This class allows one to read in an arbitrary external potential. More...

Inheritance diagram for GridExternalPotential:

Collaboration diagram for GridExternalPotential:

Public Member Functions
	GridExternalPotential (ParticleSet &P)

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

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

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

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

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

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

Return_t	evaluate (ParticleSet &P, std::vector< NonLocalData > &Txy)

void	contributeParticleQuantities () override

void	checkoutParticleQuantities (TraceManager &tm) override

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

virtual void	setParticlePropertyList (PropertySetType &plist, int offset)

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...

Private Member Functions
Return_t	evaluate_sp (ParticleSet &P)

Private Attributes
const ParticleSet &	ps_

std::shared_ptr< UBspline_3d_d >	spline_data_

Array< TraceReal, 1 > *	v_sample_
	single particle trace sample array 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 > >

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_

Detailed Description

This class allows one to read in an arbitrary external potential.

Definition at line 27 of file GridExternalPotential.h.

Constructor & Destructor Documentation

◆ GridExternalPotential()

GridExternalPotential ( ParticleSet & P )

Definition at line 21 of file GridExternalPotential.cpp.

References OperatorBase::oneBodyQuantumDomain(), OperatorBase::POTENTIAL, and OperatorBase::setEnergyDomain().

                                                            : ps_(P)
 {
   setEnergyDomain(POTENTIAL);
   oneBodyQuantumDomain(P);
 }

Member Function Documentation

◆ checkoutParticleQuantities()

void checkoutParticleQuantities ( TraceManager & tm )

overridevirtual

Reimplemented from OperatorBase.

Definition at line 144 of file GridExternalPotential.cpp.

References TraceManager::checkout_real(), OperatorBase::name_, GridExternalPotential::ps_, OperatorBase::request_, TraceRequest::streaming_array(), OperatorBase::streaming_particles_, and GridExternalPotential::v_sample_.

 {
   streaming_particles_ = request_.streaming_array(name_);
   if (streaming_particles_)
     v_sample_ = tm.checkout_real<1>(name_, ps_);
 }

◆ contributeParticleQuantities()

void contributeParticleQuantities ( )

overridevirtual

Reimplemented from OperatorBase.

Definition at line 142 of file GridExternalPotential.cpp.

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

142 { 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 ( )

overridevirtual

Reimplemented from OperatorBase.

Definition at line 151 of file GridExternalPotential.cpp.

References OperatorBase::streaming_particles_, and GridExternalPotential::v_sample_.

 {
   if (streaming_particles_)
     delete v_sample_;
 }

◆ evaluate() [1/2]

GridExternalPotential::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 112 of file GridExternalPotential.cpp.

References GridExternalPotential::evaluate_sp(), ParticleSet::getLattice(), ParticleSet::getTotalNum(), ParticleSet::R, GridExternalPotential::spline_data_, OperatorBase::streaming_particles_, and OperatorBase::value_.

Referenced by GridExternalPotential::evaluate().

 {
 #if !defined(REMOVE_TRACEMANAGER)
   if (streaming_particles_)
     value_ = evaluate_sp(P);
   else
   {
 #endif
     value_ = 0.0;
     for (int i = 0; i < P.getTotalNum(); ++i)
     {
       PosType r = P.R[i];
       P.getLattice().applyMinimumImage(r);
       double val = 0.0;
       eval_UBspline_3d_d(spline_data_.get(), r[0], r[1], r[2], &val);
 
       value_ += val;
     }
 #if !defined(REMOVE_TRACEMANAGER)
   }
 #endif
   return value_;
 }

◆ evaluate() [2/2]

GridExternalPotential::Return_t evaluate	(	ParticleSet &	P,
		std::vector< NonLocalData > &	Txy
	)

Definition at line 136 of file GridExternalPotential.cpp.

References GridExternalPotential::evaluate().

 {
   return evaluate(P);
 }

◆ evaluate_sp()

GridExternalPotential::Return_t evaluate_sp ( ParticleSet & P )

private

Definition at line 157 of file GridExternalPotential.cpp.

References qmcplusplus::dot(), ParticleSet::getTotalNum(), ParticleSet::R, GridExternalPotential::v_sample_, and OperatorBase::value_.

Referenced by GridExternalPotential::evaluate().

 {
   Array<TraceReal, 1>& V_samp = *v_sample_;
   value_                      = 0.0;
   for (int i = 0; i < P.getTotalNum(); ++i)
   {
     PosType r   = P.R[i];
     RealType v1 = dot(r, r);
     V_samp(i)   = v1;
     value_ += v1;
   }
   return value_;
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 99 of file GridExternalPotential.cpp.

 {
   os << "External grid potential" << std::endl;
   return true;
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 32 of file GridExternalPotential.h.

32 { return "GridExternalPotential"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 106 of file GridExternalPotential.cpp.

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

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 27 of file GridExternalPotential.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), Array< T, D, ALLOC >::data(), hdf_archive::open(), OhmmsAttributeSet::put(), hdf_archive::read(), GridExternalPotential::spline_data_, and qmcplusplus::sqrt().

 {
   using std::sqrt;
 
 
   OhmmsAttributeSet attrib;
 
   /*
     Future update must include differing grid sizes in the x, y, and z directions. 
 
     Everything is the same size for now.
   */
 
   Ugrid grid;
   grid.start = -2.0;
   grid.end   = 2.0;
   grid.num   = 11;
   BCtype_d BC;
   BC.lCode = NATURAL;
   BC.rCode = NATURAL;
   std::string file_name;
   std::string dataset_name;
   bool pbc;
 
   attrib.add(grid.start, "start");
   attrib.add(grid.end, "end");
   attrib.add(grid.num, "num");
   attrib.add(file_name, "file_name");
   attrib.add(dataset_name, "dataset_name");
   attrib.add(pbc, "pbc");
   attrib.put(cur);
 
   double delta = (grid.end - grid.start) / (grid.num - 1);
 
 
   if (pbc)
   {
     BC.lCode = PERIODIC;
     BC.rCode = PERIODIC;
     delta    = (grid.end - grid.start) / (grid.num);
   }
 
   Array<double, 3> data(grid.num, grid.num, grid.num);
 
   hdf_archive hin;
   bool read_okay = hin.open(file_name, H5F_ACC_RDONLY);
   if (!read_okay)
   {
     app_log() << "Failed to open HDF5 file: " << file_name << "." << std::endl;
   }
   else
   {
     app_log() << "    ==============================\n"
               << "    Information of grid:\n"
               << "    Grid start: " << grid.start << std::endl
               << "    Grid end: " << grid.end << std::endl
               << "    Grid num: " << grid.num << std::endl
               << "    Grid delta: " << delta << std::endl
               << "    Grid file_name: " << file_name << std::endl
               << "    Grid dataset_name: " << dataset_name << std::endl
               << "    Periodic: " << pbc << std::endl
               << "    ==============================\n";
   }
 
   hin.read(data, dataset_name);
 
   spline_data_.reset(create_UBspline_3d_d(grid, grid, grid, BC, BC, BC, data.data()), destroy_Bspline);
 
   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 34 of file GridExternalPotential.h.

34 {}

Member Data Documentation

◆ ps_

const ParticleSet& ps_

private

Definition at line 58 of file GridExternalPotential.h.

Referenced by GridExternalPotential::checkoutParticleQuantities().

◆ spline_data_

std::shared_ptr<UBspline_3d_d> spline_data_

private

Definition at line 60 of file GridExternalPotential.h.

Referenced by GridExternalPotential::evaluate(), and GridExternalPotential::put().

◆ v_sample_

Array<TraceReal, 1>* v_sample_

private

single particle trace sample array

Definition at line 64 of file GridExternalPotential.h.

Referenced by GridExternalPotential::checkoutParticleQuantities(), GridExternalPotential::deleteParticleQuantities(), and GridExternalPotential::evaluate_sp().

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ GridExternalPotential()

Member Function Documentation

◆ checkoutParticleQuantities()

◆ contributeParticleQuantities()

◆ deleteParticleQuantities()

◆ evaluate() [1/2]

◆ evaluate() [2/2]

◆ evaluate_sp()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ resetTargetParticleSet()

Member Data Documentation

◆ ps_

◆ spline_data_

◆ v_sample_