Inheritance diagram for BareForce:

Collaboration diagram for BareForce:

Public Member Functions
	BareForce (ParticleSet &ions, ParticleSet &elns)

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

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

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

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
	default implementation to add named values to the property list 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

bool	put (xmlNodePtr cur) override
	Do nothing. More...

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

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

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

Private Attributes
const int	d_ei_id_

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	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 BareForce.h.

Constructor & Destructor Documentation

◆ BareForce()

BareForce	(	ParticleSet &	ions,
		ParticleSet &	elns
	)

Definition at line 24 of file BareForce.cpp.

References OperatorBase::name_, and ForceBase::prefix_.

                                                          : ForceBase(ions, elns), d_ei_id_(elns.addTable(ions))
 {
   name_   = "HF_Force_Base";
   prefix_ = "HFBase";
 }

Member Function Documentation

◆ addObservables()

void addObservables	(	PropertySetType &	plist,
		BufferType &	collectables
	)

overridevirtual

default implementation to add named values to the property list

Parameters

plist	RecordNameProperty
collectables	Observables that are accumulated by evaluate

Reimplemented from OperatorBase.

Definition at line 44 of file BareForce.cpp.

References ForceBase::addObservablesF(), ForceBase::first_force_index_, and OperatorBase::my_index_.

 {
   addObservablesF(plist);
   my_index_ = first_force_index_;
 }

◆ evaluate()

BareForce::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 54 of file BareForce.cpp.

References BareForce::d_ei_id_, ForceBase::forces_, ForceBase::forces_ion_ion_, ParticleSet::getDistTableAB(), ForceBase::ions_, ForceBase::tries_, and ParticleSet::Z.

Referenced by qmcplusplus::TEST_CASE().

 {
   forces_                                   = forces_ion_ion_;
   const auto& d_ab                          = P.getDistTableAB(d_ei_id_);
   const ParticleSet::Scalar_t* restrict Zat = ions_.Z.first_address();
   const ParticleSet::Scalar_t* restrict Qat = P.Z.first_address();
   //Loop over distinct eln-ion pairs
   for (int jat = 0; jat < d_ab.targets(); jat++)
   {
     const auto& ab_dist  = d_ab.getDistRow(jat);
     const auto& ab_displ = d_ab.getDisplRow(jat);
     for (int iat = 0; iat < d_ab.sources(); iat++)
     {
       Real rinv = 1.0 / ab_dist[iat];
       Real r3zz = Qat[jat] * Zat[iat] * rinv * rinv * rinv;
       forces_[iat] += r3zz * ab_displ[iat];
     }
   }
   tries_++;
   return 0.0;
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 87 of file BareForce.cpp.

References ForceBase::pair_name_.

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

◆ getClassName()

std::string getClassName ( ) const

overridevirtual

return class name

Implements OperatorBase.

Definition at line 30 of file BareForce.cpp.

30 { return "BareForce"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 34 of file BareForce.cpp.

 {
   return std::make_unique<BareForce>(*this);
 }

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

Do nothing.

Implements OperatorBase.

Definition at line 76 of file BareForce.cpp.

References OhmmsAttributeSet::add(), ForceBase::add_ion_ion_, 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");
   return true;
 }

◆ registerObservables()

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

overridevirtual

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 39 of file BareForce.cpp.

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 32 of file BareForce.cpp.

32 {}

◆ setObservables()

void setObservables ( PropertySetType & plist )

overridevirtual

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 50 of file BareForce.cpp.

References ForceBase::setObservablesF().

50 { setObservablesF(plist); }

qmcplusplus::ForceBase::setObservablesF

void setObservablesF(QMCTraits::PropertySetType &plist)

Definition: ForceBase.cpp:86

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

overridevirtual

Reimplemented from OperatorBase.

Definition at line 52 of file BareForce.cpp.

References ForceBase::setParticleSetF().

52 { setParticleSetF(plist, offset); }

qmcplusplus::ForceBase::setParticleSetF

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

Definition: ForceBase.cpp:113

Member Data Documentation

◆ d_ei_id_

const int d_ei_id_

private

Definition at line 54 of file BareForce.h.

Referenced by BareForce::evaluate().

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

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

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ BareForce()

Member Function Documentation

◆ addObservables()

◆ evaluate()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ registerObservables()

◆ resetTargetParticleSet()

◆ setObservables()

◆ setParticlePropertyList()

Member Data Documentation

◆ d_ei_id_