Inheritance diagram for CoulombPotential< T >:

Collaboration diagram for CoulombPotential< T >:

Public Member Functions
	CoulombPotential (ParticleSet &s, bool active, bool computeForces, bool copy=false)
	constructor for AA More...

	CoulombPotential (ParticleSet &s, ParticleSet &t, bool active, bool copy=false)
	constructor for AB More...

std::string	getClassName () const override
	return class name More...

void	contributeParticleQuantities () override

void	checkoutParticleQuantities (TraceManager &tm) override

void	deleteParticleQuantities () override

void	addObservables (PropertySetType &plist, BufferType &collectables) override
	named values to the property list Default implementaton uses addValue(plist_) More...

T	evaluateAA (const DistanceTableAA &d, const ParticleScalar *restrict Z)
	evaluate AA-type interactions More...

void	evaluateAAForces (const DistanceTableAA &d, const ParticleScalar *restrict Z)
	evaluate AA-type forces More...

T	evaluateAB (const DistanceTableAB &d, const ParticleScalar restrict Za, const ParticleScalar restrict Zb)
	JNKIM: Need to check the precision. More...

T	evaluate_spAA (const DistanceTableAA &d, const ParticleScalar *restrict Z)
	evaluate AA-type interactions More...

T	evaluate_spAB (const DistanceTableAB &d, const ParticleScalar restrict Za, const ParticleScalar restrict Zb)

void	resetTargetParticleSet (ParticleSet &P) override
	Reset the data with the target ParticleSet. More...

	~CoulombPotential () override

void	updateSource (ParticleSet &s) override
	Update data associated with a particleset. More...

Return_t	evaluate (ParticleSet &P) override
	Evaluate the local energy contribution of this component. More...

Return_t	evaluateWithIonDerivs (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_terms, ParticleSet::ParticlePos &pulay_terms) override
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

bool	put (xmlNodePtr cur) override
	Read the input parameter. More...

bool	get (std::ostream &os) const override
	write about the class More...

void	setObservables (PropertySetType &plist) override
	Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_. More...

void	setParticlePropertyList (PropertySetType &plist, int offset) override

std::unique_ptr< OperatorBase >	makeClone (ParticleSet &qp, TrialWaveFunction &psi) override

Public Member Functions inherited from OperatorBase
	OperatorBase ()
	Construct a new Operator Base object Default and unique empty constructor. More...

virtual	~OperatorBase ()=default

virtual bool	dependsOnWaveFunction () const
	return true if this operator depends on a wavefunction More...

std::bitset< 8 > &	getUpdateMode () noexcept
	get update_mode_ reference More...

Return_t	getValue () const noexcept
	get a copy of value_ More...

std::string	getName () const noexcept
	getter a copy of my_name_, rvalue small string optimization More...

void	setName (const std::string name) noexcept
	Set my_name member, uses small string optimization (pass by value) More...

TraceRequest &	getRequest () noexcept
	Get request_ member. More...

virtual void	registerObservables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const
	add to observable descriptor for hdf5 The default implementation is to register a scalar for this->value_ More...

virtual void	registerCollectables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const

virtual void	setHistories (Walker_t &ThisWalker)

virtual Return_t	evaluateDeterministic (ParticleSet &P)
	Evaluate the local energy contribution of this component, deterministically based on current state. More...

virtual void	mw_evaluate (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticle (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual void	mw_evaluateWithParameterDerivatives (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< ParticleSet > &p_list, const opt_variables_type &optvars, const RecordArray< ValueType > &dlogpsi, RecordArray< ValueType > &dhpsioverpsi) const
	TODO: add docs. More...

virtual Return_t	rejectedMove (ParticleSet &P)
	TODO: add docs. More...

virtual Return_t	evaluateWithToperator (ParticleSet &P)
	Evaluate the local energy contribution of this component with Toperators updated if requested. More...

virtual void	mw_evaluateWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticleWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual Return_t	evaluateValueAndDerivatives (ParticleSet &P, const opt_variables_type &optvars, const Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)
	Evaluate value and derivatives wrt the optimizables. More...

virtual Return_t	evaluateWithIonDerivsDeterministic (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term)
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

virtual void	evaluateOneBodyOpMatrix (ParticleSet &P, const TWFFastDerivWrapper &psi, std::vector< ValueMatrix > &B)
	Evaluate "B" matrix for observable. More...

virtual void	evaluateOneBodyOpMatrixForceDeriv (ParticleSet &P, ParticleSet &source, const TWFFastDerivWrapper &psi, const int iat, std::vector< std::vector< ValueMatrix >> &Bforce)
	Evaluate "dB/dR" matrices for observable. More...

virtual Return_t	getEnsembleAverage ()
	Return an average value by collective operation. More...

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

virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Acquire a shared resource from a collection. More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Return a shared resource to a collection. More...

virtual void	setRandomGenerator (RandomBase< FullPrecRealType > *rng)
	Set the Random Generator object TODO: add docs. More...

virtual void	add2Hamiltonian (ParticleSet &qp, TrialWaveFunction &psi, QMCHamiltonian &targetH)
	TODO: add docs. More...

virtual void	getRequiredTraces (TraceManager &tm)
	TODO: add docs. More...

virtual void	informOfPerParticleListener ()

bool	isClassical () const noexcept

bool	isQuantum () const noexcept

bool	isClassicalClassical () const noexcept

bool	isQuantumClassical () const noexcept

bool	isQuantumQuantum () const noexcept

bool	getMode (const int i) const noexcept
	Return the mode i. More...

bool	isNonLocal () const noexcept
	TODO: add docs. More...

bool	hasListener () const noexcept

void	contributeTraceQuantities ()
	Make trace quantities available. More...

void	checkoutTraceQuantities (TraceManager &tm)
	Checkout trace arrays Derived classes must guard individual checkouts using request info. More...

void	collectScalarTraces ()
	Collect scalar trace data. More...

void	deleteTraceQuantities ()
	delete trace arrays More...

Public Member Functions inherited from ForceBase
Real	g (Real r)

void	initVarReduction (Real rcut, int m, int numFuncs)

	ForceBase (ParticleSet &ions, ParticleSet &elns)

virtual	~ForceBase ()

void	registerObservablesF (std::vector< ObservableHelper > &h5list, hdf_archive &file) const

void	addObservablesF (QMCTraits::PropertySetType &plist)

void	addObservablesStress (QMCTraits::PropertySetType &plist)

void	setObservablesF (QMCTraits::PropertySetType &plist)

void	setObservablesStress (QMCTraits::PropertySetType &plist)

void	setParticleSetF (QMCTraits::PropertySetType &plist, int offset)

void	setParticleSetStress (QMCTraits::PropertySetType &plist, int offset)

bool	getAddIonIon () const noexcept

void	setAddIonIon (bool val) noexcept

const ParticleSet::ParticlePos &	getForces () const noexcept

void	setForces (const ParticleSet::ParticlePos &forces)

void	setForces (Real val)

const ParticleSet::ParticlePos &	getForcesIonIon () const noexcept

void	setForcesIonIon (const ParticleSet::ParticlePos &forces_ion_ion)

const SymTensor< Real, OHMMS_DIM > &	getStressIonIon () const noexcept

const SymTensor< Real, OHMMS_DIM > &	getStressEE () const noexcept

const SymTensor< Real, OHMMS_DIM > &	getStressEI () const noexcept

const SymTensor< Real, OHMMS_DIM > &	getStressKin () const noexcept

const SymTensor< Real, OHMMS_DIM > &	getStress () const noexcept

Public Attributes
ParticleSet &	Pa
	source particle set More...

ParticleSet &	Pb
	target particle set More...

const int	myTableIndex
	distance table index More...

const bool	is_AA
	true if the table is AA More...

bool	is_active
	true, if CoulombAA for quantum particleset More...

int	nCenters
	number of centers More...

Array< TraceReal, 1 > *	Va_sample
	single particle trace samples More...

Array< TraceReal, 1 > *	Vb_sample

bool	ComputeForces
	Flag for whether to compute forces or not. More...

Additional Inherited Members
Public Types inherited from OperatorBase
enum	EnergyDomains { KINETIC = 0, POTENTIAL, NO_ENERGY_DOMAIN }
	enum to denote energy domain of operators More...

enum	QuantumDomains { NO_QUANTUM_DOMAIN = 0, CLASSICAL, QUANTUM, CLASSICAL_CLASSICAL, QUANTUM_CLASSICAL, QUANTUM_QUANTUM }

enum	{ PRIMARY = 0, OPTIMIZABLE = 1, RATIOUPDATE = 2, PHYSICAL = 3, COLLECTABLE = 4, NONLOCAL = 5 }
	enum for update_mode More...

using	Return_t = FullPrecRealType
	type of return value of evaluate More...

using	ValueMatrix = SPOSet::ValueMatrix
	For fast derivative evaluation. More...

using	GradMatrix = SPOSet::GradMatrix

using	BufferType = ParticleSet::Buffer_t
	typedef for the serialized buffer More...

using	Walker_t = ParticleSet::Walker_t
	typedef for the walker More...

using	ParticleScalar = ParticleSet::Scalar_t
	typedef for the ParticleScalar More...

using	SPOMap = SPOSet::SPOMap
	typedef for SPOMap 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 ForceBase
using	Real = QMCTraits::RealType
	cheat, need to use virtual inheriance to clean up More...

Protected Member Functions inherited from OperatorBase
virtual void	contributeScalarQuantities ()

virtual void	checkoutScalarQuantities (TraceManager &tm)

virtual void	collectScalarQuantities ()

virtual void	deleteScalarQuantities ()

virtual void	setComputeForces (bool compute)

void	setEnergyDomain (EnergyDomains edomain)
	Set the Energy Domain. More...

void	setQuantumDomain (QuantumDomains qdomain)
	set quantum domain More...

void	oneBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for one-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for two-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P1, const ParticleSet &P2)
	set quantum domain for two-body operator More...

void	addValue (PropertySetType &plist)
	named values to the property list More...

Protected Attributes inherited from OperatorBase
std::bitset< 8 >	update_mode_
	set the current update mode More...

Return_t	value_
	current value More...

std::string	name_
	name of this object More...

TraceRequest	request_
	whether traces are being collected More...

int	my_index_
	starting index of this object More...

Return_t	new_value_
	a new value for a proposed move More...

Walker_t *	t_walker_
	reference to the current walker More...

bool	streaming_particles_

bool	have_required_traces_

Protected Attributes inherited from ForceBase
int	first_force_index_

int	n_nuc_

int	n_el_

int	tries_

bool	first_time_

bool	add_ion_ion_
	Determines if ion-ion force will be added to electron-ion force in derived force estimators. If false, forces_ion_ion_=0.0. More...

ParticleSet &	ions_

ParticleSet::ParticlePos	forces_

ParticleSet::ParticlePos	forces_ion_ion_

SymTensor< Real, OHMMS_DIM >	stress_ion_ion_

SymTensor< Real, OHMMS_DIM >	stress_ee_

SymTensor< Real, OHMMS_DIM >	stress_ei_

SymTensor< Real, OHMMS_DIM >	stress_kin_

SymTensor< Real, OHMMS_DIM >	stress_

std::string	prefix_

std::string	pair_name_

Real	rcut_

int	m_

std::vector< Real >	ck_

Detailed Description

template<typename T>
struct qmcplusplus::CoulombPotential< T >

CoulombPotential.

Template Parameters

T	type of the elementary data

Hamiltonian operator for the Coulomb interaction for both AA and AB type for open systems.

Definition at line 37 of file CoulombPotential.h.

Constructor & Destructor Documentation

◆ CoulombPotential() [1/2]

CoulombPotential	(	ParticleSet &	s,
		bool	active,
		bool	computeForces,
		bool	copy = `false`
	)

inline

constructor for AA

Parameters

s	source particleset
active	if true, new Value is computed whenver evaluate is used.
computeForces	if true, computes forces between inactive species

Definition at line 65 of file CoulombPotential.h.

References CoulombPotential< T >::ComputeForces, copy(), CoulombPotential< T >::evaluateAA(), CoulombPotential< T >::evaluateAAForces(), CoulombPotential< T >::is_active, CoulombPotential< T >::myTableIndex, CoulombPotential< T >::nCenters, OperatorBase::POTENTIAL, ForceBase::prefix_, qmcplusplus::Units::time::s, OperatorBase::setEnergyDomain(), OperatorBase::twoBodyQuantumDomain(), and OperatorBase::value_.

       : ForceBase(s, s),
         Pa(s),
         Pb(s),
         myTableIndex(s.addTable(s, DTModes::NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP)),
         is_AA(true),
         is_active(active),
         ComputeForces(computeForces)
   {
     setEnergyDomain(POTENTIAL);
     twoBodyQuantumDomain(s, s);
     nCenters = s.getTotalNum();
     prefix_   = "F_AA";
 
     if (!is_active) //precompute the value
     {
       if (!copy)
         s.update();
       value_ = evaluateAA(s.getDistTableAA(myTableIndex), s.Z.first_address());
       if (ComputeForces)
         evaluateAAForces(s.getDistTableAA(myTableIndex), s.Z.first_address());
     }
   }

◆ CoulombPotential() [2/2]

CoulombPotential	(	ParticleSet &	s,
		ParticleSet &	t,
		bool	active,
		bool	copy = `false`
	)

inline

constructor for AB

Parameters

s	source particleset
t	target particleset
active	if true, new Value is computed whenver evaluate is used.
ComputeForces	is not implemented for AB

Definition at line 95 of file CoulombPotential.h.

References CoulombPotential< T >::nCenters, OperatorBase::POTENTIAL, qmcplusplus::Units::time::s, OperatorBase::setEnergyDomain(), and OperatorBase::twoBodyQuantumDomain().

       : ForceBase(s, t),
         Pa(s),
         Pb(t),
         myTableIndex(t.addTable(s)),
         is_AA(false),
         is_active(active),
         ComputeForces(false)
   {
     setEnergyDomain(POTENTIAL);
     twoBodyQuantumDomain(s, t);
     nCenters = s.getTotalNum();
   }

◆ ~CoulombPotential()

~CoulombPotential ( )

inlineoverride

Definition at line 321 of file CoulombPotential.h.

321 {}

Member Function Documentation

◆ addObservables()

void addObservables	(	PropertySetType &	plist,
		BufferType &	collectables
	)

inlineoverridevirtual

named values to the property list Default implementaton uses addValue(plist_)

Parameters

plist	RecordNameProperty
collectables	Observables that are accumulated by evaluate

Reimplemented from OperatorBase.

Definition at line 140 of file CoulombPotential.h.

References ForceBase::addObservablesF(), OperatorBase::addValue(), and CoulombPotential< T >::ComputeForces.

   {
     addValue(plist);
     if (ComputeForces)
       addObservablesF(plist);
   }

◆ checkoutParticleQuantities()

void checkoutParticleQuantities ( TraceManager & tm )

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 114 of file CoulombPotential.h.

References TraceManager::checkout_real(), CoulombPotential< T >::evaluate_spAA(), ParticleSet::getDistTableAA(), CoulombPotential< T >::is_AA, CoulombPotential< T >::is_active, CoulombPotential< T >::myTableIndex, OperatorBase::name_, CoulombPotential< T >::Pa, CoulombPotential< T >::Pb, OperatorBase::request_, TraceRequest::streaming_array(), OperatorBase::streaming_particles_, CoulombPotential< T >::Va_sample, CoulombPotential< T >::Vb_sample, and ParticleSet::Z.

   {
     streaming_particles_ = request_.streaming_array(name_);
     if (streaming_particles_)
     {
       Va_sample = tm.checkout_real<1>(name_, Pa);
       if (!is_AA)
       {
         Vb_sample = tm.checkout_real<1>(name_, Pb);
       }
       else if (!is_active)
         evaluate_spAA(Pa.getDistTableAA(myTableIndex), Pa.Z.first_address());
     }
   }

◆ contributeParticleQuantities()

void contributeParticleQuantities ( )

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 112 of file CoulombPotential.h.

References TraceRequest::contribute_array(), OperatorBase::name_, and OperatorBase::request_.

112 { request_.contribute_array(name_); }

qmcplusplus::OperatorBase::request_

TraceRequest request_

whether traces are being collected

Definition: OperatorBase.h:531

qmcplusplus::OperatorBase::name_

std::string name_

name of this object

Definition: OperatorBase.h:527

qmcplusplus::TraceRequest::contribute_array

void contribute_array(const std::string &name, bool default_quantity=false)

Definition: TraceManager.h:198

◆ deleteParticleQuantities()

void deleteParticleQuantities ( )

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 129 of file CoulombPotential.h.

References CoulombPotential< T >::is_AA, OperatorBase::streaming_particles_, CoulombPotential< T >::Va_sample, and CoulombPotential< T >::Vb_sample.

   {
     if (streaming_particles_)
     {
       delete Va_sample;
       if (!is_AA)
         delete Vb_sample;
     }
   }

◆ evaluate()

Return_t evaluate ( ParticleSet & P )

inlineoverridevirtual

Evaluate the local energy contribution of this component.

Parameters

P	input configuration containing N particles

Returns: the value of the Hamiltonian component

Implements OperatorBase.

Definition at line 331 of file CoulombPotential.h.

References CoulombPotential< T >::evaluateAA(), CoulombPotential< T >::evaluateAB(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), CoulombPotential< T >::is_AA, CoulombPotential< T >::is_active, CoulombPotential< T >::myTableIndex, CoulombPotential< T >::Pa, OperatorBase::value_, and ParticleSet::Z.

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

   {
     if (is_active)
     {
       if (is_AA)
         value_ = evaluateAA(P.getDistTableAA(myTableIndex), P.Z.first_address());
       else
         value_ = evaluateAB(P.getDistTableAB(myTableIndex), Pa.Z.first_address(), P.Z.first_address());
     }
     return value_;
   }

◆ evaluate_spAA()

T evaluate_spAA	(	const DistanceTableAA &	d,
		const ParticleScalar *restrict	Z
	)

inline

evaluate AA-type interactions

Definition at line 212 of file CoulombPotential.h.

References qmcplusplus::abs(), APP_ABORT, qmcplusplus::app_log(), CoulombPotential< T >::evaluateAA(), DistanceTableAA::getDistRow(), CoulombPotential< T >::nCenters, OperatorBase::streaming_particles_, Array< T, D, ALLOC >::sum(), TraceManager::trace_tol, and CoulombPotential< T >::Va_sample.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), and CoulombPotential< T >::evaluateAA().

   {
     T res = 0.0;
     T pairpot;
     Array<RealType, 1>& Va_samp = *Va_sample;
     Va_samp                     = 0.0;
     for (size_t iat = 1; iat < nCenters; ++iat)
     {
       const auto& dist = d.getDistRow(iat);
       T q              = Z[iat];
       for (size_t j = 0; j < iat; ++j)
       {
         pairpot = 0.5 * q * Z[j] / dist[j];
         Va_samp(iat) += pairpot;
         Va_samp(j) += pairpot;
         res += pairpot;
       }
     }
     res *= 2.0;
 #if defined(TRACE_CHECK)
     auto sptmp           = streaming_particles_;
     streaming_particles_ = false;
     T Vnow               = res;
     T Vsum               = Va_samp.sum();
     T Vorig              = evaluateAA(d, Z);
     if (std::abs(Vorig - Vnow) > TraceManager::trace_tol)
     {
       app_log() << "versiontest: CoulombPotential::evaluateAA()" << std::endl;
       app_log() << "versiontest:   orig:" << Vorig << std::endl;
       app_log() << "versiontest:    mod:" << Vnow << std::endl;
       APP_ABORT("Trace check failed");
     }
     if (std::abs(Vsum - Vnow) > TraceManager::trace_tol)
     {
       app_log() << "accumtest: CoulombPotential::evaluateAA()" << std::endl;
       app_log() << "accumtest:   tot:" << Vnow << std::endl;
       app_log() << "accumtest:   sum:" << Vsum << std::endl;
       APP_ABORT("Trace check failed");
     }
     streaming_particles_ = sptmp;
 #endif
     return res;
   }

◆ evaluate_spAB()

T evaluate_spAB	(	const DistanceTableAB &	d,
		const ParticleScalar *restrict	Za,
		const ParticleScalar *restrict	Zb
	)

inline

Definition at line 257 of file CoulombPotential.h.

References qmcplusplus::abs(), APP_ABORT, qmcplusplus::app_log(), CoulombPotential< T >::evaluateAB(), DistanceTableAB::getDistRow(), CoulombPotential< T >::nCenters, OperatorBase::streaming_particles_, Array< T, D, ALLOC >::sum(), DistanceTable::targets(), TraceManager::trace_tol, CoulombPotential< T >::Va_sample, and CoulombPotential< T >::Vb_sample.

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

   {
     T res = 0.0;
     T pairpot;
     Array<RealType, 1>& Va_samp = *Va_sample;
     Array<RealType, 1>& Vb_samp = *Vb_sample;
     Va_samp                     = 0.0;
     Vb_samp                     = 0.0;
     const size_t nTargets       = d.targets();
     for (size_t b = 0; b < nTargets; ++b)
     {
       const auto& dist = d.getDistRow(b);
       T z              = 0.5 * Zb[b];
       for (size_t a = 0; a < nCenters; ++a)
       {
         pairpot = z * Za[a] / dist[a];
         Va_samp(a) += pairpot;
         Vb_samp(b) += pairpot;
         res += pairpot;
       }
     }
     res *= 2.0;
 
 #if defined(TRACE_CHECK)
     auto sptmp           = streaming_particles_;
     streaming_particles_ = false;
     T Vnow               = res;
     T Vasum              = Va_samp.sum();
     T Vbsum              = Vb_samp.sum();
     T Vsum               = Vasum + Vbsum;
     T Vorig              = evaluateAB(d, Za, Zb);
     if (std::abs(Vorig - Vnow) > TraceManager::trace_tol)
     {
       app_log() << "versiontest: CoulombPotential::evaluateAB()" << std::endl;
       app_log() << "versiontest:   orig:" << Vorig << std::endl;
       app_log() << "versiontest:    mod:" << Vnow << std::endl;
       APP_ABORT("Trace check failed");
     }
     if (std::abs(Vsum - Vnow) > TraceManager::trace_tol)
     {
       app_log() << "accumtest: CoulombPotential::evaluateAB()" << std::endl;
       app_log() << "accumtest:   tot:" << Vnow << std::endl;
       app_log() << "accumtest:   sum:" << Vsum << std::endl;
       APP_ABORT("Trace check failed");
     }
     if (std::abs(Vasum - Vbsum) > TraceManager::trace_tol)
     {
       app_log() << "sharetest: CoulombPotential::evaluateAB()" << std::endl;
       app_log() << "sharetest:   a share:" << Vasum << std::endl;
       app_log() << "sharetest:   b share:" << Vbsum << std::endl;
       APP_ABORT("Trace check failed");
     }
     streaming_particles_ = sptmp;
 #endif
     return res;
   }

◆ evaluateAA()

T evaluateAA	(	const DistanceTableAA &	d,
		const ParticleScalar *restrict	Z
	)

inline

evaluate AA-type interactions

Definition at line 148 of file CoulombPotential.h.

References CoulombPotential< T >::evaluate_spAA(), DistanceTableAA::getDistRow(), CoulombPotential< T >::nCenters, and OperatorBase::streaming_particles_.

Referenced by CoulombPotential< T >::CoulombPotential(), CoulombPotential< T >::evaluate(), CoulombPotential< T >::evaluate_spAA(), and CoulombPotential< T >::updateSource().

   {
     T res = 0.0;
 #if !defined(REMOVE_TRACEMANAGER)
     if (streaming_particles_)
       res = evaluate_spAA(d, Z);
     else
 #endif
       for (size_t iat = 1; iat < nCenters; ++iat)
       {
         const auto& dist = d.getDistRow(iat);
         T q              = Z[iat];
         for (size_t j = 0; j < iat; ++j)
           res += q * Z[j] / dist[j];
       }
     return res;
   }

◆ evaluateAAForces()

void evaluateAAForces	(	const DistanceTableAA &	d,
		const ParticleScalar *restrict	Z
	)

inline

evaluate AA-type forces

Definition at line 168 of file CoulombPotential.h.

References ForceBase::forces_, DistanceTableAA::getDisplRow(), DistanceTableAA::getDistRow(), and CoulombPotential< T >::nCenters.

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

   {
     forces_ = 0.0;
     for (size_t iat = 1; iat < nCenters; ++iat)
     {
       const auto& dist  = d.getDistRow(iat);
       const auto& displ = d.getDisplRow(iat);
       T q               = Z[iat];
       for (size_t j = 0; j < iat; ++j)
       {
         forces_[iat] += -q * Z[j] * displ[j] / (dist[j] * dist[j] * dist[j]);
         forces_[j] -= -q * Z[j] * displ[j] / (dist[j] * dist[j] * dist[j]);
       }
     }
   }

◆ evaluateAB()

T evaluateAB	(	const DistanceTableAB &	d,
		const ParticleScalar *restrict	Za,
		const ParticleScalar *restrict	Zb
	)

inline

JNKIM: Need to check the precision.

Definition at line 186 of file CoulombPotential.h.

References BLAS::czero, qmcplusplus::Units::charge::e, CoulombPotential< T >::evaluate_spAB(), DistanceTableAB::getDistRow(), CoulombPotential< T >::nCenters, OperatorBase::streaming_particles_, and DistanceTable::targets().

Referenced by CoulombPotential< T >::evaluate(), and CoulombPotential< T >::evaluate_spAB().

   {
     constexpr T czero(0);
     T res = czero;
 #if !defined(REMOVE_TRACEMANAGER)
     if (streaming_particles_)
       res = evaluate_spAB(d, Za, Zb);
     else
 #endif
     {
       const size_t nTargets = d.targets();
       for (size_t b = 0; b < nTargets; ++b)
       {
         const auto& dist = d.getDistRow(b);
         T e              = czero;
         for (size_t a = 0; a < nCenters; ++a)
           e += Za[a] / dist[a];
         res += e * Zb[b];
       }
     }
     return res;
   }

◆ evaluateWithIonDerivs()

Return_t evaluateWithIonDerivs	(	ParticleSet &	P,
		ParticleSet &	ions,
		TrialWaveFunction &	psi,
		ParticleSet::ParticlePos &	hf_term,
		ParticleSet::ParticlePos &	pulay_term
	)

inlineoverridevirtual

Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase.

Parameters

P	target particle set (electrons)
ions	source particle set (ions)
psi	Trial wave function
hf_terms	Adds OperatorBase's contribution to Re [(dH)Psi]/Psi
pulay_terms	Adds OperatorBase's contribution to Re [(H-E_L)dPsi]/Psi

Returns: Contribution of OperatorBase to Local Energy.

Reimplemented from OperatorBase.

Definition at line 343 of file CoulombPotential.h.

References CoulombPotential< T >::evaluate(), ForceBase::forces_, CoulombPotential< T >::is_active, and OperatorBase::value_.

   {
     if (is_active)
       value_ = evaluate(P); // No forces for the active
     else
       hf_terms -= forces_;   // No Pulay here
     return value_;
   }

◆ get()

bool get ( std::ostream & os ) const

inlineoverridevirtual

write about the class

Implements OperatorBase.

Definition at line 358 of file CoulombPotential.h.

References OhmmsElementBase::getName(), CoulombPotential< T >::myTableIndex, and CoulombPotential< T >::Pa.

   {
     if (myTableIndex)
       os << "CoulombAB source=" << Pa.getName() << std::endl;
     else
       os << "CoulombAA source/target " << Pa.getName() << std::endl;
     return true;
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 109 of file CoulombPotential.h.

109 { return "CoulombPotential"; }

◆ makeClone()

std::unique_ptr<OperatorBase> makeClone	(	ParticleSet &	qp,
		TrialWaveFunction &	psi
	)

inlineoverridevirtual

Implements OperatorBase.

Definition at line 382 of file CoulombPotential.h.

References CoulombPotential< T >::ComputeForces, CoulombPotential< T >::is_AA, CoulombPotential< T >::is_active, and CoulombPotential< T >::Pa.

   {
     if (is_AA)
     {
       if (is_active)
         return std::make_unique<CoulombPotential>(qp, true, ComputeForces);
       else
         // Ye Luo April 16th, 2015
         // avoid recomputing ion-ion DistanceTable when reusing ParticleSet
         return std::make_unique<CoulombPotential>(Pa, false, ComputeForces, true);
     }
     else
       return std::make_unique<CoulombPotential>(Pa, qp, true);
   }

◆ put()

bool put ( xmlNodePtr cur )

inlineoverridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 356 of file CoulombPotential.h.

356 { return true; }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

inlineoverridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 316 of file CoulombPotential.h.

   {
     //myTableIndex is the same
   }

◆ setObservables()

void setObservables ( PropertySetType & plist )

inlineoverridevirtual

Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_.

Parameters

plist RecordNameProperty

Reimplemented from OperatorBase.

Definition at line 367 of file CoulombPotential.h.

References CoulombPotential< T >::ComputeForces, OperatorBase::setObservables(), and ForceBase::setObservablesF().

   {
     OperatorBase::setObservables(plist);
     if (ComputeForces)
       setObservablesF(plist);
   }

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 374 of file CoulombPotential.h.

References CoulombPotential< T >::ComputeForces, OperatorBase::setParticlePropertyList(), and ForceBase::setParticleSetF().

   {
     OperatorBase::setParticlePropertyList(plist, offset);
     if (ComputeForces)
       setParticleSetF(plist, offset);
   }

◆ updateSource()

void updateSource ( ParticleSet & s )

inlineoverridevirtual

Update data associated with a particleset.

Default implementation does nothing. Only A-A interactions for s needs to implement its own method.

Parameters

s	source particle set

Reimplemented from OperatorBase.

Definition at line 323 of file CoulombPotential.h.

References CoulombPotential< T >::evaluateAA(), CoulombPotential< T >::is_AA, CoulombPotential< T >::myTableIndex, qmcplusplus::Units::time::s, and OperatorBase::value_.

   {
     if (is_AA)
     {
       value_ = evaluateAA(s.getDistTableAA(myTableIndex), s.Z.first_address());
     }
   }

Member Data Documentation

◆ ComputeForces

bool ComputeForces

Flag for whether to compute forces or not.

Definition at line 58 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::addObservables(), CoulombPotential< T >::CoulombPotential(), CoulombPotential< T >::makeClone(), CoulombPotential< T >::setObservables(), and CoulombPotential< T >::setParticlePropertyList().

◆ is_AA

const bool is_AA

true if the table is AA

Definition at line 46 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), CoulombPotential< T >::deleteParticleQuantities(), CoulombPotential< T >::evaluate(), CoulombPotential< T >::makeClone(), and CoulombPotential< T >::updateSource().

◆ is_active

bool is_active

true, if CoulombAA for quantum particleset

Definition at line 48 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), CoulombPotential< T >::CoulombPotential(), CoulombPotential< T >::evaluate(), CoulombPotential< T >::evaluateWithIonDerivs(), and CoulombPotential< T >::makeClone().

◆ myTableIndex

const int myTableIndex

distance table index

Definition at line 44 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), CoulombPotential< T >::CoulombPotential(), CoulombPotential< T >::evaluate(), CoulombPotential< T >::get(), and CoulombPotential< T >::updateSource().

◆ nCenters

int nCenters

number of centers

Definition at line 50 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::CoulombPotential(), CoulombPotential< T >::evaluate_spAA(), CoulombPotential< T >::evaluate_spAB(), CoulombPotential< T >::evaluateAA(), CoulombPotential< T >::evaluateAAForces(), and CoulombPotential< T >::evaluateAB().

◆ Pa

ParticleSet& Pa

source particle set

Definition at line 40 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), CoulombPotential< T >::evaluate(), CoulombPotential< T >::get(), and CoulombPotential< T >::makeClone().

◆ Pb

ParticleSet& Pb

target particle set

Definition at line 42 of file CoulombPotential.h.

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

◆ Va_sample

Array<TraceReal, 1>* Va_sample

single particle trace samples

Definition at line 53 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), CoulombPotential< T >::deleteParticleQuantities(), CoulombPotential< T >::evaluate_spAA(), and CoulombPotential< T >::evaluate_spAB().

◆ Vb_sample

Array<TraceReal, 1>* Vb_sample

Definition at line 54 of file CoulombPotential.h.

Referenced by CoulombPotential< T >::checkoutParticleQuantities(), CoulombPotential< T >::deleteParticleQuantities(), and CoulombPotential< T >::evaluate_spAB().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/CoulombPotential.h

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

template<typename T> struct qmcplusplus::CoulombPotential< T >

Constructor & Destructor Documentation

◆ CoulombPotential() [1/2]

◆ CoulombPotential() [2/2]

◆ ~CoulombPotential()

Member Function Documentation

◆ addObservables()

◆ checkoutParticleQuantities()

◆ contributeParticleQuantities()

◆ deleteParticleQuantities()

◆ evaluate()

◆ evaluate_spAA()

◆ evaluate_spAB()

◆ evaluateAA()

◆ evaluateAAForces()

◆ evaluateAB()

◆ evaluateWithIonDerivs()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ resetTargetParticleSet()

◆ setObservables()

◆ setParticlePropertyList()

◆ updateSource()

Member Data Documentation

◆ ComputeForces

◆ is_AA

◆ is_active

◆ myTableIndex

◆ nCenters

◆ Pa

◆ Pb

◆ Va_sample

◆ Vb_sample

template<typename T>
struct qmcplusplus::CoulombPotential< T >