveWalker(walkers[iw]);
}

mw_update()

void mw_update ( const RefVectorWithLeader< ParticleSet > &  p_list, bool  skipSK = false  )

static

batched version of update

Definition at line 362 of file ParticleSet.cpp.

References ParticleSet::extractDTRefList(), RefVectorWithLeader< T >::getLeader(), qmcplusplus::PS_update, qmcplusplus::pset, and ParticleSet::structure_factor_.

Referenced by QMCCostFunctionBatched::checkConfigurations(), QMCCostFunctionBatched::correlatedSampling(), qmcplusplus::doSOECPotentialTest(), PSdispatcher::flex_update(), VirtualParticleSet::mw_makeMoves(), VirtualParticleSet::mw_makeMovesWithSpin(), qmcplusplus::TEST_CASE(), qmcplusplus::test_CoulombPBCAA_3p(), qmcplusplus::test_DiracDeterminantBatched_delayed_update(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_LiH_msd(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{
  auto& p_leader = p_list.getLeader();
  ScopedTimer update_scope(p_leader.myTimers[PS_update]);

  for (ParticleSet& pset : p_list)
    pset.coordinates_->setAllParticlePos(pset.R);

  auto& dts = p_leader.DistTables;
  for (int i = 0; i < dts.size(); ++i)
  {
    const auto dt_list(extractDTRefList(p_list, i));
    dts[i]->mw_evaluate(dt_list, p_list);
  }

  if (!skipSK && p_leader.structure_factor_)
    for (int iw = 0; iw < p_list.size(); iw++)
      p_list[iw].structure_factor_->updateAllPart(p_list[iw]);
}

parentName()

const std::string& parentName ( ) const

inline

return parent's name

Definition at line 236 of file ParticleSet.h.

References ParticleSet::ParentName.

Referenced by TraceSamples< std::complex< TraceReal > >::checkout_array(), TraceManager::get_complex_combined_trace(), TraceManager::get_complex_trace(), TraceManager::get_int_combined_trace(), TraceManager::get_int_trace(), TraceManager::get_real_combined_trace(), and TraceManager::get_real_trace().

{ return ParentName; }

print()

void print	(	std::ostream &	os,
		const size_t	maxParticlesToPrint = 0
	)		const

print particle coordinates to a std::ostream

Parameters

os	output stream
maxParticlesToPrint	maximal number of particles to print. Pass 0 to print all.

Definition at line 275 of file ParticleSet.cpp.

References ParticleSet::distTableDescriptions, OhmmsElementBase::getName(), ParticleSet::group_offsets_, ParticleSet::GroupID, omptarget::min(), ParticleSet::my_species_, ParticleSet::R, SpeciesSet::speciesName, and ParticleSet::TotalNum.

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

{
  os << "  ParticleSet '" << getName() << "' contains " << TotalNum << " particles : ";
  if (auto& group_offsets(*group_offsets_); group_offsets.size() > 0)
    for (int i = 0; i < group_offsets.size() - 1; i++)
      os << " " << my_species_.speciesName[i] << "(" << group_offsets[i + 1] - group_offsets[i] << ")";
  os << std::endl << std::endl;

  const size_t numToPrint = maxParticlesToPrint == 0 ? TotalNum : std::min(TotalNum, maxParticlesToPrint);

  for (int i = 0; i < numToPrint; i++)
  {
    os << "    " << my_species_.speciesName[GroupID[i]] << R[i] << std::endl;
  }
  if (numToPrint < TotalNum)
  {
    os << "    (... and " << (TotalNum - numToPrint) << " more particle positions ...)" << std::endl;
  }
  os << std::endl;

  for (const std::string& description : distTableDescriptions)
    os << description;
  os << std::endl;
}

put() [1/2]

bool put ( std::istream &  is )

overridevirtual

dummy. For satisfying OhmmsElementBase.

Implements OhmmsElementBase.

Definition at line 301 of file ParticleSet.cpp.

{ return true; }

put() [2/2]

bool put ( xmlNodePtr  cur )

overridevirtual

initialize ParticleSet from xmlNode

read the particleset

Implements OhmmsElementBase.

Definition at line 305 of file ParticleSet.cpp.

{ return true; }

quantumDomainValid() [1/2]

bool quantumDomainValid ( quantum_domains  qdomain ) const

inline

check whether quantum domain is valid for particles

Definition at line 176 of file ParticleSet.h.

References ParticleSet::no_quantum_domain.

{ return qdomain != no_quantum_domain; }

quantumDomainValid() [2/2]

bool quantumDomainValid ( ) const

inline

check whether quantum domain is valid for particles

Definition at line 179 of file ParticleSet.h.

References ParticleSet::quantum_domain, and ParticleSet::quantumDomainValid().

Referenced by ParticleSet::quantumDomainValid(), and ParticleSet::setQuantumDomain().

{ return quantumDomainValid(quantum_domain); }

randomizeFromSource()

void randomizeFromSource

(

ParticleSet &

src

)

Initialize particles around another ParticleSet Used to initialize an electron ParticleSet by an ion ParticleSet.

Definition at line 197 of file ParticleSet.cpp.

References qmcplusplus::app_log(), ParticleSet::first(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::GroupID, qmcplusplus::makeGaussRandom(), ParticleSet::R, and qmcplusplus::sqrt().

{
  SpeciesSet& srcSpSet(src.getSpeciesSet());
  SpeciesSet& spSet(getSpeciesSet());
  int srcChargeIndx = srcSpSet.addAttribute("charge");
  int srcMemberIndx = srcSpSet.addAttribute("membersize");
  int ChargeIndex   = spSet.addAttribute("charge");
  int MemberIndx    = spSet.addAttribute("membersize");
  int Nsrc          = src.getTotalNum();
  int Nptcl         = getTotalNum();
  int NumSpecies    = spSet.TotalNum;
  int NumSrcSpecies = srcSpSet.TotalNum;
  //Store information about charges and number of each species
  std::vector<int> Zat, Zspec, NofSpecies, NofSrcSpecies, CurElec;
  Zat.resize(Nsrc);
  Zspec.resize(NumSrcSpecies);
  NofSpecies.resize(NumSpecies);
  CurElec.resize(NumSpecies);
  NofSrcSpecies.resize(NumSrcSpecies);
  for (int spec = 0; spec < NumSrcSpecies; spec++)
  {
    Zspec[spec]         = (int)round(srcSpSet(srcChargeIndx, spec));
    NofSrcSpecies[spec] = (int)round(srcSpSet(srcMemberIndx, spec));
  }
  for (int spec = 0; spec < NumSpecies; spec++)
  {
    NofSpecies[spec] = (int)round(spSet(MemberIndx, spec));
    CurElec[spec]    = first(spec);
  }
  int totQ = 0;
  for (int iat = 0; iat < Nsrc; iat++)
    totQ += Zat[iat] = Zspec[src.GroupID[iat]];
  app_log() << "  Total ion charge    = " << totQ << std::endl;
  totQ -= Nptcl;
  app_log() << "  Total system charge = " << totQ << std::endl;
  // Now, loop over ions, attaching electrons to them to neutralize
  // charge
  int spToken = 0;
  // This is decremented when we run out of electrons in each species
  int spLeft = NumSpecies;
  std::vector<PosType> gaussRand(Nptcl);
  makeGaussRandom(gaussRand);
  for (int iat = 0; iat < Nsrc; iat++)
  {
    // Loop over electrons to add, selecting round-robin from the
    // electron species
    int z = Zat[iat];
    while (z > 0 && spLeft)
    {
      int sp = spToken++ % NumSpecies;
      if (NofSpecies[sp])
      {
        NofSpecies[sp]--;
        z--;
        int elec = CurElec[sp]++;
        app_log() << "  Assigning " << (sp ? "down" : "up  ") << " electron " << elec << " to ion " << iat
                  << " with charge " << z << std::endl;
        double radius = 0.5 * std::sqrt((double)Zat[iat]);
        R[elec]       = src.R[iat] + radius * gaussRand[elec];
      }
      else
        spLeft--;
    }
  }
  // Assign remaining electrons
  int ion = 0;
  for (int sp = 0; sp < NumSpecies; sp++)
  {
    for (int ie = 0; ie < NofSpecies[sp]; ie++)
    {
      int iat       = ion++ % Nsrc;
      double radius = std::sqrt((double)Zat[iat]);
      int elec      = CurElec[sp]++;
      R[elec]       = src.R[iat] + radius * gaussRand[elec];
    }
  }
}

rejectMove()

void rejectMove

(

Index_t

iat

)

reject a proposed move in regular mode

Parameters

iat	the electron whose proposed move gets rejected.

Definition at line 684 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_.

Referenced by ParticleSet::accept_rejectMove(), WaveFunctionTester::checkGradientAtConfiguration(), OrbitalImages::evaluate(), DensityMatrices1B::evaluate_check(), SOECPComponent::evaluateOne(), NonLocalECPComponent::evaluateOne(), NonLocalECPComponent::evaluateOneBodyOpMatrixContribution(), NonLocalECPComponent::evaluateOneBodyOpMatrixdRContribution(), NonLocalECPComponent::evaluateOneWithForces(), DensityMatrices1B::integrate(), SOECPComponent::mw_evaluateOne(), NonLocalECPComponent::mw_evaluateOne(), DiracDeterminantWithBackflow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runRatioV(), qmcplusplus::TEST_CASE(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_LiH_msd(), DensityMatrices1B::update_basis(), and DensityMatrices1B::update_basis_d012().

{
#ifndef NDEBUG
  if (iat != active_ptcl_)
    throw std::runtime_error("Bug detected by rejectMove! Request electron is not active!");
#endif
  active_ptcl_ = -1;
}

rejectMoveForwardMode()

void rejectMoveForwardMode ( Index_t  iat )

protected

reject a proposed move in forward mode

Parameters

iat	the electron whose proposed move gets rejected.

Definition at line 693 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, and ParticleSet::DistTables.

Referenced by ParticleSet::accept_rejectMove().

{
  assert(iat == active_ptcl_);
  //Update distance-table
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->updatePartial(iat, false);
  active_ptcl_ = -1;
}

releaseResource()

void releaseResource ( ResourceCollection &  collection, const RefVectorWithLeader< ParticleSet > &  p_list  )

static

release external resource Note: use RAII ResourceCollectionTeamLock whenever possible

Definition at line 964 of file ParticleSet.cpp.

References ParticleSet::extractCoordsRefList(), ParticleSet::extractDTRefList(), RefVectorWithLeader< T >::getLeader(), and ResourceCollection::takebackResource().

Referenced by VirtualParticleSet::releaseResource().

{
  auto& ps_leader = p_list.getLeader();
  ps_leader.coordinates_->releaseResource(collection, extractCoordsRefList(p_list));
  for (int i = 0; i < ps_leader.DistTables.size(); i++)
    ps_leader.DistTables[i]->releaseResource(collection, extractDTRefList(p_list, i));

  if (ps_leader.structure_factor_)
    collection.takebackResource(p_list.getLeader().mw_structure_factor_data_handle_);
}

reset()

void reset ( )

overridevirtual

dummy. For satisfying OhmmsElementBase.

Implements OhmmsElementBase.

Definition at line 302 of file ParticleSet.cpp.

References qmcplusplus::app_log().

{ app_log() << "<<<< going to set properties >>>> " << std::endl; }

resetCollectables()

void resetCollectables ( )

inline

reset all the collectable quantities during a MC iteration

Definition at line 198 of file ParticleSet.h.

References PooledData< T >::begin(), ParticleSet::Collectables, and PooledData< T >::end().

{ std::fill(Collectables.begin(), Collectables.end(), 0.0); }

resetGroups()

void resetGroups

(

)

Definition at line 150 of file ParticleSet.cpp.

References SpeciesSet::addAttribute(), qmcplusplus::app_log(), OhmmsElementBase::getName(), SpeciesSet::getTotalNum(), ParticleSet::GroupID, ParticleSet::groupsize(), ParticleSet::Mass, ParticleSet::my_species_, OhmmsElementBase::myName, SpeciesSet::numAttributes(), ParticleSet::same_mass_, Vector< T, Alloc >::size(), and ParticleSet::Z.

Referenced by qmcplusplus::create_C_pbc_particlesets(), qmcplusplus::doSOECPotentialTest(), qmcplusplus::get_two_species_particleset(), XMLParticleParser::readXML(), qmcplusplus::setup_He_wavefunction(), qmcplusplus::TEST_CASE(), qmcplusplus::test_J1_spline(), qmcplusplus::test_LiH_msd(), and qmcplusplus::testTrialWaveFunction_diamondC_2x1x1().

{
  const int nspecies = my_species_.getTotalNum();
  // Usually an empty ParticleSet indicates an error in the input file,
  // but in some cases it is useful.  Allow an empty ParticleSet if it
  // has the special name "empty".
  if (nspecies == 0 && getName() != "empty")
  {
    throw std::runtime_error("ParticleSet::resetGroups() Failed. No species exisits");
  }
  int natt = my_species_.numAttributes();
  int qind = my_species_.addAttribute("charge");
  if (natt == qind)
  {
    app_log() << " Missing charge attribute of the SpeciesSet " << myName << " particleset" << std::endl;
    app_log() << " Assume neutral particles Z=0.0 " << std::endl;
    for (int ig = 0; ig < nspecies; ig++)
      my_species_(qind, ig) = 0.0;
  }
  for (int iat = 0; iat < Z.size(); iat++)
    Z[iat] = my_species_(qind, GroupID[iat]);
  natt        = my_species_.numAttributes();
  int massind = my_species_.addAttribute("mass");
  if (massind == natt)
  {
    for (int ig = 0; ig < nspecies; ig++)
      my_species_(massind, ig) = 1.0;
  }
  same_mass_ = true;
  double m0  = my_species_(massind, 0);
  for (int ig = 1; ig < nspecies; ig++)
    same_mass_ &= (my_species_(massind, ig) == m0);
  if (same_mass_)
    app_log() << "  All the species have the same mass " << m0 << std::endl;
  else
    app_log() << "  Distinctive masses for each species " << std::endl;
  for (int iat = 0; iat < Mass.size(); iat++)
    Mass[iat] = my_species_(massind, GroupID[iat]);

  int membersize = my_species_.addAttribute("membersize");
  for (int ig = 0; ig < nspecies; ++ig)
    my_species_(membersize, ig) = groupsize(ig);

  for (int iat = 0; iat < GroupID.size(); iat++)
    assert(GroupID[iat] < nspecies);
}

resize()

void resize ( size_t  numPtcl )

inlineprotected

resize internal storage

Definition at line 683 of file ParticleSet.h.

References ParticleSet::coordinates_, ParticleSet::G, ParticleSet::GroupID, ParticleSet::L, ParticleSet::Mass, ParticleSet::R, Vector< T, Alloc >::resize(), ParticleSet::spins, ParticleSet::TotalNum, and ParticleSet::Z.

Referenced by ParticleSet::create(), ParticleSet::ParticleSet(), and MCWalkerConfiguration::resize().

  {
    TotalNum = numPtcl;

    R.resize(numPtcl);
    spins.resize(numPtcl);
    GroupID.resize(numPtcl);
    G.resize(numPtcl);
    L.resize(numPtcl);
    Mass.resize(numPtcl);
    Z.resize(numPtcl);

    coordinates_->resize(numPtcl);
  }

saveWalker()

void saveWalker

(

Walker_t &

awalker

)

save this to awalker

just the R, G, and L More duplicate data that makes code difficult to reason about should be removed.

Definition at line 862 of file ParticleSet.cpp.

References ParticleSet::G, ParticleSet::L, Walker< t_traits, p_traits >::L, ParticleSet::R, Walker< t_traits, p_traits >::R, ParticleSet::spins, and Walker< t_traits, p_traits >::spins.

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), QMCUpdateBase::initWalkersForPbyP(), ParticleSet::mw_saveWalker(), and WaveFunctionTester::runRatioTest().

{
  awalker.R     = R;
  awalker.spins = spins;
#if !defined(SOA_MEMORY_OPTIMIZED)
  awalker.G = G;
  awalker.L = L;
#endif
}

set_quantum()

void set_quantum ( )

inline

Definition at line 169 of file ParticleSet.h.

References ParticleSet::quantum, and ParticleSet::quantum_domain.

Referenced by HamiltonianFactory::HamiltonianFactory().

{ quantum_domain = quantum; }

setMapStorageToInput()

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

inline

Definition at line 563 of file ParticleSet.h.

References ParticleSet::map_storage_to_input_.

Referenced by XMLParticleParser::readXML().

{ map_storage_to_input_ = mapping; }

setName()

void setName ( const std::string &  aname )

inline

Definition at line 237 of file ParticleSet.h.

References OhmmsElementBase::myName, and ParticleSet::ParentName.

Referenced by qmcplusplus::create_C_pbc_particlesets(), QMCGaussianParserBase::createElectronSet(), qmcplusplus::doSOECPotentialTest(), qmcplusplus::get_two_species_particleset(), ParticleSetPool::put(), XMLParticleParser::readXML(), qmcplusplus::TEST_CASE(), qmcplusplus::test_CoulombPBCAA_3p(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::test_LiH_msd_xml_input(), qmcplusplus::test_LiH_msd_xml_input_with_positron(), qmcplusplus::testElecCase(), qmcplusplus::testTrialWaveFunction_diamondC_2x1x1(), and VirtualParticleSet::VirtualParticleSet().

  {
    myName = aname;
    if (ParentName == "0")
    {
      ParentName = aname;
    }
  }

setQuantumDomain()

void setQuantumDomain

(

quantum_domains

qdomain

)

specify quantum_domain of particles

Definition at line 142 of file ParticleSet.cpp.

References ParticleSet::quantum_domain, and ParticleSet::quantumDomainValid().

Referenced by ParticleSet::ParticleSet().

{
  if (quantumDomainValid(qdomain))
    quantum_domain = qdomain;
  else
    throw std::runtime_error("ParticleSet::setQuantumDomain\n  input quantum domain is not valid for particles");
}

setSpinor()

void setSpinor ( bool  is_spinor )

inline

Definition at line 257 of file ParticleSet.h.

References ParticleSet::is_spinor_.

Referenced by qmcplusplus::doSOECPotentialTest(), ParticleSetPool::put(), qmcplusplus::TEST_CASE(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), and VirtualParticleSet::VirtualParticleSet().

{ is_spinor_ = is_spinor; }

setTwist()

void setTwist ( const SingleParticlePos &  t )

inline

Definition at line 481 of file ParticleSet.h.

References ParticleSet::myTwist.

Referenced by EinsplineSetBuilder::AnalyzeTwists2(), and FreeOrbitalBuilder::createSPOSetFromXML().

{ myTwist = t; }

species_from_index()

const std::string& species_from_index ( int  i )

inline

get species name of particle i

Definition at line 491 of file ParticleSet.h.

References ParticleSet::GroupID, ParticleSet::my_species_, and SpeciesSet::speciesName.

Referenced by OrbitalImages::write_orbital_xsf().

{ return my_species_.speciesName[GroupID[i]]; }

turnOnPerParticleSK()

void turnOnPerParticleSK

(

)

Turn on per particle storage in Structure Factor.

Definition at line 60 of file ParticleSet.BC.cpp.

References ParticleSet::structure_factor_.

Referenced by CoulombPBCAB::checkoutParticleQuantities(), CoulombPBCAA::checkoutParticleQuantities(), CoulombPBCAA::CoulombPBCAA(), CoulombPBCAB::CoulombPBCAB(), ForceChiesaPBCAA::ForceChiesaPBCAA(), CoulombPBCAA::informOfPerParticleListener(), CoulombPBCAB::informOfPerParticleListener(), EnergyDensityEstimator::put(), and qmcplusplus::TEST_CASE().

{
  if (structure_factor_)
    structure_factor_->turnOnStorePerParticle(*this);
  else
    throw std::runtime_error("ParticleSet::turnOnPerParticleSK trying to turn on per particle storage in "
                             "structure_factor_ but structure_factor_ has not been created.");
}

update()

void update

(

bool

skipSK = false

)

update the internal data

Parameters

skip	SK update if skipSK is true

Definition at line 349 of file ParticleSet.cpp.

References ParticleSet::active_ptcl_, ParticleSet::coordinates_, ParticleSet::DistTables, qmcplusplus::evaluate(), ParticleSet::myTimers, qmcplusplus::PS_update, ParticleSet::R, and ParticleSet::structure_factor_.

Referenced by BackflowTransformation::acceptMove(), ParticleSet::acceptMove(), SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), QMCCostFunction::checkConfigurations(), WaveFunctionTester::checkGradientAtConfiguration(), WaveFunctionTester::computeNumericalGrad(), BackflowTransformation::copyFromBuffer(), QMCCostFunction::correlatedSampling(), CoulombPBCAA::CoulombPBCAA(), qmcplusplus::create_C_pbc_particlesets(), qmcplusplus::create_CN_particlesets(), qmcplusplus::doSOECPotentialTest(), JeeIOrbitalSoA< FT >::evalGradSource(), BackflowTransformation::evaluate(), BackflowTransformation::evaluateDerivatives(), QMCHamiltonian::evaluateElecGrad(), QMCHamiltonian::evaluateIonDerivsDeterministicFast(), QMCMain::executeCMCSection(), ForceCeperley::ForceCeperley(), ForceChiesaPBCAA::ForceChiesaPBCAA(), qmcplusplus::get_two_species_particleset(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), InitMolecularSystem::initMolecule(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), WaveFunctionTester::printEloc(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioV(), WaveFunctionTester::runZeroVarianceTest(), SPOSetScanner::scan_path(), qmcplusplus::TEST_CASE(), qmcplusplus::test_distance_fcc_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs(), qmcplusplus::test_distance_pbc_z_batched_APIs_ee_NEED_TEMP_DATA_ON_HOST(), qmcplusplus::test_EtOH_mw(), qmcplusplus::test_He_mw(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::testElecCase(), DiracDeterminantWithBackflow::testGG(), DiracDeterminantWithBackflow::testGGG(), DiracDeterminantWithBackflow::testL(), BackflowTransformation::testPbyP(), qmcplusplus::testTrialWaveFunction_diamondC_2x1x1(), and BackflowTransformation::transformOnly().

{
  ScopedTimer update_scope(myTimers[PS_update]);

  coordinates_->setAllParticlePos(R);
  for (int i = 0; i < DistTables.size(); i++)
    DistTables[i]->evaluate(*this);
  if (!skipSK && structure_factor_)
    structure_factor_->updateAllPart(*this);

  active_ptcl_ = -1;
}

Member Data Documentation

active_pos_

SingleParticlePos active_pos_

protected

the proposed position of active_ptcl_ during particle-by-particle moves

Definition at line 601 of file ParticleSet.h.

Referenced by ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::activeR(), ParticleSet::getActivePos(), ParticleSet::makeMove(), ParticleSet::makeMoveAndCheck(), ParticleSet::makeVirtualMoves(), and ParticleSet::mw_makeMove().

active_ptcl_

Index_t active_ptcl_

protected

the index of the active particle during particle-by-particle moves

when a single particle move is proposed, the particle id is assigned to active_ptcl_ No matter the move is accepted or rejected, active_ptcl_ is marked back to -1. This state flag is used for picking coordinates and distances for SPO evaluation.

Definition at line 599 of file ParticleSet.h.

Referenced by ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::activeR(), ParticleSet::activeSpin(), ParticleSet::donePbyP(), ParticleSet::getActivePtcl(), ParticleSet::loadWalker(), ParticleSet::makeMove(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), ParticleSet::makeMoveAndCheck(), ParticleSet::makeVirtualMoves(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_accept_rejectSpinMove(), ParticleSet::rejectMove(), ParticleSet::rejectMoveForwardMode(), and ParticleSet::update().

active_spin_val_

Scalar_t active_spin_val_

protected

the proposed spin of active_ptcl_ during particle-by-particle moves

Definition at line 603 of file ParticleSet.h.

Referenced by ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::activeSpin(), ParticleSet::getActiveSpinVal(), ParticleSet::makeMove(), ParticleSet::makeMoveAndCheck(), ParticleSet::makeMoveAndCheckWithSpin(), ParticleSet::makeMoveWithSpin(), and ParticleSet::mw_makeSpinMove().

activeBead

Index_t activeBead

the index of the active bead for particle-by-particle moves

Definition at line 92 of file ParticleSet.h.

Collectables

Buffer_t Collectables

observables in addition to those registered in Properties/PropertyList

Such observables as density, gofr, sk are not stored per walker but collected during QMC iterations.

Definition at line 126 of file ParticleSet.h.

Referenced by EstimatorManagerBase::accumulate(), QMCHamiltonian::addObservables(), MomentumEstimator::evaluate(), SpeciesKineticEnergy::evaluate(), DensityEstimator::evaluate(), SkEstimator::evaluate(), EnergyDensityEstimator::evaluate(), SkAllEstimator::evaluate(), PairCorrEstimator::evaluate(), StaticStructureFactor::evaluate(), SelfHealingOverlapLegacy::evaluate(), SpinDensity::evaluate(), LatticeDeviationEstimator::evaluate(), DensityMatrices1B::evaluate_loop(), DensityMatrices1B::evaluate_matrix(), QMCHamiltonian::makeClone(), ParticleSet::ParticleSet(), ParticleSet::resetCollectables(), VMC::run(), RMC::run(), DMC::run(), CSVMC::run(), qmcplusplus::TEST_CASE(), EnergyDensityEstimator::write_Collectables(), and EnergyDensityEstimator::write_nonzero_domains().

coordinates_

std::unique_ptr<DynamicCoordinates> coordinates_

protected

internal representation of R. It can be an SoA copy of R

Definition at line 648 of file ParticleSet.h.

Referenced by ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::clear(), ParticleSet::createResource(), ParticleSet::createSK(), ParticleSet::donePbyP(), ParticleSet::getCoordinates(), ParticleSet::loadWalker(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_computeNewPosDistTables(), ParticleSet::resize(), ParticleSet::update(), and VirtualParticleSet::VirtualParticleSet().

current_step

int current_step

current MC step

Definition at line 134 of file ParticleSet.h.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), QMCHamiltonian::auxHevaluate(), QMCHamiltonian::rejectedMove(), and QMCUpdateBase::set_step().

Density_G

std::vector<ComplexType> Density_G

Definition at line 98 of file ParticleSet.h.

Referenced by HamiltonianFactory::addMPCPotential(), EinsplineSetBuilder::BroadcastOrbitalInfo(), MPC::init_gvecs(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

Density_r

Array<RealType, OHMMS_DIM> Density_r

Definition at line 99 of file ParticleSet.h.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

DensityReducedGvecs

std::vector<TinyVector<int, OHMMS_DIM> > DensityReducedGvecs

Particle density in G-space for MPC interaction.

Definition at line 97 of file ParticleSet.h.

Referenced by EinsplineSetBuilder::BroadcastOrbitalInfo(), MPC::init_gvecs(), and EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

direction

Index_t direction

the direction reptile traveling

Definition at line 94 of file ParticleSet.h.

distTableDescriptions

std::vector<std::string> distTableDescriptions

protected

Descriptions from distance table creation. Same order as DistTables.

Definition at line 633 of file ParticleSet.h.

Referenced by ParticleSet::addTable(), and ParticleSet::print().

DistTables

std::vector<std::unique_ptr<DistanceTable> > DistTables

protected

distance tables that need to be updated by moving this ParticleSet

Definition at line 630 of file ParticleSet.h.

Referenced by ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::addTable(), ParticleSet::computeNewPosDistTables(), ParticleSet::createResource(), ParticleSet::donePbyP(), ParticleSet::getDistTable(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ParticleSet::getNumDistTables(), ParticleSet::loadWalker(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), ParticleSet::makeVirtualMoves(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_computeNewPosDistTables(), ParticleSet::mw_donePbyP(), ParticleSet::ParticleSet(), ParticleSet::rejectMoveForwardMode(), WaveFunctionTester::runRatioV(), and ParticleSet::update().

G

ParticleGradient G

gradients of the particles

Definition at line 83 of file ParticleSet.h.

Referenced by DMCUpdateAllWithRejection::advanceWalker(), VMCUpdateAll::advanceWalker(), CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), ParticleSet::applyBC(), WaveFunctionTester::checkGradientAtConfiguration(), ParticleSet::clear(), ParticleSet::convert(), ParticleSet::convert2Unit(), QMCCostFunction::correlatedSampling(), ParticleSet::createAttributeList(), SpeciesKineticEnergy::evaluate(), BareKineticEnergy::evaluate(), ACForce::evaluate(), L2Potential::evaluate(), BareKineticEnergy::evaluate_orig(), BareKineticEnergy::evaluate_sp(), TrialWaveFunction::evaluateDeltaLog(), TrialWaveFunction::evaluateDeltaLogSetup(), DiracDeterminantWithBackflow::evaluateDerivatives(), RotatedSPOs::evaluateDerivatives(), MultiSlaterDetTableMethod::evaluateDerivatives(), kSpaceJastrow::evaluateDerivatives(), J1Spin< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivatives(), J1OrbitalSoA< FT >::evaluateDerivatives(), CountingGaussianRegion::evaluateDerivatives(), CountingJastrow< RegionType >::evaluateDerivatives(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), TrialWaveFunction::evaluateGL(), StressPBC::evaluateKineticSymTensor(), TrialWaveFunction::evaluateLog(), BareKineticEnergy::evaluateWithIonDerivs(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), ParticleSet::loadWalker(), ParticleSet::ParticleSet(), LatticeGaussianProduct::registerData(), DiracDeterminantWithBackflow::registerData(), kSpaceJastrow::registerData(), CountingJastrow< RegionType >::registerData(), ParticleSet::resize(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), WaveFunctionTester::runZeroVarianceTest(), ParticleSet::saveWalker(), qmcplusplus::TEST_CASE(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LiH_msd(), AGPDeterminant::updateBuffer(), LatticeGaussianProduct::updateBuffer(), ExampleHeComponent::updateBuffer(), LinearOrbital::updateBuffer(), DiracDeterminantWithBackflow::updateBuffer(), DiracDeterminant< DU_TYPE >::updateBuffer(), DiracDeterminantBatched< PL, VT, FPVT >::updateBuffer(), MultiSlaterDetTableMethod::updateBuffer(), kSpaceJastrow::updateBuffer(), TwoBodyJastrow< FT >::updateBuffer(), TrialWaveFunction::updateBuffer(), CountingJastrow< RegionType >::updateBuffer(), J1OrbitalSoA< FT >::updateBuffer(), J1Spin< FT >::updateBuffer(), JeeIOrbitalSoA< FT >::updateBuffer(), and CSUpdateBase::updateCSWalkers().

group_offsets_

std::shared_ptr<Vector<int, OMPallocator<int> > > group_offsets_

protected

array to handle a group of distinct particles per species

Definition at line 645 of file ParticleSet.h.

Referenced by ParticleSet::create(), ParticleSet::first(), ParticleSet::get_group_offsets(), ParticleSet::groups(), ParticleSet::groupsize(), ParticleSet::last(), and ParticleSet::print().

GroupID

ParticleIndex GroupID

Species ID.

Definition at line 77 of file ParticleSet.h.

Referenced by JeeIOrbitalSoA< FT >::acceptMove(), L2Potential::add(), LocalECPotential::add(), CoulombPBCAB::add(), SOECPotential::addComponent(), NonLocalECPotential::addComponent(), JeeIOrbitalSoA< FT >::addFunc(), BackflowBuilder::addOneBody(), Backflow_ee< FT >::Backflow_ee(), Backflow_ee_kSpace::Backflow_ee_kSpace(), JeeIOrbitalSoA< FT >::check_complete(), ParticleSet::clear(), TwoBodyJastrow< FT >::computeU(), JeeIOrbitalSoA< FT >::computeU(), TwoBodyJastrow< FT >::computeU3(), JeeIOrbitalSoA< FT >::computeU3(), ParticleSet::create(), ParticleSet::createAttributeList(), QMCGaussianParserBase::createBasisSet(), QMCGaussianParserBase::createBasisSetWithHDF5(), QMCGaussianParserBase::createIonSet(), XMLSaveParticle::createNode(), ParticleSet::createSK(), SpeciesKineticEnergy::evaluate(), PairCorrEstimator::evaluate(), LatticeDeviationEstimator::evaluate(), JeeIOrbitalSoA< FT >::evaluateDerivatives(), TwoBodyJastrow< FT >::evaluateDerivativesWF(), JeeIOrbitalSoA< FT >::evaluateDerivativesWF(), TwoBodyJastrow< FT >::evaluateDerivRatios(), SoaLocalizedBasisSet< COT, ORBT >::evaluateGradSourceVGL(), TwoBodyJastrow< FT >::evaluateHessian(), JeeIOrbitalSoA< FT >::evaluateRatios(), JeeIOrbitalSoA< FT >::evaluateRatiosAlltoOne(), qmcplusplus::generateCuspInfo(), XMLSaveParticle::get(), GaussianFCHKParser::getGeometry(), LCAOHDFParser::getGeometry(), QPParser::getGeometry(), GamesAsciiParser::getGeometry(), DiracParser::getGeometry(), ParticleSet::getGroupID(), ForceChiesaPBCAA::initBreakup(), StressPBC::initBreakup(), CoulombPBCAA::initBreakup(), CoulombPBCAB::initBreakup(), InitMolecularSystem::initMolecule(), kSpaceJastrow::kSpaceJastrow(), RMGParser::parse(), ParticleSet::ParticleSet(), ParticleSet::print(), ParticleSet::randomizeFromSource(), JeeIOrbitalSoA< FT >::ratio(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), ParticleSet::resetGroups(), ParticleSet::resize(), EnergyDensityEstimator::set_ptcl(), ParticleSet::species_from_index(), kSpaceJastrow::StructureFactor(), qmcplusplus::TEST_CASE(), and EinsplineSetBuilder::TileIons().

is_spinor_

bool is_spinor_

protected

true is a dynamic spin calculation

Definition at line 592 of file ParticleSet.h.

Referenced by ParticleSet::isSpinor(), ParticleSet::ParticleSet(), and ParticleSet::setSpinor().

L

ParticleLaplacian L

laplacians of the particles

Definition at line 85 of file ParticleSet.h.

Referenced by CSVMCUpdatePbyP::advanceWalker(), CSVMCUpdateAll::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), WaveFunctionTester::checkGradientAtConfiguration(), ParticleSet::clear(), QMCCostFunction::correlatedSampling(), ParticleSet::createAttributeList(), SpeciesKineticEnergy::evaluate(), BareKineticEnergy::evaluate(), L2Potential::evaluate(), BareKineticEnergy::evaluate_orig(), BareKineticEnergy::evaluate_sp(), TrialWaveFunction::evaluateDeltaLog(), TrialWaveFunction::evaluateDeltaLogSetup(), RotatedSPOs::evaluateDerivatives(), TrialWaveFunction::evaluateGL(), TrialWaveFunction::evaluateLog(), BareKineticEnergy::evaluateWithIonDerivs(), CSUpdateBase::initCSWalkersForPbyP(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), ParticleSet::loadWalker(), ParticleSet::ParticleSet(), LatticeGaussianProduct::registerData(), DiracDeterminantWithBackflow::registerData(), kSpaceJastrow::registerData(), CountingJastrow< RegionType >::registerData(), ParticleSet::resize(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runZeroVarianceTest(), ParticleSet::saveWalker(), qmcplusplus::TEST_CASE(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LiH_msd(), qmcplusplus::testElecCase(), AGPDeterminant::updateBuffer(), LatticeGaussianProduct::updateBuffer(), ExampleHeComponent::updateBuffer(), LinearOrbital::updateBuffer(), DiracDeterminantWithBackflow::updateBuffer(), DiracDeterminant< DU_TYPE >::updateBuffer(), DiracDeterminantBatched< PL, VT, FPVT >::updateBuffer(), MultiSlaterDetTableMethod::updateBuffer(), kSpaceJastrow::updateBuffer(), TwoBodyJastrow< FT >::updateBuffer(), TrialWaveFunction::updateBuffer(), CountingJastrow< RegionType >::updateBuffer(), J1OrbitalSoA< FT >::updateBuffer(), J1Spin< FT >::updateBuffer(), and JeeIOrbitalSoA< FT >::updateBuffer().

map_storage_to_input_

std::vector<int> map_storage_to_input_

protected

Map storage index to the input index.

If not empty, particles were reordered by groups when being loaded from XML input. When other input data are affected by reordering, its builder should query this mapping. map_storage_to_input_[5] = 2 means the index 5(6th) particle in this ParticleSet was read from the index 2(3th) particle in the XML input

Definition at line 611 of file ParticleSet.h.

Referenced by ParticleSet::get_map_storage_to_input(), and ParticleSet::setMapStorageToInput().

Mass

ParticleScalar Mass

mass of each particle

Definition at line 87 of file ParticleSet.h.

Referenced by ParticleSet::clear(), ParticleSet::createAttributeList(), ParticleSet::createSK(), StressPBC::evaluateKineticSymTensor(), MCPopulation::MCPopulation(), ParticleSet::ParticleSet(), ParticleSet::resetGroups(), ParticleSet::resize(), and TrialWaveFunction::setMassTerm().

mw_structure_factor_data_handle_

ResourceHandle<SKMultiWalkerMem> mw_structure_factor_data_handle_

protected

multi walker structure factor data

Definition at line 620 of file ParticleSet.h.

Referenced by ParticleSet::mw_donePbyP().

my_species_

SpeciesSet my_species_

protected

SpeciesSet of particles.

Definition at line 614 of file ParticleSet.h.

Referenced by ParticleSet::createSK(), ParticleSet::getSpeciesSet(), ParticleSet::print(), ParticleSet::resetGroups(), and ParticleSet::species_from_index().

myDistTableMap

std::map<std::string, int> myDistTableMap

protected

map to handle distance tables

myDistTableMap[source-particle-tag]= locator in the distance table myDistTableMap[ObjectTag] === 0

Definition at line 627 of file ParticleSet.h.

Referenced by ParticleSet::addTable().

myTimers

TimerList_t myTimers

protected

Definition at line 635 of file ParticleSet.h.

Referenced by ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::computeNewPosDistTables(), ParticleSet::donePbyP(), ParticleSet::loadWalker(), ParticleSet::mw_accept_rejectMove(), ParticleSet::mw_computeNewPosDistTables(), ParticleSet::mw_donePbyP(), and ParticleSet::update().

myTwist

SingleParticlePos myTwist

protected

Definition at line 637 of file ParticleSet.h.

Referenced by ParticleSet::getTwist(), ParticleSet::ParticleSet(), and ParticleSet::setTwist().

ParentName

std::string ParentName

protected

Definition at line 639 of file ParticleSet.h.

Referenced by ParticleSet::parentName(), and ParticleSet::setName().

PHindex

std::vector<int> PHindex

Definition at line 130 of file ParticleSet.h.

Referenced by ParticleSet::addPropertyHistory(), and MCWalkerConfiguration::resizeWalkerHistories().

Properties

PropertyContainer_t Properties

properties of the current walker

The internal order is identical to PropertyList, which holds the matching names.

Definition at line 119 of file ParticleSet.h.

Referenced by RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), MCPopulation::createWalkers(), ParticleSet::getPropertyBase(), Reptile::getTransProb(), QMCUpdateBase::initWalkersForPbyP(), MCWalkerConfiguration::MCWalkerConfiguration(), MCWalkerConfiguration::resetWalkerProperty(), and Reptile::saveTransProb().

PropertyHistory

std::vector<std::vector<FullPrecRealType> > PropertyHistory

Property history vector.

Definition at line 129 of file ParticleSet.h.

Referenced by ParticleSet::addPropertyHistory(), ParticleSet::ParticleSet(), and MCWalkerConfiguration::resizeWalkerHistories().

PropertyList

PropertySetType PropertyList

name-value map of Walker Properties

PropertyMap is used to keep the name-value mapping of Walker_t::Properties. PropertyList::Values are not necessarily updated during the simulations.

Definition at line 112 of file ParticleSet.h.

Referenced by QMCHamiltonian::addObservables(), ParticleSet::addProperty(), QMCHamiltonian::auxHevaluate(), MCPopulation::createWalkers(), EnergyDensityEstimator::evaluate(), ForwardWalking::evaluate(), Pressure::evaluate(), ParticleSet::initPropertyList(), MCWalkerConfiguration::loadEnsemble(), ParticleSet::ParticleSet(), ForwardWalking::putSpecial(), MCWalkerConfiguration::resetWalkerProperty(), and qmcplusplus::TEST_CASE().

quantum_domain

quantum_domains quantum_domain

quantum_domain of the particles, default = classical

Definition at line 73 of file ParticleSet.h.

Referenced by ParticleSet::is_classical(), ParticleSet::is_quantum(), ParticleSet::ParticleSet(), ParticleSet::quantumDomainValid(), ParticleSet::set_quantum(), and ParticleSet::setQuantumDomain().

R

ParticlePos R

Position.

Definition at line 79 of file ParticleSet.h.

Referenced by BackflowTransformation::acceptMove(), ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::activeR(), QMCDriver::addWalkers(), SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), CSVMCUpdateAll::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), CSVMCUpdateAllWithDrift::advanceWalker(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), ParticleSet::applyBC(), EinsplineSetBuilder::BroadcastOrbitalInfo(), WaveFunctionTester::checkGradientAtConfiguration(), WaveFunctionTester::checkGradients(), ParticleSet::clear(), SimpleFixedNodeBranch::collect(), WaveFunctionTester::computeNumericalGrad(), StructFact::computeRhok(), ParticleSet::convert(), ParticleSet::convert2Cart(), BackflowTransformation::copyFromBuffer(), kSpaceJastrow::copyFromBuffer(), CoulombPBCAA::CoulombPBCAA(), qmcplusplus::create_C_pbc_particlesets(), ParticleSet::createAttributeList(), CountingJastrowBuilder::createCJ(), QMCGaussianParserBase::createIonSet(), XMLSaveParticle::createNode(), ParticleSet::createSK(), MCWalkerConfiguration::createWalkers(), MCPopulation::createWalkers(), qmcplusplus::doSOECPotentialTest(), kSpaceJastrow::evalGrad(), JeeIOrbitalSoA< FT >::evalGradSource(), MPC::evalLR(), MomentumEstimator::evaluate(), DensityEstimator::evaluate(), EnergyDensityEstimator::evaluate(), GridExternalPotential::evaluate(), SpinDensity::evaluate(), HarmonicExternalPotential::evaluate(), SoaDistanceTableAB< T, D, SC >::evaluate(), SoaDistanceTableAA< T, D, SC >::evaluate(), SoaDistanceTableAAOMPTarget< T, D, SC >::evaluate(), SoaDistanceTableABOMPTarget< T, D, SC >::evaluate(), BackflowTransformation::evaluate(), OrbitalImages::evaluate(), Backflow_eI< FT >::evaluate(), CountingGaussianRegion::evaluate(), Backflow_ee< FT >::evaluate(), DensityMatrices1B::evaluate_check(), DensityMatrices1B::evaluate_loop(), SHOSet::evaluate_notranspose(), CountingGaussian::evaluate_print(), GridExternalPotential::evaluate_sp(), HarmonicExternalPotential::evaluate_sp(), kSpaceJastrow::evaluateDerivatives(), BackflowTransformation::evaluateDerivatives(), CountingGaussianRegion::evaluateDerivatives(), HybridRepCplx< SPLINEBASE >::evaluateDetRatios(), QMCHamiltonian::evaluateElecGrad(), LinearOrbital::evaluateLog(), kSpaceJastrow::evaluateLog(), BackflowTransformation::evaluatePbyP(), BackflowTransformation::evaluatePbyPAll(), BackflowTransformation::evaluatePbyPWithGrad(), kSpaceJastrow::evaluateRatiosAlltoOne(), SOECPComponent::evaluateValueAndDerivatives(), NonLocalECPComponent::evaluateValueAndDerivatives(), HybridRepCenterOrbitals< SPLINEBASE::DataType >::evaluateValuesR2R(), Backflow_eI< FT >::evaluateWithDerivatives(), Backflow_ee< FT >::evaluateWithDerivatives(), QMCMain::executeCMCSection(), FiniteDifference::finiteDifferencePoints(), DensityMatrices1B::generate_particle_basis(), XMLSaveParticle::get(), qmcplusplus::get_two_species_particleset(), GaussianFCHKParser::getGeometry(), LCAOHDFParser::getGeometry(), QPParser::getGeometry(), GamesAsciiParser::getGeometry(), DiracParser::getGeometry(), MCWalkerConfiguration::getParticleNum(), InitMolecularSystem::initAtom(), CSUpdateBase::initCSWalkers(), CSUpdateBase::initCSWalkersForPbyP(), InitMolecularSystem::initMolecule(), SimpleFixedNodeBranch::initReptile(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), RMCUpdatePbyPWithDrift::initWalkersForPbyP(), QMCUpdateBase::initWalkersForPbyP(), InitMolecularSystem::initWithVolume(), DensityMatrices1B::integrate(), kSpaceJastrow::kSpaceJastrow(), ParticleSet::loadWalker(), ParticleSet::makeMove(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), ParticleSet::makeMoveAndCheck(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), SoaDistanceTableAB< T, D, SC >::move(), SoaDistanceTableAA< T, D, SC >::move(), SoaDistanceTableAAOMPTarget< T, D, SC >::move(), SoaDistanceTableABOMPTarget< T, D, SC >::move(), ParticleSet::mw_accept_rejectMove(), VirtualParticleSet::mw_makeMoves(), VirtualParticleSet::mw_makeMovesWithSpin(), RMGParser::parse(), ParticleSet::ParticleSet(), OneMolecularOrbital::phi(), OneMolecularOrbital::phi_vgl(), ParticleSet::print(), WaveFunctionTester::printEloc(), ReferencePoints::put(), EnergyDensityEstimator::put(), ParticleSet::randomizeFromSource(), DiracDeterminantWithBackflow::ratio(), kSpaceJastrow::ratio(), DiracDeterminantWithBackflow::ratioGrad(), kSpaceJastrow::ratioGrad(), EinsplineSetBuilder::ReadOrbitalInfo_ESHDF(), XMLParticleParser::readXML(), BackflowTransformation::registerData(), MCWalkerConfiguration::resize(), ParticleSet::resize(), WaveFunctionTester::runBasicTest(), WaveFunctionTester::runCloneTest(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runNodePlot(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioV(), WaveFunctionTester::runZeroVarianceTest(), ParticleSet::saveWalker(), SPOSetScanner::scan_path(), EnergyDensityEstimator::set_ptcl(), qmcplusplus::setup_He_wavefunction(), SpaceGridEnv< VALID >::SpaceGridEnv(), kSpaceJastrow::StructureFactor(), SpinDensity::test(), qmcplusplus::TEST_CASE(), qmcplusplus::test_CoulombPBCAA_3p(), qmcplusplus::test_diamond_2x1x1_xml_input(), qmcplusplus::test_DiracDeterminant_first(), qmcplusplus::test_DiracDeterminantBatched_first(), qmcplusplus::test_EtOH_mw(), SpinDensity::test_evaluate(), qmcplusplus::test_He_mw(), qmcplusplus::test_He_sto3g_xml_input(), qmcplusplus::test_J1_spline(), qmcplusplus::test_J3_polynomial3D(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), qmcplusplus::test_LCAO_DiamondC_2x1x1_real(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), qmcplusplus::test_LiH_msd(), qmcplusplus::test_LiH_msd_xml_input(), qmcplusplus::test_LiH_msd_xml_input_with_positron(), BackflowTransformation::testDeriv(), qmcplusplus::testElecCase(), DiracDeterminantWithBackflow::testGG(), DiracDeterminantWithBackflow::testGGG(), DiracDeterminantWithBackflow::testL(), BackflowTransformation::testPbyP(), qmcplusplus::testTrialWaveFunction_diamondC_2x1x1(), EinsplineSetBuilder::TileIons(), BackflowTransformation::transformOnly(), ParticleSet::update(), DensityMatrices1B::update_basis(), DensityMatrices1B::update_basis_d012(), BackflowTransformation::updateBuffer(), VirtualParticleSet::VirtualParticleSet(), and OrbitalImages::write_orbital_xsf().

same_mass_

bool same_mass_

protected

true if the particles have the same mass

Definition at line 590 of file ParticleSet.h.

Referenced by ParticleSet::isSameMass(), and ParticleSet::resetGroups().

simulation_cell_

const SimulationCell& simulation_cell_

protected

reference to global simulation cell

Definition at line 587 of file ParticleSet.h.

Referenced by ParticleSet::createSK(), ParticleSet::getLattice(), ParticleSet::getLRBox(), ParticleSet::getPrimitiveLattice(), ParticleSet::getSimulationCell(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), and ParticleSet::makeMoveAndCheck().

spins

ParticleScalar spins

internal spin variables for dynamical spin calculations

Definition at line 81 of file ParticleSet.h.

Referenced by ParticleSet::acceptMove(), ParticleSet::acceptMoveForwardMode(), ParticleSet::activeSpin(), SOVMCUpdateAll::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), ParticleSet::clear(), ParticleSet::createAttributeList(), MCWalkerConfiguration::createWalkers(), MCPopulation::createWalkers(), qmcplusplus::doSOECPotentialTest(), SOECPComponent::evaluateOne(), SOECPComponent::evaluateOneExactSpinIntegration(), SOECPComponent::evaluateValueAndDerivatives(), QMCUpdateBase::initWalkersForPbyP(), ParticleSet::loadWalker(), ParticleSet::makeMove(), ParticleSet::makeMoveAndCheck(), VirtualParticleSet::makeMoves(), VirtualParticleSet::makeMovesWithSpin(), SOECPComponent::mw_evaluateOne(), VirtualParticleSet::mw_makeMoves(), VirtualParticleSet::mw_makeMovesWithSpin(), ParticleSet::mw_makeSpinMove(), ParticleSet::ParticleSet(), InitMolecularSystem::put(), XMLParticleParser::readXML(), MCWalkerConfiguration::resize(), ParticleSet::resize(), ParticleSet::saveWalker(), qmcplusplus::TEST_CASE(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), and VirtualParticleSet::VirtualParticleSet().

structure_factor_

std::unique_ptr<StructFact> structure_factor_

protected

Structure factor.

Definition at line 617 of file ParticleSet.h.

Referenced by ParticleSet::createResource(), ParticleSet::createSK(), ParticleSet::donePbyP(), ParticleSet::getPerParticleSKState(), ParticleSet::getSK(), ParticleSet::hasSK(), ParticleSet::makeMoveAllParticles(), ParticleSet::makeMoveAllParticlesWithDrift(), ParticleSet::mw_donePbyP(), ParticleSet::mw_update(), ParticleSet::ParticleSet(), ParticleSet::turnOnPerParticleSK(), and ParticleSet::update().

TotalNum

size_t TotalNum

protected

total number of particles

Definition at line 642 of file ParticleSet.h.

Referenced by ParticleSet::applyBC(), ParticleSet::clear(), ParticleSet::create(), MCWalkerConfiguration::createWalkers(), ParticleSet::getGroupID(), VirtualParticleSet::getTotalNum(), ParticleSet::getTotalNum(), MCWalkerConfiguration::loadEnsemble(), ParticleSet::print(), MCWalkerConfiguration::resize(), ParticleSet::resize(), and VirtualParticleSet::VirtualParticleSet().

VHXC_G

std::vector<ComplexType> VHXC_G[2]

Definition at line 103 of file ParticleSet.h.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

VHXC_r

Array<RealType, OHMMS_DIM> VHXC_r[2]

Definition at line 104 of file ParticleSet.h.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

VHXCReducedGvecs

std::vector<TinyVector<int, OHMMS_DIM> > VHXCReducedGvecs

DFT potential.

Definition at line 102 of file ParticleSet.h.

Referenced by EinsplineSetBuilder::ReadOrbitalInfo_ESHDF().

Z

ParticleScalar Z

charge of each particle

Definition at line 89 of file ParticleSet.h.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), ParticleSet::clear(), ParticleSet::createAttributeList(), StressPBC::evalConsts_AA(), BareForce::evaluate(), ForceCeperley::evaluate(), CoulombPotential< T >::evaluate(), ForceCeperley::evaluate_IonIon(), StressPBC::evaluateSR_AA(), ParticleSet::ParticleSet(), ParticleSet::resetGroups(), and ParticleSet::resize().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/ParticleSet.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/ParticleSet.BC.cpp
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Particle/ParticleSet.cpp