Inheritance diagram for StressPBC:

Collaboration diagram for StressPBC:

Public Types
using	LRHandlerType = LRCoulombSingleton::LRHandlerType

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
	StressPBC (ParticleSet &ions, ParticleSet &elns, TrialWaveFunction &Psi)

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	initBreakup (ParticleSet &P)

SymTensor< RealType, OHMMS_DIM >	evaluateLR_AB (ParticleSet &P)

SymTensor< RealType, OHMMS_DIM >	evaluateSR_AB (ParticleSet &P_target)

SymTensor< RealType, OHMMS_DIM >	evaluateSR_AA (ParticleSet &P, int itabSelf)

SymTensor< RealType, OHMMS_DIM >	evaluateLR_AA (ParticleSet &P)

SymTensor< RealType, OHMMS_DIM >	evalConsts_AB ()

SymTensor< RealType, OHMMS_DIM >	evalConsts_AA (ParticleSet &P)

SymTensor< RealType, OHMMS_DIM >	evaluateKineticSymTensor (ParticleSet &P)

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

void	setParticlePropertyList (PropertySetType &plist, int offset) override

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...

void	CalculateIonIonStress ()

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
SymTensor< RealType, OHMMS_DIM >	stress_ee_const

SymTensor< RealType, OHMMS_DIM >	stress_eI_const

TrialWaveFunction &	Psi

ParticleSet &	PtclTarg
	source particle set More...

ParticleSet &	PtclA

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

const int	ei_table_index
	locator of the distance table More...

const int	ee_table_index
	e-e table ID More...

const int	ii_table_index

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 (classical, e.g. ions) More...

int	NptclB
	number of particles of B (quantum, e.g. electrons) More...

std::vector< int >	NofSpeciesA
	number of particles per species of A More...

std::vector< int >	NofSpeciesB
	number of particles per species 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	firstTimeStress

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 24 of file StressPBC.h.

Member Typedef Documentation

◆ LRHandlerType

using LRHandlerType = LRCoulombSingleton::LRHandlerType

Definition at line 26 of file StressPBC.h.

Constructor & Destructor Documentation

◆ StressPBC()

StressPBC	(	ParticleSet &	ions,
		ParticleSet &	elns,
		TrialWaveFunction &	Psi
	)

Definition at line 28 of file StressPBC.cpp.

References qmcplusplus::app_log(), StressPBC::CalculateIonIonStress(), StressPBC::firstTimeStress, ParticleSet::getLattice(), StressPBC::initBreakup(), OperatorBase::name_, ForceBase::prefix_, StressPBC::PtclTarg, StressPBC::stress_ee_const, StressPBC::stress_eI_const, and ForceBase::stress_ion_ion_.

     : ForceBase(ions, elns),
       Psi(Psi0),
       PtclTarg(elns),
       PtclA(ions),
       ei_table_index(elns.addTable(ions)),
       ee_table_index(elns.addTable(elns)),
       ii_table_index(ions.addTable(ions)),
       firstTimeStress(true)
 {
   ReportEngine PRE("StressPBC", "StressPBC");
   name_  = "StressPBC";
   prefix_ = "StressPBC";
   //This sets up the long range breakups.
   initBreakup(PtclTarg);
   stress_eI_const = 0.0;
   stress_ee_const = 0.0;
   if (firstTimeStress)
   { // calculate constants
     CalculateIonIonStress();
     firstTimeStress = false;
   }
   RealType vinv = -1. / PtclTarg.getLattice().Volume;
   app_log() << "\n====ion-ion stress ====\n" << stress_ion_ion_ * vinv << std::endl;
   app_log() << "\n e-e const = " << stress_ee_const * vinv << std::endl;
   app_log() << "\n e-I const = " << stress_eI_const * vinv << std::endl;
 }

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 89 of file StressPBC.h.

References ForceBase::addObservablesStress().

89 { addObservablesStress(plist); }

qmcplusplus::ForceBase::addObservablesStress

void addObservablesStress(QMCTraits::PropertySetType &plist)

Definition: ForceBase.cpp:62

◆ CalculateIonIonStress()

void CalculateIonIonStress ( )

inline

Definition at line 105 of file StressPBC.h.

References StressPBC::evalConsts_AA(), StressPBC::evalConsts_AB(), StressPBC::evaluateLR_AA(), StressPBC::evaluateSR_AA(), StressPBC::ii_table_index, StressPBC::PtclA, StressPBC::PtclTarg, StressPBC::stress_ee_const, StressPBC::stress_eI_const, and ForceBase::stress_ion_ion_.

Referenced by StressPBC::StressPBC().

   {
     stress_ion_ion_ = evaluateSR_AA(PtclA, ii_table_index) + evaluateLR_AA(PtclA) + evalConsts_AA(PtclA);
     stress_eI_const += evalConsts_AB();
     stress_ee_const += evalConsts_AA(PtclTarg);
   }

◆ evalConsts_AA()

SymTensor< StressPBC::RealType, OHMMS_DIM > evalConsts_AA ( ParticleSet & P )

Definition at line 215 of file StressPBC.cpp.

References StressPBC::AA, qmcplusplus::app_log(), SpeciesSet::getAttribute(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::groupsize(), SpeciesSet::TotalNum, and ParticleSet::Z.

Referenced by StressPBC::CalculateIonIonStress().

 {
   SymTensor<RealType, OHMMS_DIM> tmpconsts = 0.0; // constant term
 
   int NumSpecies = P.getSpeciesSet().TotalNum;
   int NumCenters = P.getTotalNum();
   RealType v1; //single particle energy
 
   int ChargeAttribIndx = P.getSpeciesSet().getAttribute("charge");
 
   std::vector<int> NofSpecies;
   std::vector<int> Zmyspec;
   NofSpecies.resize(NumSpecies);
   Zmyspec.resize(NumSpecies);
 
   for (int spec = 0; spec < NumSpecies; spec++)
   {
     Zmyspec[spec]    = P.getSpeciesSet()(ChargeAttribIndx, spec);
     NofSpecies[spec] = P.groupsize(spec);
   }
 
   SymTensor<RealType, OHMMS_DIM> vl_r0 = AA->evaluateLR_r0_dstrain();
   for (int ipart = 0; ipart < NumCenters; ipart++)
   {
     tmpconsts += -.5 * P.Z[ipart] * P.Z[ipart] * vl_r0;
   }
   // if(report)
   app_log() << "   PBCAA self-interaction term \n" << tmpconsts << std::endl;
   //Compute Madelung constant: this is not correct for general cases
   SymTensor<RealType, OHMMS_DIM> MC0 = 0;
   for (int ks = 0; ks < AA->Fk.size(); ks++)
     MC0 += AA->dFk_dstrain[ks];
   MC0 = 0.5 * (MC0 - vl_r0);
   //Neutraling background term
   SymTensor<RealType, OHMMS_DIM> vs_k0 = AA->evaluateSR_k0_dstrain(); //v_s(k=0)
   for (int ipart = 0; ipart < NumCenters; ipart++)
   {
     v1 = 0.0;
     for (int spec = 0; spec < NumSpecies; spec++)
       v1 += -.5 * P.Z[ipart] * NofSpecies[spec] * Zmyspec[spec];
     tmpconsts += v1 * vs_k0;
   }
   // if(report)
   app_log() << "   PBCAA total constant \n" << tmpconsts << std::endl;
   return tmpconsts;
 }

◆ evalConsts_AB()

SymTensor< StressPBC::RealType, OHMMS_DIM > evalConsts_AB ( )

Definition at line 187 of file StressPBC.cpp.

References StressPBC::AA, ParticleSet::getTotalNum(), StressPBC::NofSpeciesA, StressPBC::NofSpeciesB, StressPBC::NumSpeciesA, StressPBC::NumSpeciesB, StressPBC::PtclA, StressPBC::PtclTarg, StressPBC::Qat, StressPBC::Qspec, qmcplusplus::Units::time::s, StressPBC::Zat, and StressPBC::Zspec.

Referenced by StressPBC::CalculateIonIonStress().

 {
   int nelns = PtclTarg.getTotalNum();
   int nions = PtclA.getTotalNum();
 
   using mRealType = LRHandlerType::mRealType;
 
   SymTensor<mRealType, OHMMS_DIM> Consts = 0.0;
   SymTensor<mRealType, OHMMS_DIM> vs_k0  = AA->evaluateSR_k0_dstrain();
   mRealType v1; //single particle energy
   for (int i = 0; i < nelns; ++i)
   {
     v1 = 0.0;
     for (int s = 0; s < NumSpeciesA; s++)
       v1 += NofSpeciesA[s] * Zspec[s];
     Consts += -.5 * Qat[i] * vs_k0 * v1;
   }
   for (int i = 0; i < nions; ++i)
   {
     v1 = 0.0;
     for (int s = 0; s < NumSpeciesB; s++)
       v1 += NofSpeciesB[s] * Qspec[s];
     Consts += -.5 * Zat[i] * vs_k0 * v1;
   }
 
   return SymTensor<RealType, OHMMS_DIM>(Consts);
 }

◆ evaluate()

StressPBC::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 262 of file StressPBC.cpp.

References ForceBase::add_ion_ion_, StressPBC::ee_table_index, StressPBC::evaluateKineticSymTensor(), StressPBC::evaluateLR_AA(), StressPBC::evaluateLR_AB(), StressPBC::evaluateSR_AA(), StressPBC::evaluateSR_AB(), ParticleSet::getLattice(), StressPBC::PtclTarg, ForceBase::stress_, ForceBase::stress_ee_, StressPBC::stress_ee_const, ForceBase::stress_ei_, StressPBC::stress_eI_const, ForceBase::stress_ion_ion_, and ForceBase::stress_kin_.

Referenced by qmcplusplus::TEST_CASE().

 {
   const RealType vinv(-1.0 / P.getLattice().Volume);
   stress_     = 0.0;
   stress_ee_  = 0.0;
   stress_ei_  = 0.0;
   stress_kin_ = 0.0;
 
   stress_ei_ += vinv * evaluateLR_AB(PtclTarg);
   stress_ei_ += vinv * evaluateSR_AB(PtclTarg);
   stress_ei_ += vinv * stress_eI_const;
 
   stress_ee_ += vinv * evaluateLR_AA(PtclTarg);
   stress_ee_ += vinv * evaluateSR_AA(PtclTarg, ee_table_index);
   stress_ee_ += vinv * stress_ee_const;
 
 
   stress_kin_ += vinv * evaluateKineticSymTensor(P);
 
   stress_ = stress_ee_ + stress_ei_ + stress_kin_;
   if (add_ion_ion_)
     stress_ += vinv * stress_ion_ion_;
 
   return 0.0;
 }

◆ evaluateKineticSymTensor()

SymTensor< StressPBC::RealType, OHMMS_DIM > evaluateKineticSymTensor ( ParticleSet & P )

Definition at line 288 of file StressPBC.cpp.

References TrialWaveFunction::evaluateHessian(), ParticleSet::G, ParticleSet::getTotalNum(), ParticleSet::Mass, OHMMS_DIM, qmcplusplus::outerProduct(), and StressPBC::Psi.

Referenced by StressPBC::evaluate().

 {
   WaveFunctionComponent::HessVector grad_grad_psi;
   Psi.evaluateHessian(P, grad_grad_psi);
   SymTensor<RealType, OHMMS_DIM> kinetic_tensor;
   Tensor<ComplexType, OHMMS_DIM> complex_ktensor;
 
   for (int iat = 0; iat < P.getTotalNum(); iat++)
   {
     const RealType minv(1.0 / P.Mass[iat]);
     complex_ktensor += outerProduct(P.G[iat], P.G[iat]) * static_cast<ParticleSet::SingleParticleValue>(minv);
     complex_ktensor += grad_grad_psi[iat] * minv;
   }
 
   for (int i = 0; i < OHMMS_DIM; i++)
     for (int j = i; j < OHMMS_DIM; j++)
     {
       kinetic_tensor(i, j) = complex_ktensor(i, j).real();
     }
   return kinetic_tensor;
 }

◆ evaluateLR_AA()

SymTensor< StressPBC::RealType, OHMMS_DIM > evaluateLR_AA ( ParticleSet & P )

Definition at line 151 of file StressPBC.cpp.

References StressPBC::AA, SpeciesSet::getAttribute(), ParticleSet::getSimulationCell(), ParticleSet::getSK(), ParticleSet::getSpeciesSet(), ParticleSet::groupsize(), and SpeciesSet::TotalNum.

Referenced by StressPBC::CalculateIonIonStress(), and StressPBC::evaluate().

 {
   int NumSpecies = P.getSpeciesSet().TotalNum;
   SymTensor<RealType, OHMMS_DIM> stress_aa;
   const StructFact& PtclRhoK(P.getSK());
   int ChargeAttribIndx = P.getSpeciesSet().getAttribute("charge");
 
   std::vector<int> NofSpecies;
   std::vector<int> Zmyspec;
   NofSpecies.resize(NumSpecies);
   Zmyspec.resize(NumSpecies);
 
   for (int spec = 0; spec < NumSpecies; spec++)
   {
     Zmyspec[spec]    = P.getSpeciesSet()(ChargeAttribIndx, spec);
     NofSpecies[spec] = P.groupsize(spec);
   }
 
   SymTensor<RealType, OHMMS_DIM> temp;
   for (int spec1 = 0; spec1 < NumSpecies; spec1++)
   {
     RealType Z1 = Zmyspec[spec1];
     for (int spec2 = spec1; spec2 < NumSpecies; spec2++)
     {
       SymTensor<RealType, OHMMS_DIM> temp =
           AA->evaluateStress(P.getSimulationCell().getKLists().kshell, PtclRhoK.rhok_r[spec1], PtclRhoK.rhok_i[spec1],
                              PtclRhoK.rhok_r[spec2], PtclRhoK.rhok_i[spec2]);
       if (spec2 == spec1)
         temp *= 0.5;
       stress_aa += Z1 * Zmyspec[spec2] * temp;
     } //spec2
   }   //spec1
 
   return stress_aa;
 }

◆ evaluateLR_AB()

SymTensor< StressPBC::RealType, OHMMS_DIM > evaluateLR_AB ( ParticleSet & P )

Definition at line 93 of file StressPBC.cpp.

References StressPBC::AA, ParticleSet::getSimulationCell(), ParticleSet::getSK(), StressPBC::NumSpeciesA, StressPBC::NumSpeciesB, StressPBC::PtclA, StressPBC::Qspec, and StressPBC::Zspec.

Referenced by StressPBC::evaluate().

 {
   SymTensor<RealType, OHMMS_DIM> res = 0.0;
   const StructFact& RhoKA(PtclA.getSK());
   const StructFact& RhoKB(P.getSK());
 
   for (int i = 0; i < NumSpeciesA; i++)
   {
     SymTensor<RealType, OHMMS_DIM> esum;
     esum = 0.0;
     for (int j = 0; j < NumSpeciesB; j++)
       esum += Qspec[j] *
           AA->evaluateStress(P.getSimulationCell().getKLists().kshell, RhoKA.rhok_r[i], RhoKA.rhok_i[i],
                              RhoKB.rhok_r[j], RhoKB.rhok_i[j]);
     res += Zspec[i] * esum;
   }
 
   return res;
 }

◆ evaluateSR_AA()

SymTensor< StressPBC::RealType, OHMMS_DIM > evaluateSR_AA	(	ParticleSet &	P,
		int	itabSelf
	)

Definition at line 131 of file StressPBC.cpp.

References StressPBC::AA, ParticleSet::getDistTableAA(), StressPBC::NptclB, and ParticleSet::Z.

Referenced by StressPBC::CalculateIonIonStress(), and StressPBC::evaluate().

 {
   const auto& d_aa = P.getDistTableAA(itabSelf);
 
   SymTensor<RealType, OHMMS_DIM> stress_aa;
   for (int ipart = 0; ipart < NptclB; ipart++)
   {
     SymTensor<RealType, OHMMS_DIM> esum = 0.0;
     const auto& drijs                   = d_aa.getDisplRow(ipart);
     const auto& rijs                    = d_aa.getDistRow(ipart);
     for (int jpart = 0; jpart < ipart; jpart++)
     {
       esum += P.Z[jpart] * AA->evaluateSR_dstrain(drijs[jpart], rijs[jpart]);
     }
     stress_aa += P.Z[ipart] * esum;
   }
 
   return stress_aa;
 }

◆ evaluateSR_AB()

SymTensor< StressPBC::RealType, OHMMS_DIM > evaluateSR_AB ( ParticleSet & P_target )

Definition at line 113 of file StressPBC.cpp.

References StressPBC::AA, qmcplusplus::Units::charge::e, StressPBC::ei_table_index, ParticleSet::getDistTableAB(), StressPBC::NptclA, StressPBC::NptclB, StressPBC::Qat, and StressPBC::Zat.

Referenced by StressPBC::evaluate().

 {
   const auto& d_ab                   = P.getDistTableAB(ei_table_index);
   SymTensor<RealType, OHMMS_DIM> res = 0.0;
   //Loop over distinct eln-ion pairs
   for (int jpart = 0; jpart < NptclB; jpart++)
   {
     const auto& drijs = d_ab.getDisplRow(jpart);
     const auto& rijs  = d_ab.getDistRow(jpart);
     const RealType e  = Qat[jpart];
     for (int iat = 0; iat < NptclA; iat++)
     {
       res += Zat[iat] * e * AA->evaluateSR_dstrain(drijs[iat], rijs[iat]);
     }
   }
   return res;
 }

◆ get()

bool get ( std::ostream & os ) const

inlineoverridevirtual

write about the class

Implements OperatorBase.

Definition at line 99 of file StressPBC.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 69 of file StressPBC.h.

69 { return "StressPBC"; }

◆ initBreakup()

void initBreakup ( ParticleSet & P )

Definition at line 56 of file StressPBC.cpp.

References StressPBC::AA, SpeciesSet::addAttribute(), qmcplusplus::for(), LRCoulombSingleton::getDerivHandler(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::GroupID, ParticleSet::groupsize(), StressPBC::NofSpeciesA, StressPBC::NofSpeciesB, StressPBC::NptclA, StressPBC::NptclB, StressPBC::NumSpeciesA, StressPBC::NumSpeciesB, StressPBC::PtclA, StressPBC::Qat, StressPBC::Qspec, StressPBC::Zat, and StressPBC::Zspec.

Referenced by StressPBC::StressPBC().

 {
   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);
   NofSpeciesA.resize(NumSpeciesA);
   NofSpeciesB.resize(NumSpeciesB);
   for (int spec = 0; spec < NumSpeciesA; spec++)
   {
     Zspec[spec]       = tspeciesA(ChargeAttribIndxA, spec);
     NofSpeciesA[spec] = PtclA.groupsize(spec);
   }
   for (int spec = 0; spec < NumSpeciesB; spec++)
   {
     Qspec[spec]       = tspeciesB(ChargeAttribIndxB, spec);
     NofSpeciesB[spec] = P.groupsize(spec);
   }
 
   for (int spec = 0; spec < NumSpeciesA; 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]];
 
   AA = LRCoulombSingleton::getDerivHandler(P);
 }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 322 of file StressPBC.cpp.

References ForceBase::add_ion_ion_, StressPBC::firstTimeStress, StressPBC::PtclA, StressPBC::stress_ee_const, StressPBC::stress_eI_const, and ForceBase::stress_ion_ion_.

 {
   std::unique_ptr<StressPBC> tmp = std::make_unique<StressPBC>(PtclA, qp, psi);
   tmp->firstTimeStress           = firstTimeStress;
   tmp->stress_ion_ion_           = stress_ion_ion_;
   tmp->stress_ee_const           = stress_ee_const;
   tmp->stress_eI_const           = stress_eI_const;
   tmp->add_ion_ion_              = add_ion_ion_;
   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 310 of file StressPBC.cpp.

References OhmmsAttributeSet::add(), ForceBase::add_ion_ion_, qmcplusplus::app_log(), ForceBase::prefix_, and OhmmsAttributeSet::put().

 {
   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() << "add ion-ion stress = " << add_ion_ion_ << std::endl;
   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 84 of file StressPBC.h.

References ForceBase::registerObservablesF().

   {
     registerObservablesF(h5list, file);
   }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

inlineoverridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 93 of file StressPBC.h.

93 {}

◆ 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 91 of file StressPBC.h.

References ForceBase::setObservablesStress().

91 { setObservablesStress(plist); }

qmcplusplus::ForceBase::setObservablesStress

void setObservablesStress(QMCTraits::PropertySetType &plist)

Definition: ForceBase.cpp:99

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 95 of file StressPBC.h.

References ForceBase::setParticleSetStress().

95 { setParticleSetStress(plist, offset); }

qmcplusplus::ForceBase::setParticleSetStress

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

Definition: ForceBase.cpp:126

Member Data Documentation

◆ AA

std::unique_ptr<LRHandlerType> AA

long-range Handler

Definition at line 38 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AA(), StressPBC::evalConsts_AB(), StressPBC::evaluateLR_AA(), StressPBC::evaluateLR_AB(), StressPBC::evaluateSR_AA(), StressPBC::evaluateSR_AB(), and StressPBC::initBreakup().

◆ ee_table_index

const int ee_table_index

e-e table ID

Definition at line 42 of file StressPBC.h.

Referenced by StressPBC::evaluate().

◆ ei_table_index

const int ei_table_index

locator of the distance table

Definition at line 40 of file StressPBC.h.

Referenced by StressPBC::evaluateSR_AB().

◆ firstTimeStress

bool firstTimeStress

Definition at line 66 of file StressPBC.h.

Referenced by StressPBC::makeClone(), and StressPBC::StressPBC().

◆ ii_table_index

const int ii_table_index

Definition at line 43 of file StressPBC.h.

Referenced by StressPBC::CalculateIonIonStress().

◆ NofSpeciesA

std::vector<int> NofSpeciesA

number of particles per species of A

Definition at line 54 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), and StressPBC::initBreakup().

◆ NofSpeciesB

std::vector<int> NofSpeciesB

number of particles per species of B

Definition at line 56 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), and StressPBC::initBreakup().

◆ NptclA

int NptclA

number of particles of A (classical, e.g. ions)

Definition at line 49 of file StressPBC.h.

Referenced by StressPBC::evaluateSR_AB(), and StressPBC::initBreakup().

◆ NptclB

int NptclB

number of particles of B (quantum, e.g. electrons)

Definition at line 51 of file StressPBC.h.

Referenced by StressPBC::evaluateSR_AA(), StressPBC::evaluateSR_AB(), and StressPBC::initBreakup().

◆ NumSpeciesA

int NumSpeciesA

number of species of A particle set

Definition at line 45 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), StressPBC::evaluateLR_AB(), and StressPBC::initBreakup().

◆ NumSpeciesB

int NumSpeciesB

number of species of B particle set

Definition at line 47 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), StressPBC::evaluateLR_AB(), and StressPBC::initBreakup().

◆ Psi

TrialWaveFunction& Psi

Definition at line 32 of file StressPBC.h.

Referenced by StressPBC::evaluateKineticSymTensor().

◆ PtclA

ParticleSet& PtclA

Definition at line 36 of file StressPBC.h.

Referenced by StressPBC::CalculateIonIonStress(), StressPBC::evalConsts_AB(), StressPBC::evaluateLR_AB(), StressPBC::initBreakup(), and StressPBC::makeClone().

◆ PtclTarg

ParticleSet& PtclTarg

source particle set

Definition at line 35 of file StressPBC.h.

Referenced by StressPBC::CalculateIonIonStress(), StressPBC::evalConsts_AB(), StressPBC::evaluate(), and StressPBC::StressPBC().

◆ Qat

std::vector<RealType> Qat

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

Definition at line 60 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), StressPBC::evaluateSR_AB(), and StressPBC::initBreakup().

◆ Qspec

std::vector<RealType> Qspec

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

Definition at line 64 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), StressPBC::evaluateLR_AB(), and StressPBC::initBreakup().

◆ stress_ee_const

SymTensor<RealType, OHMMS_DIM> stress_ee_const

Definition at line 28 of file StressPBC.h.

Referenced by StressPBC::CalculateIonIonStress(), StressPBC::evaluate(), StressPBC::makeClone(), and StressPBC::StressPBC().

◆ stress_eI_const

SymTensor<RealType, OHMMS_DIM> stress_eI_const

Definition at line 29 of file StressPBC.h.

Referenced by StressPBC::CalculateIonIonStress(), StressPBC::evaluate(), StressPBC::makeClone(), and StressPBC::StressPBC().

◆ Zat

std::vector<RealType> Zat

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

Definition at line 58 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), StressPBC::evaluateSR_AB(), and StressPBC::initBreakup().

◆ Zspec

std::vector<RealType> Zspec

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

Definition at line 62 of file StressPBC.h.

Referenced by StressPBC::evalConsts_AB(), StressPBC::evaluateLR_AB(), and StressPBC::initBreakup().

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

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

Public Types

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ LRHandlerType

Constructor & Destructor Documentation

◆ StressPBC()

Member Function Documentation

◆ addObservables()

◆ CalculateIonIonStress()

◆ evalConsts_AA()

◆ evalConsts_AB()

◆ evaluate()

◆ evaluateKineticSymTensor()

◆ evaluateLR_AA()

◆ evaluateLR_AB()

◆ evaluateSR_AA()

◆ evaluateSR_AB()

◆ get()

◆ getClassName()

◆ initBreakup()

◆ makeClone()

◆ put()

◆ registerObservables()

◆ resetTargetParticleSet()

◆ setObservables()

◆ setParticlePropertyList()

Member Data Documentation

◆ AA

◆ ee_table_index

◆ ei_table_index

◆ firstTimeStress

◆ ii_table_index

◆ NofSpeciesA

◆ NofSpeciesB

◆ NptclA

◆ NptclB

◆ NumSpeciesA

◆ NumSpeciesB

◆ Psi

◆ PtclA

◆ PtclTarg

◆ Qat

◆ Qspec

◆ stress_ee_const

◆ stress_eI_const

◆ Zat

◆ Zspec