Inheritance diagram for DensityEstimator:

Collaboration diagram for DensityEstimator:

Public Member Functions
	DensityEstimator (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	addObservables (PropertySetType &plist)

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

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

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
	check xml elements 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	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	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
void	resize ()
	resize the internal data More...

int	getGridIndex (int i, int j, int k) const noexcept
	Get the linearized grid Index object from 3D coordinates. More...

Private Attributes
bool	periodic_
	true if any direction of a supercell is periodic More...

TinyVector< int, OHMMS_DIM+1 >	num_grids_
	number of grids More...

TinyVector< RealType, OHMMS_DIM >	delta_
	bin size More...

TinyVector< RealType, OHMMS_DIM >	delta_inv_
	inverse More...

TinyVector< RealType, OHMMS_DIM >	scale_factor_
	scaling factor for conversion More...

TinyVector< RealType, OHMMS_DIM >	density_min_
	lower bound More...

TinyVector< RealType, OHMMS_DIM >	density_max_
	upper bound More...

std::string	prefix
	name of the density data 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	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_

Detailed Description

Definition at line 28 of file DensityEstimator.h.

Constructor & Destructor Documentation

◆ DensityEstimator()

DensityEstimator ( ParticleSet & elns )

Definition at line 34 of file DensityEstimator.cpp.

References OperatorBase::COLLECTABLE, DensityEstimator::density_max_, ParticleSet::getLattice(), OHMMS_DIM, DensityEstimator::periodic_, DensityEstimator::scale_factor_, qmcplusplus::SUPERCELL_OPEN, and OperatorBase::update_mode_.

 {
   update_mode_.set(COLLECTABLE, 1);
   periodic_ = (elns.getLattice().SuperCellEnum != SUPERCELL_OPEN);
   for (int dim = 0; dim < OHMMS_DIM; ++dim)
   {
     density_max_[dim]  = elns.getLattice().Length[dim];
     scale_factor_[dim] = 1.0 / elns.getLattice().Length[dim];
   }
 }

Member Function Documentation

◆ addObservables() [1/2]

void addObservables ( PropertySetType & plist )

Definition at line 91 of file DensityEstimator.cpp.

91 {}

◆ addObservables() [2/2]

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 93 of file DensityEstimator.cpp.

References PooledData< T >::add(), PooledData< T >::current(), OperatorBase::my_index_, DensityEstimator::num_grids_, and OHMMS_DIM.

 {
   //current index
   my_index_ = collectables.current();
   std::vector<RealType> tmp(num_grids_[OHMMS_DIM]);
   collectables.add(tmp.begin(), tmp.end());
 }

◆ evaluate()

DensityEstimator::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 49 of file DensityEstimator.cpp.

References ParticleSet::Collectables, DensityEstimator::delta_inv_, DensityEstimator::density_min_, qmcplusplus::floor(), DensityEstimator::getGridIndex(), ParticleSet::getLattice(), ParticleSet::getTotalNum(), OHMMS_DIM, DensityEstimator::periodic_, ParticleSet::R, DensityEstimator::scale_factor_, OperatorBase::t_walker_, and Walker< t_traits, p_traits >::Weight.

Referenced by qmcplusplus::TEST_CASE().

 {
   if (t_walker_ == nullptr)
   {
     throw std::invalid_argument("calling DensityEstimator::evaluate needs the weight of the walkers");
   }
 
   const RealType wgt = t_walker_->Weight;
 
   if (periodic_)
   {
     for (int iat = 0; iat < P.getTotalNum(); ++iat)
     {
       PosType ru;
       ru    = P.getLattice().toUnit(P.R[iat]);
       int i = static_cast<int>(delta_inv_[0] * (ru[0] - std::floor(ru[0])));
       int j = static_cast<int>(delta_inv_[1] * (ru[1] - std::floor(ru[1])));
       int k = static_cast<int>(delta_inv_[2] * (ru[2] - std::floor(ru[2])));
       P.Collectables[getGridIndex(i, j, k)] += wgt; //1.0;
     }
   }
   else
   {
     for (int iat = 0; iat < P.getTotalNum(); ++iat)
     {
       PosType ru;
       for (int dim = 0; dim < OHMMS_DIM; dim++)
       {
         ru[dim] = (P.R[iat][dim] - density_min_[dim]) * scale_factor_[dim];
       }
       if (ru[0] > 0.0 && ru[1] > 0.0 && ru[2] > 0.0 && ru[0] < 1.0 && ru[1] < 1.0 && ru[2] < 1.0)
       {
         int i = static_cast<int>(delta_inv_[0] * (ru[0] - std::floor(ru[0])));
         int j = static_cast<int>(delta_inv_[1] * (ru[1] - std::floor(ru[1])));
         int k = static_cast<int>(delta_inv_[2] * (ru[2] - std::floor(ru[2])));
         P.Collectables[getGridIndex(i, j, k)] += wgt; //1.0;
       }
     }
   }
   return 0.0;
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 146 of file DensityEstimator.cpp.

References DensityEstimator::delta_, and OperatorBase::name_.

 {
   os << name_ << " bin =" << delta_ << " bohrs " << std::endl;
   return true;
 }

◆ getClassName()

std::string getClassName ( ) const

overridevirtual

return class name

Implements OperatorBase.

Definition at line 45 of file DensityEstimator.cpp.

Referenced by qmcplusplus::TEST_CASE().

45 { return "DensityEstimator"; }

◆ getGridIndex()

int getGridIndex	(	int	i,
		int	j,
		int	k
	)		const

privatenoexcept

Get the linearized grid Index object from 3D coordinates.

Parameters

i	x-index
j	y-index
k	k-index

Returns: int linearized index

Definition at line 173 of file DensityEstimator.cpp.

Referenced by DensityEstimator::evaluate().

 {
   return my_index_ + k + num_grids_[2] * (j + num_grids_[1] * i);
 }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 152 of file DensityEstimator.cpp.

 {
   //default constructor is sufficient
   return std::make_unique<DensityEstimator>(*this);
 }

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

check xml elements

Implements OperatorBase.

Definition at line 120 of file DensityEstimator.cpp.

References OhmmsAttributeSet::add(), DensityEstimator::delta_, DensityEstimator::density_max_, DensityEstimator::density_min_, OHMMS_DIM, DensityEstimator::periodic_, OhmmsAttributeSet::put(), DensityEstimator::resize(), and DensityEstimator::scale_factor_.

 {
   delta_ = 0.1;
   std::vector<double> delta;
   std::string debug("no");
   std::string potential("no");
   OhmmsAttributeSet attrib;
   attrib.add(debug, "debug");
   attrib.add(potential, "potential");
   attrib.add(density_min_[0], "x_min");
   attrib.add(density_min_[1], "y_min");
   attrib.add(density_min_[2], "z_min");
   attrib.add(density_max_[0], "x_max");
   attrib.add(density_max_[1], "y_max");
   attrib.add(density_max_[2], "z_max");
   attrib.add(delta_, "delta");
   attrib.put(cur);
   if (!periodic_)
   {
     for (int dim = 0; dim < OHMMS_DIM; ++dim)
       scale_factor_[dim] = 1.0 / (density_max_[dim] - density_min_[dim]);
   }
   resize();
   return true;
 }

◆ registerCollectables()

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

overridevirtual

Reimplemented from OperatorBase.

Definition at line 101 of file DensityEstimator.cpp.

References OperatorBase::my_index_, OperatorBase::name_, DensityEstimator::num_grids_, and OHMMS_DIM.

 {
   int loc = h5desc.size();
   std::vector<int> ng(OHMMS_DIM);
   for (int i = 0; i < OHMMS_DIM; ++i)
     ng[i] = num_grids_[i];
   h5desc.emplace_back(hdf_path{name_});
   auto& h5o = h5desc.back();
   h5o.set_dimensions(ng, my_index_);
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 47 of file DensityEstimator.cpp.

Referenced by qmcplusplus::TEST_CASE().

47 {}

◆ resize()

void resize ( )

private

resize the internal data

The argument list is not completed

Definition at line 158 of file DensityEstimator.cpp.

References APP_ABORT, qmcplusplus::app_log(), DensityEstimator::delta_, DensityEstimator::delta_inv_, DensityEstimator::num_grids_, and OHMMS_DIM.

Referenced by DensityEstimator::put().

 {
   for (int i = 0; i < OHMMS_DIM; ++i)
   {
     delta_inv_[i] = 1.0 / delta_[i];
     num_grids_[i] = static_cast<int>(delta_inv_[i]);
     if (num_grids_[i] < 2)
     {
       APP_ABORT("DensityEstimator::resize invalid bin size");
     }
   }
   app_log() << " DensityEstimator bin_size= " << num_grids_ << " delta = " << delta_ << std::endl;
   num_grids_[OHMMS_DIM] = num_grids_[0] * num_grids_[1] * num_grids_[2];
 }

◆ 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 112 of file DensityEstimator.cpp.

112 {}

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

overridevirtual

Reimplemented from OperatorBase.

Definition at line 114 of file DensityEstimator.cpp.

114 {}

Member Data Documentation

◆ delta_

TinyVector<RealType, OHMMS_DIM> delta_

private

bin size

Definition at line 54 of file DensityEstimator.h.

Referenced by DensityEstimator::get(), DensityEstimator::put(), and DensityEstimator::resize().

◆ delta_inv_

TinyVector<RealType, OHMMS_DIM> delta_inv_

private

inverse

Definition at line 56 of file DensityEstimator.h.

Referenced by DensityEstimator::evaluate(), and DensityEstimator::resize().

◆ density_max_

TinyVector<RealType, OHMMS_DIM> density_max_

private

upper bound

Definition at line 62 of file DensityEstimator.h.

Referenced by DensityEstimator::DensityEstimator(), and DensityEstimator::put().

◆ density_min_

TinyVector<RealType, OHMMS_DIM> density_min_

private

lower bound

Definition at line 60 of file DensityEstimator.h.

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

◆ num_grids_

TinyVector<int, OHMMS_DIM + 1> num_grids_

private

number of grids

Definition at line 52 of file DensityEstimator.h.

Referenced by DensityEstimator::addObservables(), DensityEstimator::registerCollectables(), and DensityEstimator::resize().

◆ periodic_

bool periodic_

private

true if any direction of a supercell is periodic

Definition at line 50 of file DensityEstimator.h.

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

◆ prefix

std::string prefix

private

name of the density data

Definition at line 64 of file DensityEstimator.h.

◆ scale_factor_

TinyVector<RealType, OHMMS_DIM> scale_factor_

private

scaling factor for conversion

Definition at line 58 of file DensityEstimator.h.

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

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ DensityEstimator()

Member Function Documentation

◆ addObservables() [1/2]

◆ addObservables() [2/2]

◆ evaluate()

◆ get()

◆ getClassName()

◆ getGridIndex()

◆ makeClone()

◆ put()

◆ registerCollectables()

◆ resetTargetParticleSet()

◆ resize()

◆ setObservables()

◆ setParticlePropertyList()

Member Data Documentation

◆ delta_

◆ delta_inv_

◆ density_max_

◆ density_min_

◆ num_grids_

◆ periodic_

◆ prefix

◆ scale_factor_