Inheritance diagram for ForceChiesaPBCAA:

Collaboration diagram for ForceChiesaPBCAA:

Public Types
using	LRHandlerType = LRCoulombSingleton::LRHandlerType

using	GridType = LRCoulombSingleton::GridType

using	RadFunctorType = LRCoulombSingleton::RadFunctorType

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...

Public Member Functions
	ForceChiesaPBCAA (ParticleSet &ions, ParticleSet &elns, bool firsttime=true)

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

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

void	InitMatrix ()

void	initBreakup (ParticleSet &P)

void	evaluateLR (ParticleSet &)

void	evaluateSR (ParticleSet &)

void	evaluateSR_AA ()

void	evaluateLR_AA ()

Return_t	g_filter (RealType r)

void	registerObservables (std::vector< ObservableHelper > &h5list, hdf_archive &file) const override
	add to observable descriptor for hdf5 The default implementation is to register a scalar for this->value_ More...

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

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

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

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

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

int	getDistanceTableAAID () const

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	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	evaluateWithIonDerivs (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 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 void	updateSource (ParticleSet &s)
	Update data associated with a particleset. 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
RealType	Rcut

int	m_exp

int	N_basis

Matrix< RealType >	Sinv

Vector< RealType >	h

Vector< RealType >	c

ParticleSet &	PtclA
	source particle set More...

std::unique_ptr< LRHandlerType >	dAB
	long-range Handler More...

int	NumSpeciesA
	number of species of A particle set More...

int	NumSpeciesB
	number of species of B particle set More...

int	NptclA
	number of particles of A More...

int	NptclB
	number of particles of B More...

std::vector< RealType >	Zat
	Zat[iat] charge for the iat-th particle of A. More...

std::vector< RealType >	Qat
	Qat[iat] charge for the iat-th particle of B. More...

std::vector< RealType >	Zspec
	Zspec[spec] charge for the spec-th species of A. More...

std::vector< RealType >	Qspec
	Qspec[spec] charge for the spec-th species of B. More...

bool	first_time

Private Attributes
const int	d_aa_ID

const int	d_ei_ID

Additional Inherited Members
Protected Member Functions inherited from OperatorBase
virtual void	contributeScalarQuantities ()

virtual void	checkoutScalarQuantities (TraceManager &tm)

virtual void	collectScalarQuantities ()

virtual void	deleteScalarQuantities ()

virtual void	contributeParticleQuantities ()

virtual void	checkoutParticleQuantities (TraceManager &tm)

virtual void	deleteParticleQuantities ()

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

Definition at line 25 of file ForceChiesaPBCAA.h.

Member Typedef Documentation

◆ GridType

using GridType = LRCoulombSingleton::GridType

Definition at line 28 of file ForceChiesaPBCAA.h.

◆ LRHandlerType

using LRHandlerType = LRCoulombSingleton::LRHandlerType

Definition at line 27 of file ForceChiesaPBCAA.h.

◆ RadFunctorType

using RadFunctorType = LRCoulombSingleton::RadFunctorType

Definition at line 29 of file ForceChiesaPBCAA.h.

Constructor & Destructor Documentation

◆ ForceChiesaPBCAA()

ForceChiesaPBCAA	(	ParticleSet &	ions,
		ParticleSet &	elns,
		bool	firsttime = `true`
	)

Definition at line 25 of file ForceChiesaPBCAA.cpp.

References qmcplusplus::app_log(), ForceChiesaPBCAA::evaluateLR_AA(), ForceChiesaPBCAA::evaluateSR_AA(), ForceChiesaPBCAA::first_time, ForceBase::forces_, ForceBase::forces_ion_ion_, ForceChiesaPBCAA::initBreakup(), ForceChiesaPBCAA::m_exp, ForceChiesaPBCAA::N_basis, OperatorBase::name_, ForceBase::prefix_, ForceChiesaPBCAA::Rcut, ParticleSet::turnOnPerParticleSK(), and ParticleSet::update().

     : ForceBase(ions, elns),
       PtclA(ions),
       first_time(firsttime),
       d_aa_ID(ions.addTable(ions)),
       d_ei_ID(elns.addTable(ions))
 {
   ReportEngine PRE("ForceChiesaPBCAA", "ForceChiesaPBCAA");
   name_  = "Chiesa_Force_Base_PBCAB";
   prefix_ = "FChiesaPBC";
   //Defaults for the chiesa S-wave polynomial filtering.
   Rcut            = 0.4;
   m_exp           = 2;
   N_basis         = 4;
   forces_         = 0.0;
   forces_ion_ion_ = 0.0;
   ions.turnOnPerParticleSK();
   //This sets up the long range breakups.
   initBreakup(elns);
   if (first_time == true)
   { // calculate ion-ion forces and print in output
     ions.update();
     evaluateLR_AA();
     evaluateSR_AA();
     app_log() << "IonIon Force" << std::endl;
     app_log() << forces_ion_ion_ << std::endl;
     first_time = false;
   }
 }

Member Function Documentation

◆ addObservables()

void addObservables	(	PropertySetType &	plist,
		BufferType &	collectables
	)

overridevirtual

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 226 of file ForceChiesaPBCAA.cpp.

References RecordNamedProperty< T >::add(), ForceBase::addObservablesF(), OperatorBase::my_index_, and OperatorBase::name_.

 {
   my_index_ = plist.add(name_.c_str());
   addObservablesF(plist);
 }

◆ evaluate()

ForceChiesaPBCAA::Return_t evaluate ( ParticleSet & P )

overridevirtual

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 173 of file ForceChiesaPBCAA.cpp.

References ForceBase::add_ion_ion_, ForceChiesaPBCAA::evaluateLR(), ForceChiesaPBCAA::evaluateSR(), ForceBase::forces_, and ForceBase::forces_ion_ion_.

Referenced by qmcplusplus::TEST_CASE().

 {
   forces_ = 0.0;
   evaluateLR(P);
   evaluateSR(P);
   if (add_ion_ion_ == true)
     forces_ = forces_ + forces_ion_ion_;
   return 0.0;
 }

◆ evaluateLR()

void evaluateLR ( ParticleSet & P )

Definition at line 104 of file ForceChiesaPBCAA.cpp.

References ForceChiesaPBCAA::dAB, ForceBase::forces_, ParticleSet::getTotalNum(), ForceChiesaPBCAA::NumSpeciesB, ForceChiesaPBCAA::PtclA, ForceChiesaPBCAA::Qspec, and ForceChiesaPBCAA::Zat.

Referenced by ForceChiesaPBCAA::evaluate(), and qmcplusplus::TEST_CASE().

 {
   std::vector<TinyVector<RealType, DIM>> grad(PtclA.getTotalNum());
   for (int j = 0; j < NumSpeciesB; j++)
   {
     for (int iat = 0; iat < grad.size(); iat++)
       grad[iat] = TinyVector<RealType, DIM>(0.0, 0.0, 0.0);
     dAB->evaluateGrad(PtclA, P, j, Zat, grad);
     for (int iat = 0; iat < grad.size(); iat++)
     {
       forces_[iat] += Qspec[j] * grad[iat];
     }
   } // electron species
 }

◆ evaluateLR_AA()

void evaluateLR_AA ( )

Definition at line 155 of file ForceChiesaPBCAA.cpp.

References ForceChiesaPBCAA::dAB, ForceBase::forces_ion_ion_, ParticleSet::getTotalNum(), ForceChiesaPBCAA::NumSpeciesA, ForceChiesaPBCAA::PtclA, ForceChiesaPBCAA::Zat, and ForceChiesaPBCAA::Zspec.

Referenced by ForceChiesaPBCAA::ForceChiesaPBCAA().

 {
   std::vector<TinyVector<RealType, DIM>> grad(PtclA.getTotalNum());
   for (int spec2 = 0; spec2 < NumSpeciesA; spec2++)
   {
     RealType Z2 = Zspec[spec2];
     for (int iat = 0; iat < grad.size(); iat++)
       grad[iat] = TinyVector<RealType, DIM>(0.0);
     dAB->evaluateGrad(PtclA, PtclA, spec2, Zat, grad);
 
     for (int iat = 0; iat < grad.size(); iat++)
     {
       forces_ion_ion_[iat] += Z2 * grad[iat];
     }
   } //spec2
 }

◆ evaluateSR()

void evaluateSR ( ParticleSet & P )

Definition at line 119 of file ForceChiesaPBCAA.cpp.

References ForceChiesaPBCAA::d_ei_ID, ForceChiesaPBCAA::dAB, ForceBase::forces_, ForceChiesaPBCAA::g_filter(), ParticleSet::getDistTableAB(), ForceChiesaPBCAA::NptclA, ForceChiesaPBCAA::NptclB, ForceChiesaPBCAA::Qat, and ForceChiesaPBCAA::Zat.

Referenced by ForceChiesaPBCAA::evaluate(), and qmcplusplus::TEST_CASE().

 {
   const auto& d_ab(P.getDistTableAB(d_ei_ID));
   for (size_t jat = 0; jat < NptclB; ++jat)
   {
     const auto& dist  = d_ab.getDistRow(jat);
     const auto& displ = d_ab.getDisplRow(jat);
     for (size_t iat = 0; iat < NptclA; ++iat)
     {
       const RealType r    = dist[iat];
       const RealType rinv = RealType(1) / r;
       RealType g_f        = g_filter(r);
       RealType V          = -dAB->srDf(r, rinv);
       PosType drhat       = rinv * displ[iat];
       forces_[iat] += g_f * Zat[iat] * Qat[jat] * V * drhat;
     }
   }
 }

◆ evaluateSR_AA()

void evaluateSR_AA ( )

Definition at line 138 of file ForceChiesaPBCAA.cpp.

References ForceChiesaPBCAA::d_aa_ID, ForceChiesaPBCAA::dAB, ForceBase::forces_ion_ion_, ParticleSet::getDistTableAA(), ForceChiesaPBCAA::NptclA, ForceChiesaPBCAA::PtclA, and ForceChiesaPBCAA::Zat.

Referenced by ForceChiesaPBCAA::ForceChiesaPBCAA().

 {
   const auto& d_aa(PtclA.getDistTableAA(d_aa_ID));
   for (size_t ipart = 1; ipart < NptclA; ipart++)
   {
     const auto& dist  = d_aa.getDistRow(ipart);
     const auto& displ = d_aa.getDisplRow(ipart);
     for (size_t jpart = 0; jpart < ipart; ++jpart)
     {
       RealType V   = -dAB->srDf(dist[jpart], RealType(1) / dist[jpart]);
       PosType grad = -Zat[jpart] * Zat[ipart] * V / dist[jpart] * displ[jpart];
       forces_ion_ion_[ipart] += grad;
       forces_ion_ion_[jpart] -= grad;
     }
   }
 }

◆ g_filter()

ForceChiesaPBCAA::Return_t g_filter ( RealType r )

Definition at line 183 of file ForceChiesaPBCAA.cpp.

References ForceChiesaPBCAA::c, ForceChiesaPBCAA::m_exp, ForceChiesaPBCAA::N_basis, qmcplusplus::pow(), and ForceChiesaPBCAA::Rcut.

Referenced by ForceChiesaPBCAA::evaluateSR().

 {
   if (r >= Rcut)
   {
     return 1.0;
   }
   else
   {
     RealType g_q = 0.0;
     for (int q = 0; q < N_basis; q++)
     {
       g_q += c[q] * std::pow(r, m_exp + q + 1);
     }
 
     return g_q;
   }
 }

◆ get()

bool get ( std::ostream & os ) const

inlineoverridevirtual

write about the class

Implements OperatorBase.

Definition at line 107 of file ForceChiesaPBCAA.h.

References ForceBase::pair_name_.

   {
     os << "Ceperley Force Estimator Hamiltonian: " << pair_name_;
     return true;
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 65 of file ForceChiesaPBCAA.h.

65 { return "ForceChiesaPBCAA"; }

◆ getDistanceTableAAID()

int getDistanceTableAAID ( ) const

inline

Definition at line 114 of file ForceChiesaPBCAA.h.

References ForceChiesaPBCAA::d_aa_ID.

Referenced by qmcplusplus::check_force_copy().

114 { return d_aa_ID; }

qmcplusplus::ForceChiesaPBCAA::d_aa_ID

const int d_aa_ID

Definition: ForceChiesaPBCAA.h:118

◆ initBreakup()

void initBreakup ( ParticleSet & P )

Definition at line 74 of file ForceChiesaPBCAA.cpp.

References SpeciesSet::addAttribute(), ForceChiesaPBCAA::dAB, qmcplusplus::for(), LRCoulombSingleton::getDerivHandler(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::GroupID, ForceChiesaPBCAA::NptclA, ForceChiesaPBCAA::NptclB, ForceChiesaPBCAA::NumSpeciesA, ForceChiesaPBCAA::NumSpeciesB, ForceChiesaPBCAA::PtclA, ForceChiesaPBCAA::Qat, ForceChiesaPBCAA::Qspec, ForceChiesaPBCAA::Zat, and ForceChiesaPBCAA::Zspec.

Referenced by ForceChiesaPBCAA::ForceChiesaPBCAA().

 {
   SpeciesSet& tspeciesA(PtclA.getSpeciesSet());
   SpeciesSet& tspeciesB(P.getSpeciesSet());
   int ChargeAttribIndxA = tspeciesA.addAttribute("charge");
   int ChargeAttribIndxB = tspeciesB.addAttribute("charge");
   NptclA                = PtclA.getTotalNum();
   NptclB                = P.getTotalNum();
   NumSpeciesA           = tspeciesA.TotalNum;
   NumSpeciesB           = tspeciesB.TotalNum;
   //Store information about charges and number of each species
   Zat.resize(NptclA);
   Zspec.resize(NumSpeciesA);
   Qat.resize(NptclB);
   Qspec.resize(NumSpeciesB);
   for (int spec = 0; spec < NumSpeciesA; spec++)
   {
     Zspec[spec] = tspeciesA(ChargeAttribIndxA, spec);
   }
   for (int spec = 0; spec < NumSpeciesB; spec++)
   {
     Qspec[spec] = tspeciesB(ChargeAttribIndxB, spec);
   }
   for (int iat = 0; iat < NptclA; iat++)
     Zat[iat] = Zspec[PtclA.GroupID[iat]];
   for (int iat = 0; iat < NptclB; iat++)
     Qat[iat] = Qspec[P.GroupID[iat]];
   dAB = LRCoulombSingleton::getDerivHandler(P);
 }

◆ InitMatrix()

void InitMatrix ( )

Definition at line 55 of file ForceChiesaPBCAA.cpp.

References ForceChiesaPBCAA::c, ForceChiesaPBCAA::h, qmcplusplus::invert_matrix(), ForceChiesaPBCAA::m_exp, ForceChiesaPBCAA::N_basis, qmcplusplus::pow(), qmcplusplus::MatrixOperators::product(), ForceChiesaPBCAA::Rcut, Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), and ForceChiesaPBCAA::Sinv.

Referenced by ForceChiesaPBCAA::put(), and qmcplusplus::TEST_CASE().

 {
   Sinv.resize(N_basis, N_basis);
   h.resize(N_basis);
   c.resize(N_basis);
   for (int k = 0; k < N_basis; k++)
   {
     h[k] = std::pow(Rcut, (k + 2)) / static_cast<RealType>(k + 2);
     for (int j = 0; j < N_basis; j++)
     {
       Sinv(k, j) = std::pow(Rcut, (m_exp + k + j + 3)) / static_cast<RealType>(m_exp + k + j + 3);
     }
   }
   // in Numerics/DeterminantOperators.h
   invert_matrix(Sinv, false);
   // in Numerics/MatrixOperators.h
   MatrixOperators::product(Sinv, h, c);
 }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 232 of file ForceChiesaPBCAA.cpp.

References ForceBase::add_ion_ion_, ForceChiesaPBCAA::c, ForceBase::forces_ion_ion_, ForceChiesaPBCAA::h, ForceChiesaPBCAA::m_exp, ForceChiesaPBCAA::N_basis, ForceChiesaPBCAA::PtclA, ForceChiesaPBCAA::Rcut, Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), and ForceChiesaPBCAA::Sinv.

Referenced by qmcplusplus::TEST_CASE().

 {
   std::unique_ptr<ForceChiesaPBCAA> tmp = std::make_unique<ForceChiesaPBCAA>(PtclA, qp, false);
   tmp->Rcut                             = Rcut;    // parameter: radial distance within which estimator is used
   tmp->m_exp                            = m_exp;   // parameter: exponent in polynomial fit
   tmp->N_basis                          = N_basis; // parameter: size of polynomial basis set
   tmp->Sinv.resize(N_basis, N_basis);
   tmp->Sinv = Sinv; // terms in fitting polynomial
   tmp->h.resize(N_basis);
   tmp->h = h; // terms in fitting polynomial
   tmp->c.resize(N_basis);
   tmp->c               = c; // polynomial coefficients
   tmp->add_ion_ion_    = add_ion_ion_;
   tmp->forces_ion_ion_ = forces_ion_ion_;
   tmp->initBreakup(qp);
   return tmp;
 }

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 201 of file ForceChiesaPBCAA.cpp.

References OhmmsAttributeSet::add(), ParameterSet::add(), ForceBase::add_ion_ion_, qmcplusplus::app_log(), ForceChiesaPBCAA::InitMatrix(), ForceChiesaPBCAA::m_exp, ForceChiesaPBCAA::N_basis, ForceBase::prefix_, ParameterSet::put(), OhmmsAttributeSet::put(), and ForceChiesaPBCAA::Rcut.

 {
   std::string ionionforce("yes");
   OhmmsAttributeSet attr;
   attr.add(prefix_, "name");
   attr.add(ionionforce, "add_ion_ion_");
   attr.put(cur);
   add_ion_ion_ = (ionionforce == "yes") || (ionionforce == "true");
   app_log() << "ionionforce = " << ionionforce << std::endl;
   app_log() << "add_ion_ion_=" << add_ion_ion_ << std::endl;
   ParameterSet fcep_param_set;
   fcep_param_set.add(Rcut, "rcut");
   fcep_param_set.add(N_basis, "nbasis");
   fcep_param_set.add(m_exp, "weight_exp");
   fcep_param_set.put(cur);
   app_log() << "    ForceChiesaPBCAA Parameters" << std::endl;
   app_log() << "        ForceChiesaPBCAA::Rcut=" << Rcut << std::endl;
   app_log() << "        ForceChiesaPBCAA::N_basis=" << N_basis << std::endl;
   app_log() << "        ForceChiesaPBCAA::m_exp=" << m_exp << std::endl;
   InitMatrix();
   return true;
 }

◆ registerObservables()

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

inlineoverridevirtual

add to observable descriptor for hdf5 The default implementation is to register a scalar for this->value_

Parameters

h5desc	contains a set of hdf5 descriptors for a scalar observable
gid	hdf5 group to which the observables belong

Reimplemented from OperatorBase.

Definition at line 79 of file ForceChiesaPBCAA.h.

References ForceBase::registerObservablesF().

   {
     registerObservablesF(h5list, file);
   }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 224 of file ForceChiesaPBCAA.cpp.

References ForceChiesaPBCAA::dAB.

224 { dAB->resetTargetParticleSet(P); }

qmcplusplus::ForceChiesaPBCAA::dAB

std::unique_ptr< LRHandlerType > dAB

long-range Handler

Definition: ForceChiesaPBCAA.h:42

◆ 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 87 of file ForceChiesaPBCAA.h.

References OperatorBase::setObservables(), and ForceBase::setObservablesF().

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

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 93 of file ForceChiesaPBCAA.h.

References OperatorBase::setParticlePropertyList(), and ForceBase::setParticleSetF().

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

Member Data Documentation

◆ c

Vector<RealType> c

Definition at line 36 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::g_filter(), ForceChiesaPBCAA::InitMatrix(), and ForceChiesaPBCAA::makeClone().

◆ d_aa_ID

const int d_aa_ID

private

Definition at line 118 of file ForceChiesaPBCAA.h.

Referenced by ForceChiesaPBCAA::evaluateSR_AA(), and ForceChiesaPBCAA::getDistanceTableAAID().

◆ d_ei_ID

const int d_ei_ID

private

Definition at line 119 of file ForceChiesaPBCAA.h.

Referenced by ForceChiesaPBCAA::evaluateSR().

◆ dAB

std::unique_ptr<LRHandlerType> dAB

long-range Handler

Definition at line 42 of file ForceChiesaPBCAA.h.

Referenced by ForceChiesaPBCAA::evaluateLR(), ForceChiesaPBCAA::evaluateLR_AA(), ForceChiesaPBCAA::evaluateSR(), ForceChiesaPBCAA::evaluateSR_AA(), ForceChiesaPBCAA::initBreakup(), and ForceChiesaPBCAA::resetTargetParticleSet().

◆ first_time

bool first_time

Definition at line 61 of file ForceChiesaPBCAA.h.

Referenced by ForceChiesaPBCAA::ForceChiesaPBCAA().

◆ h

Vector<RealType> h

Definition at line 35 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::InitMatrix(), and ForceChiesaPBCAA::makeClone().

◆ m_exp

int m_exp

Definition at line 32 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::ForceChiesaPBCAA(), ForceChiesaPBCAA::g_filter(), ForceChiesaPBCAA::InitMatrix(), ForceChiesaPBCAA::makeClone(), and ForceChiesaPBCAA::put().

◆ N_basis

int N_basis

Definition at line 33 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::ForceChiesaPBCAA(), ForceChiesaPBCAA::g_filter(), ForceChiesaPBCAA::InitMatrix(), ForceChiesaPBCAA::makeClone(), and ForceChiesaPBCAA::put().

◆ NptclA

int NptclA

number of particles of A

Definition at line 48 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateSR(), ForceChiesaPBCAA::evaluateSR_AA(), and ForceChiesaPBCAA::initBreakup().

◆ NptclB

int NptclB

number of particles of B

Definition at line 50 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateSR(), and ForceChiesaPBCAA::initBreakup().

◆ NumSpeciesA

int NumSpeciesA

number of species of A particle set

Definition at line 44 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateLR_AA(), and ForceChiesaPBCAA::initBreakup().

◆ NumSpeciesB

int NumSpeciesB

number of species of B particle set

Definition at line 46 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateLR(), and ForceChiesaPBCAA::initBreakup().

◆ PtclA

ParticleSet& PtclA

source particle set

Definition at line 40 of file ForceChiesaPBCAA.h.

Referenced by ForceChiesaPBCAA::evaluateLR(), ForceChiesaPBCAA::evaluateLR_AA(), ForceChiesaPBCAA::evaluateSR_AA(), ForceChiesaPBCAA::initBreakup(), and ForceChiesaPBCAA::makeClone().

◆ Qat

std::vector<RealType> Qat

Qat[iat] charge for the iat-th particle of B.

Definition at line 55 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateSR(), and ForceChiesaPBCAA::initBreakup().

◆ Qspec

std::vector<RealType> Qspec

Qspec[spec] charge for the spec-th species of B.

Definition at line 59 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateLR(), and ForceChiesaPBCAA::initBreakup().

◆ Rcut

RealType Rcut

Definition at line 31 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::ForceChiesaPBCAA(), ForceChiesaPBCAA::g_filter(), ForceChiesaPBCAA::InitMatrix(), ForceChiesaPBCAA::makeClone(), and ForceChiesaPBCAA::put().

◆ Sinv

Matrix<RealType> Sinv

Definition at line 34 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::InitMatrix(), and ForceChiesaPBCAA::makeClone().

◆ Zat

std::vector<RealType> Zat

Zat[iat] charge for the iat-th particle of A.

Definition at line 53 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateLR(), ForceChiesaPBCAA::evaluateLR_AA(), ForceChiesaPBCAA::evaluateSR(), ForceChiesaPBCAA::evaluateSR_AA(), and ForceChiesaPBCAA::initBreakup().

◆ Zspec

std::vector<RealType> Zspec

Zspec[spec] charge for the spec-th species of A.

Definition at line 57 of file ForceChiesaPBCAA.h.

Referenced by qmcplusplus::check_force_copy(), ForceChiesaPBCAA::evaluateLR_AA(), and ForceChiesaPBCAA::initBreakup().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/ForceChiesaPBCAA.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/ForceChiesaPBCAA.cpp

Public Types

Public Member Functions

Public Attributes

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ GridType

◆ LRHandlerType

◆ RadFunctorType

Constructor & Destructor Documentation

◆ ForceChiesaPBCAA()

Member Function Documentation

◆ addObservables()

◆ evaluate()

◆ evaluateLR()

◆ evaluateLR_AA()

◆ evaluateSR()

◆ evaluateSR_AA()

◆ g_filter()

◆ get()

◆ getClassName()

◆ getDistanceTableAAID()

◆ initBreakup()

◆ InitMatrix()

◆ makeClone()

◆ put()

◆ registerObservables()

◆ resetTargetParticleSet()

◆ setObservables()

◆ setParticlePropertyList()

Member Data Documentation

◆ c

◆ d_aa_ID

◆ d_ei_ID

◆ dAB

◆ first_time

◆ h

◆ m_exp

◆ N_basis

◆ NptclA

◆ NptclB

◆ NumSpeciesA

◆ NumSpeciesB

◆ PtclA

◆ Qat

◆ Qspec

◆ Rcut

◆ Sinv

◆ Zat

◆ Zspec