Inheritance diagram for EnergyDensityEstimator:

Collaboration diagram for EnergyDensityEstimator:

Public Types
using	Point = ReferencePoints::Point

using	PSPool = std::map< std::string, const std::unique_ptr< ParticleSet > >

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 PtclOnLatticeTraits
using	ParticleLayout = CrystalLattice< OHMMS_PRECISION, OHMMS_DIM >

using	QTFull = QMCTraits::QTFull

using	Index_t = int

using	Scalar_t = QTFull::RealType

using	Complex_t = QTFull::ComplexType

using	SingleParticleIndex = ParticleLayout::SingleParticleIndex

using	SingleParticlePos = ParticleLayout::SingleParticlePos

using	Tensor_t = ParticleLayout::Tensor_t

using	ParticleIndex = ParticleAttrib< Index_t >

using	ParticleScalar = ParticleAttrib< Scalar_t >

using	ParticlePos = ParticleAttrib< SingleParticlePos >

using	ParticleTensor = ParticleAttrib< Tensor_t >

using	ParticleGradient = ParticleAttrib< QTFull::GradType >

using	ParticleLaplacian = ParticleAttrib< QTFull::ValueType >

using	SingleParticleValue = QTFull::ValueType

Public Member Functions
	EnergyDensityEstimator (const PSPool &PSP, const std::string &defaultKE)

	~EnergyDensityEstimator () override

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	put (xmlNodePtr cur, ParticleSet &P)

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

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

void	write_description (std::ostream &os)

void	write_EDValues (void)

void	write_nonzero_domains (const ParticleSet &P)

void	write_Collectables (std::string &label, int &cnt, ParticleSet &P)

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	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 Types
enum	{ W = 0, T, V, nEDValues }

Private Member Functions
ParticleSet *	get_particleset (std::string &psname)

void	set_ptcl (void)

void	unset_ptcl (void)

void	getRequiredTraces (TraceManager &tm) override
	TODO: add docs. More...

void	contributeScalarQuantities () override

void	checkoutScalarQuantities (TraceManager &tm) override

void	collectScalarQuantities () override

void	deleteScalarQuantities () override

Private Attributes
xmlNodePtr	input_xml

std::string	defKE

const PSPool &	psetpool

ParticleSet *	Pdynamic

ParticleSet *	Pstatic

int	dtable_index

int	nparticles

bool	ion_points

int	nions

int	ion_buffer_offset

Matrix< RealType >	Rion

ReferencePoints	ref

Matrix< RealType >	EDValues

Matrix< RealType >	EDIonValues

int	outside_buffer_offset

std::vector< bool >	particles_outside

std::vector< SpaceGrid * >	spacegrids

ParticlePos	R

int	nsamples

std::vector< RealType >	Zptcl

ParticlePos	Rptcl

TraceSample< TraceReal > *	w_trace

TraceSample< TraceReal > *	Td_trace

CombinedTraceSample< TraceReal > *	Vd_trace

CombinedTraceSample< TraceReal > *	Vs_trace

Additional Inherited Members
Protected Member Functions inherited from OperatorBase
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 25 of file EnergyDensityEstimator.h.

Member Typedef Documentation

◆ Point

using Point = ReferencePoints::Point

Definition at line 28 of file EnergyDensityEstimator.h.

◆ PSPool

using PSPool = std::map<std::string, const std::unique_ptr<ParticleSet> >

Definition at line 29 of file EnergyDensityEstimator.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

private

Enumerator
W
T
V
nEDValues

Definition at line 71 of file EnergyDensityEstimator.h.

   {
     W = 0,
     T,
     V,
     nEDValues
   };

Constructor & Destructor Documentation

◆ EnergyDensityEstimator()

EnergyDensityEstimator	(	const PSPool &	PSP,
		const std::string &	defaultKE
	)

Definition at line 26 of file EnergyDensityEstimator.cpp.

References OperatorBase::COLLECTABLE, EnergyDensityEstimator::defKE, EnergyDensityEstimator::ion_points, EnergyDensityEstimator::nions, EnergyDensityEstimator::nsamples, OperatorBase::request_, TraceRequest::request_array(), TraceRequest::request_scalar(), and OperatorBase::update_mode_.

     : psetpool(PSP), Pdynamic(0), Pstatic(0), w_trace(0), Td_trace(0), Vd_trace(0), Vs_trace(0)
 {
   update_mode_.set(COLLECTABLE, 1);
   defKE      = defaultKE;
   nsamples   = 0;
   ion_points = false;
   nions      = -1;
   request_.request_scalar("weight");
   request_.request_array("Kinetic");
   request_.request_array("LocalPotential");
 }

◆ ~EnergyDensityEstimator()

~EnergyDensityEstimator ( )

override

Definition at line 40 of file EnergyDensityEstimator.cpp.

References qmcplusplus::delete_iter(), and EnergyDensityEstimator::spacegrids.

40 { delete_iter(spacegrids.begin(), spacegrids.end()); }

qmcplusplus::delete_iter

void delete_iter(IT first, IT last)

delete the pointers in [first,last)

Definition: IteratorUtility.h:22

qmcplusplus::EnergyDensityEstimator::spacegrids

std::vector< SpaceGrid * > spacegrids

Definition: EnergyDensityEstimator.h:85

Member Function Documentation

◆ addObservables() [1/2]

void addObservables ( PropertySetType & plist )

inline

Definition at line 37 of file EnergyDensityEstimator.h.

37 {}

◆ 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 457 of file EnergyDensityEstimator.cpp.

References PooledData< T >::add(), EnergyDensityEstimator::ion_buffer_offset, EnergyDensityEstimator::ion_points, OperatorBase::my_index_, EnergyDensityEstimator::nEDValues, EnergyDensityEstimator::nions, EnergyDensityEstimator::outside_buffer_offset, PooledData< T >::size(), and EnergyDensityEstimator::spacegrids.

 {
   my_index_ = collectables.size();
   //allocate space for energy density outside of any spacegrid
   outside_buffer_offset = collectables.size();
   int nvalues           = (int)nEDValues;
   std::vector<RealType> tmp(nvalues);
   collectables.add(tmp.begin(), tmp.end());
   //allocate space for spacegrids
   for (int i = 0; i < spacegrids.size(); i++)
   {
     spacegrids[i]->allocate_buffer_space(collectables);
   }
   if (ion_points)
   {
     ion_buffer_offset = collectables.size();
     nvalues           = nions * ((int)nEDValues);
     std::vector<RealType> tmp2(nvalues);
     collectables.add(tmp2.begin(), tmp2.end());
   }
 }

◆ checkoutScalarQuantities()

void checkoutScalarQuantities ( TraceManager & tm )

inlineoverrideprivatevirtual

Reimplemented from OperatorBase.

Definition at line 107 of file EnergyDensityEstimator.h.

107 {}

◆ collectScalarQuantities()

void collectScalarQuantities ( )

inlineoverrideprivatevirtual

Reimplemented from OperatorBase.

Definition at line 108 of file EnergyDensityEstimator.h.

108 {}

◆ contributeScalarQuantities()

void contributeScalarQuantities ( )

inlineoverrideprivatevirtual

Reimplemented from OperatorBase.

Definition at line 106 of file EnergyDensityEstimator.h.

106 {}

◆ deleteScalarQuantities()

void deleteScalarQuantities ( )

inlineoverrideprivatevirtual

Reimplemented from OperatorBase.

Definition at line 109 of file EnergyDensityEstimator.h.

109 {}

◆ evaluate()

EnergyDensityEstimator::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 257 of file EnergyDensityEstimator.cpp.

 {
   if (have_required_traces_)
   {
     Pdynamic = &P;
     //Collect positions from ParticleSets
     int p = 0;
     {
       const ParticlePos& Rs = Pdynamic->R;
       for (int i = 0; i < Rs.size(); i++)
       {
         R[p] = Rs[i];
         p++;
       }
     }
     if (Pstatic && !ion_points)
     {
       const ParticlePos& Rs = Pstatic->R;
       for (int i = 0; i < Rs.size(); i++)
       {
         R[p] = Rs[i];
         p++;
       }
     }
     if (P.getLattice().SuperCellEnum != SUPERCELL_OPEN)
       P.applyMinimumImage(R);
     //Convert information accumulated in ParticleSets into EnergyDensity quantities
     RealType w = w_trace->sample[0];
     p          = 0;
     {
       Vd_trace->combine();
       const ParticleSet& Ps = *Pdynamic;
       const auto& Ts        = Td_trace->sample;
       const auto& Vs        = Vd_trace->sample;
       for (int i = 0; i < Ps.getTotalNum(); i++)
       {
         EDValues(p, W) = w;
         EDValues(p, T) = w * Ts[i];
         EDValues(p, V) = w * Vs[i];
         p++;
       }
     }
     if (Pstatic)
     {
       Vs_trace->combine();
       const ParticleSet& Ps = *Pstatic;
       const auto& Vs        = Vs_trace->sample;
       if (!ion_points)
         for (int i = 0; i < Ps.getTotalNum(); i++)
         {
           EDValues(p, W) = w;
           EDValues(p, T) = 0.0;
           EDValues(p, V) = w * Vs[i];
           p++;
         }
       else
         for (int i = 0; i < Ps.getTotalNum(); i++)
         {
           EDIonValues(i, W) = w;
           EDIonValues(i, T) = 0.0;
           EDIonValues(i, V) = w * Vs[i];
         }
     }
     //Accumulate energy density in spacegrids
     const auto& dtab(P.getDistTableAB(dtable_index));
     fill(particles_outside.begin(), particles_outside.end(), true);
     for (int i = 0; i < spacegrids.size(); i++)
     {
       SpaceGrid& sg = *spacegrids[i];
       sg.evaluate(R, EDValues, P.Collectables, particles_outside, dtab);
     }
     //Accumulate energy density of particles outside any spacegrid
     int bi, v;
     const int bimax = outside_buffer_offset + (int)nEDValues;
     for (int p = 0; p < particles_outside.size(); p++)
     {
       if (particles_outside[p])
       {
         for (bi = outside_buffer_offset, v = 0; bi < bimax; bi++, v++)
         {
           P.Collectables[bi] += EDValues(p, v);
         }
       }
     }
     if (ion_points)
     {
       // Accumulate energy density for ions at a point field
       bi = ion_buffer_offset;
       for (int i = 0; i < nions; i++)
         for (v = 0; v < (int)nEDValues; v++, bi++)
         {
           P.Collectables[bi] += EDIonValues(i, v);
         }
     }
     nsamples++;
 #if defined(ENERGYDENSITY_CHECK)
     int thread    = omp_get_thread_num();
     using WP      = WalkerProperties::Indexes;
     RealType Eref = P.PropertyList[WP::LOCALENERGY];
     RealType Vref = P.PropertyList[WP::LOCALPOTENTIAL];
     RealType Tref = Eref - Vref;
 #pragma omp critical(edcheck)
     {
       RealType Dsum = 0.0;
       RealType Tsum = 0.0;
       RealType Vsum = 0.0;
       RealType Esum = 0.0;
       for (int p = 0; p < nparticles; p++)
       {
         Dsum += EDValues(p, W);
         Tsum += EDValues(p, T);
         Vsum += EDValues(p, V);
       }
       if (ion_points)
         for (int i = 0; i < nions; i++)
         {
           Dsum += EDIonValues(i, W);
           Tsum += EDIonValues(i, T);
           Vsum += EDIonValues(i, V);
         }
       Esum           = Tsum + Vsum;
       static int cnt = 0;
       //app_log()<<"eval ED Dsum"<<cnt<<" "<<Dsum<< std::endl;
       app_log() << thread << " eval ED " << cnt << " " << Tsum << " " << Vsum << " " << Esum << std::endl;
       int nvals = (int)nEDValues;
       RealType edvals[nvals];
       RealType edtmp[nvals];
       for (int v = 0; v < nvals; v++)
         edvals[v] = 0.0;
       for (int i = 0; i < spacegrids.size(); i++)
       {
         SpaceGrid& sg = *spacegrids[i];
         sg.sum(P.Collectables, edtmp);
         for (int v = 0; v < nvals; v++)
           edvals[v] += edtmp[v];
       }
       for (int v = 0; v < nvals; v++)
         edvals[v] += P.Collectables[outside_buffer_offset + v];
       if (ion_points)
       {
         for (int i = 0; i < nions; i++)
           for (int v = 0; v < nvals; v++)
             edvals[v] += P.Collectables[ion_buffer_offset + i * nvals + v];
       }
       //app_log()<<"eval ES Dsum"<<cnt<<" "<<edvals[W]<< std::endl;
       app_log() << thread << " eval ES " << cnt << " " << edvals[T] << " " << edvals[V] << " " << edvals[T] + edvals[V]
                 << std::endl;
       app_log() << thread << " ref  E  " << cnt << " " << Tref << " " << Vref << " " << Eref << std::endl;
       cnt++;
     }
 #endif
     //APP_ABORT("EnergyDensityEstimator::evaluate");
   }
 
   return 0.0;
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 241 of file EnergyDensityEstimator.cpp.

References APP_ABORT.

 {
   os << "EDM replace this " << std::endl;
   APP_ABORT("EnergyDensityEstimator::get");
   return true;
 }

◆ get_particleset()

ParticleSet * get_particleset ( std::string & psname )

private

Definition at line 193 of file EnergyDensityEstimator.cpp.

References APP_ABORT, qmcplusplus::app_log(), and EnergyDensityEstimator::psetpool.

Referenced by EnergyDensityEstimator::put().

 {
   auto pit(psetpool.find(psname));
   if (pit == psetpool.end())
   {
     app_log() << "  ParticleSet " << psname << " does not exist" << std::endl;
     APP_ABORT("EnergyDensityEstimator::put");
   }
   return pit->second.get();
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 34 of file EnergyDensityEstimator.h.

34 { return "EnergyDensityEstimator"; }

◆ getRequiredTraces()

void getRequiredTraces ( TraceManager & tm )

overrideprivatevirtual

TODO: add docs.

Parameters

tm

Reimplemented from OperatorBase.

Definition at line 205 of file EnergyDensityEstimator.cpp.

References TraceManager::get_real_combined_trace(), TraceManager::get_real_trace(), OperatorBase::have_required_traces_, omp_get_thread_num(), EnergyDensityEstimator::Pdynamic, EnergyDensityEstimator::Pstatic, EnergyDensityEstimator::Td_trace, EnergyDensityEstimator::Vd_trace, EnergyDensityEstimator::Vs_trace, and EnergyDensityEstimator::w_trace.

 {
   bool write = omp_get_thread_num() == 0;
   w_trace    = tm.get_real_trace("weight");
   Td_trace   = tm.get_real_trace(*Pdynamic, "Kinetic");
   Vd_trace   = tm.get_real_combined_trace(*Pdynamic, "LocalPotential");
   if (Pstatic)
     Vs_trace = tm.get_real_combined_trace(*Pstatic, "LocalPotential");
   have_required_traces_ = true;
 }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 529 of file EnergyDensityEstimator.cpp.

References qmcplusplus::app_log(), EnergyDensityEstimator::defKE, EnergyDensityEstimator::input_xml, omp_get_thread_num(), and EnergyDensityEstimator::psetpool.

 {
   bool write = omp_get_thread_num() == 0;
   if (write)
     app_log() << "EnergyDensityEstimator::makeClone" << std::endl;
 
   std::unique_ptr<EnergyDensityEstimator> edclone = std::make_unique<EnergyDensityEstimator>(psetpool, defKE);
   edclone->put(input_xml, qp);
   //int thread = omp_get_thread_num();
   //app_log()<<thread<<"make edclone"<< std::endl;
   //edclone->Pdynamic = Pdynamic->get_clone(thread);
   //edclone->Pstatic  = Pstatic->get_clone(thread);
   return edclone;
 }

◆ put() [1/2]

bool put ( xmlNodePtr cur )

overridevirtual

check xml elements

Implements OperatorBase.

Definition at line 52 of file EnergyDensityEstimator.cpp.

Referenced by EnergyDensityEstimator::put().

 {
   input_xml = cur;
   //initialize simple xml attributes
   name_ = "EnergyDensity";
   std::string dyn, stat = "";
   ion_points = false;
   OhmmsAttributeSet attrib;
   attrib.add(name_, "name");
   attrib.add(dyn, "dynamic");
   attrib.add(stat, "static");
   attrib.add(ion_points, "ion_points");
   attrib.put(cur);
   //collect particle sets
   if (!Pdynamic)
     Pdynamic = get_particleset(dyn);
   if (Pdynamic->hasSK())
     Pdynamic->turnOnPerParticleSK();
   nparticles = Pdynamic->getTotalNum();
   std::vector<ParticleSet*> Pref;
   if (stat == "")
   {
     Pstatic      = 0;
     dtable_index = -1;
   }
   else
   {
     Pstatic = get_particleset(stat);
     if (Pstatic->hasSK())
       Pstatic->turnOnPerParticleSK();
     dtable_index = Pdynamic->addTable(*Pstatic);
     Pref.resize(1);
     Pref[0] = Pstatic;
     if (!ion_points)
       nparticles += Pstatic->getTotalNum();
     else
       nions = Pstatic->getTotalNum();
   }
   //size arrays
   R.resize(nparticles);
   EDValues.resize(nparticles, nEDValues);
   if (ion_points)
   {
     EDIonValues.resize(nions, nEDValues);
     Rion.resize(nions, DIM);
     for (int i = 0; i < nions; i++)
       for (int d = 0; d < DIM; d++)
         Rion(i, d) = Pstatic->R[i][d];
   }
   particles_outside.resize(nparticles);
   fill(particles_outside.begin(), particles_outside.end(), true);
   //read xml element contents
   xmlNodePtr element;
   bool stop = false;
   //initialize reference points
   app_log() << "Initializing reference points" << std::endl;
   bool has_ref = false;
   element      = cur->children;
   while (element != NULL)
   {
     std::string name((const char*)element->name);
     if (name == "reference_points")
     {
       if (has_ref)
       {
         APP_ABORT("EnergyDensityEstimator::put: EDE can only have one instance of reference_points.");
       }
       else
       {
         bool ref_succeeded = ref.put(element, *Pdynamic, Pref);
         stop               = stop || !ref_succeeded;
         has_ref            = true;
       }
     }
     element = element->next;
   }
   if (!has_ref)
   {
     bool ref_succeeded = ref.put(*Pdynamic, Pref);
     stop               = stop || !ref_succeeded;
   }
   //initialize grids or other cell partitions
   bool periodic = Pdynamic->getLattice().SuperCellEnum != SUPERCELL_OPEN;
   bool grid_succeeded;
   element     = cur->children;
   int nvalues = (int)nEDValues;
   while (element != NULL)
   {
     std::string name = (const char*)element->name;
     if (name == "spacegrid")
     {
       SpaceGrid* sg = new SpaceGrid(nvalues);
       spacegrids.push_back(sg);
       if (Pstatic)
       {
         set_ptcl();
         grid_succeeded = sg->put(element, ref.points, Rptcl, Zptcl, Pdynamic->getTotalNum(), periodic, false);
         unset_ptcl();
       }
       else
         grid_succeeded = sg->put(element, ref.points, periodic, false);
       stop = stop || !grid_succeeded;
     }
     element = element->next;
   }
   if (stop == true)
   {
     APP_ABORT("EnergyDensityEstimator::put");
   }
   return true;
 }

◆ put() [2/2]

bool put	(	xmlNodePtr	cur,
		ParticleSet &	P
	)

Definition at line 43 of file EnergyDensityEstimator.cpp.

References EnergyDensityEstimator::Pdynamic, and EnergyDensityEstimator::put().

 {
   Pdynamic = &Pdyn;
   return put(cur);
 }

◆ registerCollectables()

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

overridevirtual

Reimplemented from OperatorBase.

Definition at line 480 of file EnergyDensityEstimator.cpp.

 {
   hdf_path hdf_name{name_};
   h5desc.emplace_back(hdf_name / "variables");
   auto& oh = h5desc.back();
   oh.addProperty(const_cast<int&>(nparticles), "nparticles", file);
   int nspacegrids = spacegrids.size();
   oh.addProperty(const_cast<int&>(nspacegrids), "nspacegrids", file);
   oh.addProperty(const_cast<int&>(nsamples), "nsamples", file);
   if (ion_points)
   {
     oh.addProperty(const_cast<int&>(nions), "nions", file);
     oh.addProperty(const_cast<Matrix<RealType>&>(Rion), "ion_positions", file);
   }
 
   ref.save(h5desc, file);
   h5desc.emplace_back(hdf_name / "outside");
   auto& ohOutside = h5desc.back();
   std::vector<int> ng(1);
   ng[0] = (int)nEDValues;
   ohOutside.set_dimensions(ng, outside_buffer_offset);
   for (int i = 0; i < spacegrids.size(); i++)
   {
     SpaceGrid& sg = *spacegrids[i];
     sg.registerCollectables(h5desc, file, i);
   }
   if (ion_points)
   {
     std::vector<int> ng2(2);
     ng2[0] = nions;
     ng2[1] = (int)nEDValues;
 
     h5desc.emplace_back(hdf_name / "ions");
     auto& ohIons = h5desc.back();
     ohIons.set_dimensions(ng2, ion_buffer_offset);
   }
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 249 of file EnergyDensityEstimator.cpp.

 {
   //remains empty
 }

◆ set_ptcl()

void set_ptcl ( void )

private

Definition at line 165 of file EnergyDensityEstimator.cpp.

References SpeciesSet::addAttribute(), ParticleSet::applyMinimumImage(), ParticleSet::getLattice(), ParticleSet::getSpeciesSet(), ParticleSet::getTotalNum(), ParticleSet::GroupID, qmcplusplus::if(), EnergyDensityEstimator::Pstatic, ParticleSet::R, Vector< T, Alloc >::resize(), EnergyDensityEstimator::Rptcl, Vector< T, Alloc >::size(), qmcplusplus::SUPERCELL_OPEN, and EnergyDensityEstimator::Zptcl.

Referenced by EnergyDensityEstimator::put().

 {
   ParticleSet& P = *Pstatic;
   SpeciesSet& species(P.getSpeciesSet());
   int ChargeAttribIndx = species.addAttribute("charge");
   int nspecies         = species.TotalNum;
   int nps              = P.getTotalNum();
   std::vector<RealType> Zspec;
   Zspec.resize(nspecies);
   Zptcl.resize(nps);
   for (int spec = 0; spec < nspecies; spec++)
     Zspec[spec] = species(ChargeAttribIndx, spec);
   for (int i = 0; i < nps; i++)
     Zptcl[i] = Zspec[P.GroupID[i]];
   Rptcl.resize(P.R.size());
   for (int i = 0; i < P.R.size(); i++)
     Rptcl[i] = P.R[i];
   if (P.getLattice().SuperCellEnum != SUPERCELL_OPEN)
     P.applyMinimumImage(Rptcl);
 }

◆ 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 518 of file EnergyDensityEstimator.cpp.

 {
   //remains empty
 }

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

overridevirtual

Reimplemented from OperatorBase.

Definition at line 523 of file EnergyDensityEstimator.cpp.

 {
   //remains empty
 }

◆ unset_ptcl()

void unset_ptcl ( void )

private

Definition at line 186 of file EnergyDensityEstimator.cpp.

References Vector< T, Alloc >::clear(), EnergyDensityEstimator::Rptcl, and EnergyDensityEstimator::Zptcl.

Referenced by EnergyDensityEstimator::put().

 {
   Zptcl.clear();
   Rptcl.clear();
 }

◆ write_Collectables()

void write_Collectables	(	std::string &	label,
		int &	cnt,
		ParticleSet &	P
	)

Definition at line 415 of file EnergyDensityEstimator.cpp.

References qmcplusplus::app_log(), ParticleSet::Collectables, EnergyDensityEstimator::outside_buffer_offset, and EnergyDensityEstimator::spacegrids.

 {
   //for(int v=0;v<nEDValues;v++){
   int ii    = spacegrids[0]->buffer_offset;
   int io    = outside_buffer_offset;
   double Ti = P.Collectables[ii + 1] / P.Collectables[ii] * 12.0;
   double To = P.Collectables[io + 1] / P.Collectables[io] * 12.0;
   app_log() << "EDcoll " << label << cnt << " " << Ti << " " << To << std::endl;
   //}
 }

◆ write_description()

void write_description ( std::ostream & os )

Definition at line 217 of file EnergyDensityEstimator.cpp.

References EnergyDensityEstimator::nparticles, EnergyDensityEstimator::ref, EnergyDensityEstimator::spacegrids, and ReferencePoints::write_description().

 {
   os << "EnergyDensityEstimator::write_description" << std::endl;
   os << std::endl;
   os << "  EnergyDensityEstimator details" << std::endl;
   os << std::endl;
   std::string indent = "    ";
   os << indent + "nparticles  = " << nparticles << std::endl;
   os << indent + "nspacegrids = " << spacegrids.size() << std::endl;
   os << std::endl;
   ref.write_description(os, indent);
   os << std::endl;
   for (int i = 0; i < spacegrids.size(); i++)
   {
     spacegrids[i]->write_description(os, indent);
   }
   os << std::endl;
   os << "  end EnergyDensityEstimator details" << std::endl;
   os << std::endl;
   os << "end EnergyDensityEstimator::write_description" << std::endl;
   return;
 }

◆ write_EDValues()

void write_EDValues ( void )

Definition at line 427 of file EnergyDensityEstimator.cpp.

References qmcplusplus::app_log(), EnergyDensityEstimator::EDValues, and EnergyDensityEstimator::nparticles.

 {
   app_log() << "EDValues" << std::endl;
   for (int p = 0; p < nparticles; p++)
     fprintf(stdout, "  %d %e %e %e\n", p, EDValues(p, 0), EDValues(p, 1), EDValues(p, 2));
 }

◆ write_nonzero_domains()

void write_nonzero_domains ( const ParticleSet & P )

Definition at line 434 of file EnergyDensityEstimator.cpp.

References qmcplusplus::abs(), qmcplusplus::app_log(), ParticleSet::Collectables, qmcplusplus::Units::charge::e, qmcplusplus::n, EnergyDensityEstimator::nEDValues, EnergyDensityEstimator::outside_buffer_offset, and EnergyDensityEstimator::spacegrids.

 {
   app_log() << "Nonzero domains" << std::endl;
   int nd = 1;
   for (int i = 0; i < spacegrids.size(); i++)
     nd += spacegrids[i]->nDomains();
   for (int i = 0; i < nd; i++)
   {
     bool nonzero = false;
     int n        = outside_buffer_offset + i * nEDValues;
     for (int v = 0; v < nEDValues; v++)
     {
       nonzero = nonzero || std::abs(P.Collectables[n + v]) > 1e-8;
     }
     if (nonzero)
     {
       //      fprintf(stdout,"  %d %e %e %e %e %e %e\n",i,P.Collectables[n],
       fprintf(stdout, "  %d %e %e %e \n", i, P.Collectables[n], P.Collectables[n + 1], P.Collectables[n + 2]);
     }
   }
 }

Member Data Documentation

◆ defKE

std::string defKE

private

Definition at line 57 of file EnergyDensityEstimator.h.

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

◆ dtable_index

int dtable_index

private

Definition at line 62 of file EnergyDensityEstimator.h.

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

◆ EDIonValues

Matrix<RealType> EDIonValues

private

Definition at line 79 of file EnergyDensityEstimator.h.

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

◆ EDValues

Matrix<RealType> EDValues

private

Definition at line 78 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::put(), and EnergyDensityEstimator::write_EDValues().

◆ input_xml

xmlNodePtr input_xml

private

Definition at line 55 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::makeClone(), and EnergyDensityEstimator::put().

◆ ion_buffer_offset

int ion_buffer_offset

private

Definition at line 66 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::addObservables(), EnergyDensityEstimator::evaluate(), and EnergyDensityEstimator::registerCollectables().

◆ ion_points

bool ion_points

private

Definition at line 64 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::addObservables(), EnergyDensityEstimator::EnergyDensityEstimator(), EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::put(), and EnergyDensityEstimator::registerCollectables().

◆ nions

int nions

private

Definition at line 65 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::addObservables(), EnergyDensityEstimator::EnergyDensityEstimator(), EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::put(), and EnergyDensityEstimator::registerCollectables().

◆ nparticles

int nparticles

private

Definition at line 63 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::put(), EnergyDensityEstimator::registerCollectables(), EnergyDensityEstimator::write_description(), and EnergyDensityEstimator::write_EDValues().

◆ nsamples

int nsamples

private

Definition at line 89 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::EnergyDensityEstimator(), EnergyDensityEstimator::evaluate(), and EnergyDensityEstimator::registerCollectables().

◆ outside_buffer_offset

int outside_buffer_offset

private

Definition at line 81 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::addObservables(), EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::registerCollectables(), EnergyDensityEstimator::write_Collectables(), and EnergyDensityEstimator::write_nonzero_domains().

◆ particles_outside

std::vector<bool> particles_outside

private

Definition at line 82 of file EnergyDensityEstimator.h.

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

◆ Pdynamic

ParticleSet* Pdynamic

private

Definition at line 59 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::getRequiredTraces(), and EnergyDensityEstimator::put().

◆ psetpool

const PSPool& psetpool

private

Definition at line 58 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::get_particleset(), and EnergyDensityEstimator::makeClone().

◆ Pstatic

ParticleSet* Pstatic

private

Definition at line 60 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::getRequiredTraces(), EnergyDensityEstimator::put(), and EnergyDensityEstimator::set_ptcl().

◆ R

ParticlePos R

private

Definition at line 87 of file EnergyDensityEstimator.h.

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

◆ ref

ReferencePoints ref

private

Definition at line 69 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::put(), EnergyDensityEstimator::registerCollectables(), and EnergyDensityEstimator::write_description().

◆ Rion

Matrix<RealType> Rion

private

Definition at line 67 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::put(), and EnergyDensityEstimator::registerCollectables().

◆ Rptcl

ParticlePos Rptcl

private

Definition at line 95 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::put(), EnergyDensityEstimator::set_ptcl(), and EnergyDensityEstimator::unset_ptcl().

◆ spacegrids

std::vector<SpaceGrid*> spacegrids

private

Definition at line 85 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::addObservables(), EnergyDensityEstimator::evaluate(), EnergyDensityEstimator::put(), EnergyDensityEstimator::registerCollectables(), EnergyDensityEstimator::write_Collectables(), EnergyDensityEstimator::write_description(), EnergyDensityEstimator::write_nonzero_domains(), and EnergyDensityEstimator::~EnergyDensityEstimator().

◆ Td_trace

TraceSample<TraceReal>* Td_trace

private

Definition at line 100 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), and EnergyDensityEstimator::getRequiredTraces().

◆ Vd_trace

CombinedTraceSample<TraceReal>* Vd_trace

private

Definition at line 101 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), and EnergyDensityEstimator::getRequiredTraces().

◆ Vs_trace

CombinedTraceSample<TraceReal>* Vs_trace

private

Definition at line 102 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), and EnergyDensityEstimator::getRequiredTraces().

◆ w_trace

TraceSample<TraceReal>* w_trace

private

Definition at line 99 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::evaluate(), and EnergyDensityEstimator::getRequiredTraces().

◆ Zptcl

std::vector<RealType> Zptcl

private

Definition at line 94 of file EnergyDensityEstimator.h.

Referenced by EnergyDensityEstimator::put(), EnergyDensityEstimator::set_ptcl(), and EnergyDensityEstimator::unset_ptcl().

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

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

Public Types

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Point

◆ PSPool

Member Enumeration Documentation

◆ anonymous enum

Constructor & Destructor Documentation

◆ EnergyDensityEstimator()

◆ ~EnergyDensityEstimator()

Member Function Documentation

◆ addObservables() [1/2]

◆ addObservables() [2/2]

◆ checkoutScalarQuantities()

◆ collectScalarQuantities()

◆ contributeScalarQuantities()

◆ deleteScalarQuantities()

◆ evaluate()

◆ get()

◆ get_particleset()

◆ getClassName()

◆ getRequiredTraces()

◆ makeClone()

◆ put() [1/2]

◆ put() [2/2]

◆ registerCollectables()

◆ resetTargetParticleSet()

◆ set_ptcl()

◆ setObservables()

◆ setParticlePropertyList()

◆ unset_ptcl()

◆ write_Collectables()

◆ write_description()

◆ write_EDValues()

◆ write_nonzero_domains()

Member Data Documentation

◆ defKE

◆ dtable_index

◆ EDIonValues

◆ EDValues

◆ input_xml

◆ ion_buffer_offset

◆ ion_points

◆ nions

◆ nparticles

◆ nsamples

◆ outside_buffer_offset

◆ particles_outside

◆ Pdynamic

◆ psetpool

◆ Pstatic

◆ R

◆ ref

◆ Rion

◆ Rptcl

◆ spacegrids

◆ Td_trace

◆ Vd_trace

◆ Vs_trace

◆ w_trace

◆ Zptcl