gofr estimator More...

Inheritance diagram for PairCorrEstimator:

Collaboration diagram for PairCorrEstimator:

Public Member Functions
	PairCorrEstimator (ParticleSet &elns, std::string &sources)
	constructor More...

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 &collectables) override
	named values to the property list Default implementaton uses addValue(plist_) More...

void	registerCollectables (std::vector< ObservableHelper > &h5list, 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
	Read the input parameter. More...

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

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

void	set_norm_factor ()

void	report ()

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...

Static Public Member Functions
static int	gen_pair_id (const int ig, const int jg, const int ns)
	generate the unique pair id from the group ids of particle i and j and the number of species More...

Private Member Functions
void	resize (int nbins)
	resize the internal data More...

Private Attributes
int	NumBins
	number of bins More...

RealType	Dmax
	maximum distance More...

RealType	Delta
	bin size More...

RealType	DeltaInv
	one of bin size More...

RealType	Volume
	volume of the cell More...

std::vector< int >	pair_ids
	save pair indices More...

std::vector< int >	other_ids
	table indexs for other type More...

std::vector< int >	other_offsets
	offset of the gofr's associated with others_id More...

Matrix< RealType >	norm_factor
	normalization factor More...

int	num_species

int	N_e

std::vector< RealType >	n_vec

const int	d_aa_ID_

std::vector< std::string >	gof_r_prefix
	prefix of each gof_r 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

gofr estimator

Compute pair correlation function for the target particle set and optionally any source particles

Definition at line 27 of file PairCorrEstimator.h.

Constructor & Destructor Documentation

◆ PairCorrEstimator()

PairCorrEstimator	(	ParticleSet &	elns,
		std::string &	sources
	)

constructor

Parameters

elns	target particle set
sources	list of source particle sets

Use the elns.DistTables to evaluate the pair correlation functions.

Definition at line 25 of file PairCorrEstimator.cpp.

References qmcplusplus::app_log(), OperatorBase::COLLECTABLE, copy(), PairCorrEstimator::Delta, PairCorrEstimator::DeltaInv, PairCorrEstimator::Dmax, ParticleSet::first(), ParticleSet::getDistTable(), ParticleSet::getLattice(), OhmmsElementBase::getName(), ParticleSet::getNumDistTables(), ParticleSet::getTotalNum(), PairCorrEstimator::gof_r_prefix, ParticleSet::groups(), ParticleSet::last(), PairCorrEstimator::N_e, PairCorrEstimator::n_vec, qmcplusplus::NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP, PairCorrEstimator::num_species, PairCorrEstimator::NumBins, PairCorrEstimator::other_ids, PairCorrEstimator::other_offsets, parsewords(), SpeciesSet::size(), OperatorBase::update_mode_, and PairCorrEstimator::Volume.

     : Dmax(10.),
       Delta(0.5),
       num_species(2),
       d_aa_ID_(elns.addTable(elns, DTModes::NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP))
 {
   update_mode_.set(COLLECTABLE, 1);
   num_species = elns.groups();
   n_vec.resize(num_species, 0);
   for (int i = 0; i < num_species; i++)
     n_vec[i] = elns.last(i) - elns.first(i);
   N_e = elns.getTotalNum();
 
   // use the simulation cell radius if any direction is periodic
   if (elns.getLattice().SuperCellEnum)
   {
     Dmax   = elns.getLattice().WignerSeitzRadius;
     Volume = elns.getLattice().Volume;
   }
   else // Open BC's
     Volume = 1.0;
   NumBins  = static_cast<int>(Dmax / Delta);
   Delta    = Dmax / static_cast<RealType>(NumBins);
   DeltaInv = 1.0 / Delta;
   //ostringstream h;
   //h<<"gofr_" << elns.getName();
   //gof_r_prefix.push_back(h.str());
   std::map<int, int> pair_map;
   int npairs = 0;
   for (int i = 0; i < num_species; ++i)
     for (int j = i; j < num_species; ++j)
     {
       std::ostringstream os;
       os << "gofr_" << elns.getName() << "_" << i << "_" << j;
       gof_r_prefix.push_back(os.str());
       pair_map[i * num_species + j] = npairs;
       ++npairs;
     }
 
   // source-target tables
   std::vector<std::string> slist, dlist;
   const int ntables = elns.getNumDistTables();
   for (int k = 0; k < ntables; ++k)
     if (elns.getName() != elns.getDistTable(k).get_origin().getName())
       dlist.push_back(elns.getDistTable(k).get_origin().getName());
   parsewords(sources.c_str(), slist);
   std::set<int> others_sorted;
   for (int i = 0; i < slist.size(); ++i)
   {
     int k = 0;
     while (k < dlist.size())
     {
       if (slist[i] == dlist[k])
       {
         others_sorted.insert(k + 1);
         break;
       }
       ++k;
     }
   }
   other_ids.resize(others_sorted.size());
   other_offsets.resize(others_sorted.size());
   copy(others_sorted.begin(), others_sorted.end(), other_ids.begin());
   int toff = gof_r_prefix.size();
   for (int k = 0; k < other_ids.size(); ++k)
   {
     const DistanceTable& t(elns.getDistTable(other_ids[k]));
     app_log() << "  GOFR for " << t.getName() << " starts at " << toff << std::endl;
     other_offsets[k] = toff;
     const SpeciesSet& species(t.get_origin().getSpeciesSet());
     int ng = species.size();
     for (int i = 0; i < ng; ++i)
     {
       std::ostringstream os;
       os << "gofr_" << t.getName() << "_" << species.speciesName[i];
       gof_r_prefix.push_back(os.str());
     }
     toff += ng;
   }
 }

Member Function Documentation

◆ addObservables() [1/2]

void addObservables ( PropertySetType & plist )

inline

Definition at line 47 of file PairCorrEstimator.h.

Referenced by qmcplusplus::TEST_CASE().

47 {}

◆ 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 177 of file PairCorrEstimator.cpp.

References PooledData< T >::add(), PairCorrEstimator::gof_r_prefix, OperatorBase::my_index_, PairCorrEstimator::NumBins, and PooledData< T >::size().

 {
   my_index_ = collectables.size();
   std::vector<RealType> g(gof_r_prefix.size() * NumBins, 0);
   collectables.add(g.begin(), g.end());
   ////only while debugging
   //if(gof_r.size())
   //{
   //  myDebugIndex=plist.size();
   //  for(int i=0; i<gof_r_prefix.size(); ++i)
   //  {
   //    for(int k=0; k<gof_r.cols(); ++k)
   //    {
   //      std::ostringstream h;
   //      h << gof_r_prefix[i]<< "_" << k;
   //      int dum=plist.add(h.str());
   //    }
   //  }
   //}
 }

◆ evaluate()

PairCorrEstimator::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 117 of file PairCorrEstimator.cpp.

References ParticleSet::Collectables, PairCorrEstimator::d_aa_ID_, PairCorrEstimator::DeltaInv, PairCorrEstimator::Dmax, PairCorrEstimator::gen_pair_id(), ParticleSet::getDistTableAA(), ParticleSet::getDistTableAB(), ParticleSet::GroupID, OperatorBase::my_index_, PairCorrEstimator::norm_factor, PairCorrEstimator::num_species, PairCorrEstimator::NumBins, PairCorrEstimator::other_ids, and PairCorrEstimator::other_offsets.

Referenced by qmcplusplus::TEST_CASE().

 {
   BufferType& collectables(P.Collectables);
   const auto& dii(P.getDistTableAA(d_aa_ID_));
   for (int iat = 1; iat < dii.centers(); ++iat)
   {
     const auto& dist = dii.getDistRow(iat);
     const int ig     = P.GroupID[iat];
     for (int j = 0; j < iat; ++j)
     {
       const RealType r = dist[j];
       if (r < Dmax)
       {
         const int loc     = static_cast<int>(DeltaInv * r);
         const int jg      = P.GroupID[j];
         const int pair_id = gen_pair_id(ig, jg, num_species);
         collectables[pair_id * NumBins + loc + my_index_] += norm_factor(pair_id + 1, loc);
       }
     }
   }
   for (int k = 0; k < other_ids.size(); ++k)
   {
     const auto& d1(P.getDistTableAB(other_ids[k]));
     const ParticleSet::ParticleIndex& gid(d1.get_origin().GroupID);
     int koff        = other_offsets[k];
     RealType overNI = 1.0 / d1.centers();
     for (int iat = 0; iat < d1.targets(); ++iat)
     {
       const auto& dist = d1.getDistRow(iat);
       for (int j = 0; j < d1.centers(); ++j)
       {
         const RealType r = dist[j];
         if (r < Dmax)
         {
           int toff = (gid[j] + koff) * NumBins;
           int loc  = static_cast<int>(DeltaInv * r);
           collectables[toff + loc + my_index_] += norm_factor(0, loc) * overNI;
         }
       }
     }
   }
   return 0.0;
 }

◆ gen_pair_id()

int gen_pair_id	(	const int	ig,
		const int	jg,
		const int	ns
	)

static

generate the unique pair id from the group ids of particle i and j and the number of species

Definition at line 109 of file PairCorrEstimator.cpp.

References qmcplusplus::Units::time::ns.

Referenced by PairCorrEstimator::evaluate(), and qmcplusplus::TEST_CASE().

 {
   if (jg < ig)
     return ns * (ns - 1) / 2 - (ns - jg) * (ns - jg - 1) / 2 + ig;
   else
     return ns * (ns - 1) / 2 - (ns - ig) * (ns - ig - 1) / 2 + jg;
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 321 of file PairCorrEstimator.cpp.

References PairCorrEstimator::Dmax, and OperatorBase::name_.

 {
   os << name_ << " dmax=" << Dmax << std::endl;
   return true;
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 38 of file PairCorrEstimator.h.

38 { return "PairCorrEstimator"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 327 of file PairCorrEstimator.cpp.

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

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 209 of file PairCorrEstimator.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::ceil(), PairCorrEstimator::Delta, PairCorrEstimator::DeltaInv, PairCorrEstimator::Dmax, PairCorrEstimator::NumBins, OhmmsAttributeSet::put(), PairCorrEstimator::report(), and PairCorrEstimator::set_norm_factor().

Referenced by qmcplusplus::TEST_CASE().

 {
   //set resolution
   int nbins = (int)std::ceil(Dmax * DeltaInv);
   std::string debug("no");
   OhmmsAttributeSet attrib;
   attrib.add(nbins, "num_bin");
   attrib.add(Dmax, "rmax");
   attrib.add(Delta, "dr");
   attrib.add(debug, "debug");
   attrib.put(cur);
   Delta    = Dmax / static_cast<RealType>(nbins);
   DeltaInv = 1.0 / Delta;
   NumBins  = nbins;
 
   // Set normalization based on updated parameters & report status
   set_norm_factor();
   report();
 
   return true;
 }

◆ registerCollectables()

void registerCollectables	(	std::vector< ObservableHelper > &	h5list,
		hdf_archive &	file
	)		const

overridevirtual

Reimplemented from OperatorBase.

Definition at line 161 of file PairCorrEstimator.cpp.

References PairCorrEstimator::Delta, PairCorrEstimator::Dmax, PairCorrEstimator::gof_r_prefix, OperatorBase::my_index_, and PairCorrEstimator::NumBins.

 {
   std::vector<int> onedim(1, NumBins);
   int offset = my_index_;
   for (int i = 0; i < gof_r_prefix.size(); ++i)
   {
     h5list.emplace_back(hdf_path{gof_r_prefix[i]});
     auto& h5o = h5list.back();
     h5o.set_dimensions(onedim, offset);
     h5o.addProperty(const_cast<RealType&>(Delta), "delta", file);
     h5o.addProperty(const_cast<RealType&>(Dmax), "cutoff", file);
     offset += NumBins;
   }
 }

◆ report()

void report ( )

Definition at line 308 of file PairCorrEstimator.cpp.

References qmcplusplus::app_log(), PairCorrEstimator::Delta, PairCorrEstimator::DeltaInv, PairCorrEstimator::Dmax, PairCorrEstimator::num_species, PairCorrEstimator::NumBins, and PairCorrEstimator::Volume.

Referenced by PairCorrEstimator::put().

 {
   app_log() << "PairCorrEstimator report" << std::endl;
   app_log() << "  num_species = " << num_species << std::endl;
   app_log() << "  Volume      = " << Volume << std::endl;
   app_log() << "  Dmax        = " << Dmax << std::endl;
   app_log() << "  NumBins     = " << NumBins << std::endl;
   app_log() << "  Delta       = " << Delta << std::endl;
   app_log() << "  DeltaInv    = " << DeltaInv << std::endl;
   //app_log()<<"  x = "<< x << std::endl;
   app_log() << "end PairCorrEstimator report" << std::endl;
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 106 of file PairCorrEstimator.cpp.

106 {}

◆ resize()

void resize ( int nbins )

private

resize the internal data

Parameters

nbins number of bins for the historgram

Definition at line 333 of file PairCorrEstimator.cpp.

References PairCorrEstimator::Delta, PairCorrEstimator::DeltaInv, qmcplusplus::Units::distance::m, qmcplusplus::n, PairCorrEstimator::N_e, PairCorrEstimator::n_vec, PairCorrEstimator::norm_factor, PairCorrEstimator::num_species, PairCorrEstimator::NumBins, Matrix< T, Alloc >::resize(), and PairCorrEstimator::Volume.

 {
   NumBins = nbins;
   norm_factor.resize((num_species * num_species - num_species) / 2 + num_species + 1, NumBins);
   RealType r  = Delta * 0.5;
   RealType pf = Volume * DeltaInv / (4 * M_PI);
   for (int i = 0; i < NumBins; ++i, r += Delta)
   {
     RealType rm2      = pf / r / r;
     norm_factor(0, i) = rm2 / N_e;
     int indx(1);
     for (int m(0); m < num_species; m++)
       for (int n(m); n < num_species; n++, indx++)
         norm_factor(indx, i) = rm2 * n_vec[n] * n_vec[m];
   }
   //     norm_factor.resize(nbins);
   //     RealType r=Delta*0.5;
   //     for(int i=0; i<norm_factor.size(); ++i, r+=Delta)
   //     {
   //       norm_factor[i]=1.0/r/r;
   //     }
 }

◆ set_norm_factor()

void set_norm_factor ( )

Definition at line 234 of file PairCorrEstimator.cpp.

References PairCorrEstimator::Delta, qmcplusplus::Units::distance::m, qmcplusplus::n, PairCorrEstimator::N_e, PairCorrEstimator::n_vec, qmcplusplus::Units::distance::nm, PairCorrEstimator::norm_factor, PairCorrEstimator::num_species, PairCorrEstimator::NumBins, qmcplusplus::pow(), Matrix< T, Alloc >::resize(), and PairCorrEstimator::Volume.

Referenced by PairCorrEstimator::put().

 {
   /*
      Number of species-pair-specific gofr's to compute
      E.g. "uu", "dd", "ud", & etc.
      Note the addition +1 bin, which is for the total gofr of the system
      (which seems not to get saved to h5 file. Why compute it then?)
   */
   const RealType n_channels = num_species * (num_species - 1) / 2 + num_species + 1;
   norm_factor.resize(n_channels, NumBins);
 
   /*
      Compute the normalization V/Npairs/Nid, with
      V the volume of the system
      Npairs the number of (unique) pairs of particles of given types
      Nid the number of particles expected for a uniformly random distribution
      with the same number density
   */
   RealType r                 = 0.;
   const RealType ftpi        = 4. / 3 * M_PI;
   const RealType N_tot_pairs = N_e * (N_e - 1) / 2;
   for (int i = 0; i < NumBins; i++)
   {
     // Separation for current bin
     r = static_cast<RealType>(i) * Delta;
 
     // Number density of pairs
     RealType rho = N_tot_pairs / Volume;
 
     // Volume of spherical shell of thickness Delta
     RealType bin_volume = ftpi * (std::pow(r + Delta, 3) - std::pow(r, 3));
 
     // Expected number of pairs of particles separated by distance r assuming
     // they are uniformly randomly distributed (ideal gas-like)
     RealType nid      = rho * bin_volume;
     norm_factor(0, i) = 1. / nid;
     int indx(1);
 
     // Do same as above, but for each unique pair of species
     // e.g. uu, ud, dd...
     for (int m = 0; m < num_species; m++)
     {
       const RealType nm = n_vec[m];
       for (int n = m; n < num_species; n++)
       {
         const RealType nn     = n_vec[n];
         const RealType npairs = (m == n ? (nn * (nn - 1) / 2.) : (nn * nm));
         rho                   = npairs / Volume;
         nid                   = rho * bin_volume;
         norm_factor(indx, i)  = 1. / nid;
         indx++;
       }
     }
   }
 
   // ***DEBUG*** print norm_factor
   /*
   std::cout << "norm_factor:\n";
   std::cout << std::fixed;
   for( int j=0; j<norm_factor.size2(); j++ )
     {
   std::cout << std::setw(4) << j;
   std::cout << std::setw(8) << std::setprecision(4) << j*Delta;
   for( int i=0; i<norm_factor.size1(); i++ )
     {
       std::cout << "  " << std::setw(10) << std::setprecision(4) << norm_factor(i,j);
     }
   std::cout << std::endl;
     }
   std::cout << std::endl;
   */
 }

◆ 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 199 of file PairCorrEstimator.cpp.

 {
   //std::copy(gof_r.first_address(),gof_r.last_address(),plist.begin()+myIndex);
 }

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

overridevirtual

Reimplemented from OperatorBase.

Definition at line 204 of file PairCorrEstimator.cpp.

 {
   //std::copy(gof_r.first_address(),gof_r.last_address(),plist.begin()+myDebugIndex+offset);
 }

Member Data Documentation

◆ d_aa_ID_

const int d_aa_ID_

private

Definition at line 83 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::evaluate().

◆ Delta

RealType Delta

private

bin size

Definition at line 65 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::put(), PairCorrEstimator::registerCollectables(), PairCorrEstimator::report(), PairCorrEstimator::resize(), and PairCorrEstimator::set_norm_factor().

◆ DeltaInv

RealType DeltaInv

private

one of bin size

Definition at line 67 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::evaluate(), PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::put(), PairCorrEstimator::report(), and PairCorrEstimator::resize().

◆ Dmax

RealType Dmax

private

maximum distance

Definition at line 63 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::evaluate(), PairCorrEstimator::get(), PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::put(), PairCorrEstimator::registerCollectables(), and PairCorrEstimator::report().

◆ gof_r_prefix

std::vector<std::string> gof_r_prefix

private

prefix of each gof_r

Definition at line 87 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::addObservables(), PairCorrEstimator::PairCorrEstimator(), and PairCorrEstimator::registerCollectables().

◆ N_e

int N_e

private

Definition at line 80 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::resize(), and PairCorrEstimator::set_norm_factor().

◆ n_vec

std::vector<RealType> n_vec

private

Definition at line 81 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::resize(), and PairCorrEstimator::set_norm_factor().

◆ norm_factor

Matrix<RealType> norm_factor

private

normalization factor

Definition at line 79 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::evaluate(), PairCorrEstimator::resize(), and PairCorrEstimator::set_norm_factor().

◆ num_species

int num_species

private

Definition at line 80 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::evaluate(), PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::report(), PairCorrEstimator::resize(), and PairCorrEstimator::set_norm_factor().

◆ NumBins

int NumBins

private

number of bins

Definition at line 61 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::addObservables(), PairCorrEstimator::evaluate(), PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::put(), PairCorrEstimator::registerCollectables(), PairCorrEstimator::report(), PairCorrEstimator::resize(), and PairCorrEstimator::set_norm_factor().

◆ other_ids

std::vector<int> other_ids

private

table indexs for other type

Definition at line 73 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::evaluate(), and PairCorrEstimator::PairCorrEstimator().

◆ other_offsets

std::vector<int> other_offsets

private

offset of the gofr's associated with others_id

Definition at line 75 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::evaluate(), and PairCorrEstimator::PairCorrEstimator().

◆ pair_ids

std::vector<int> pair_ids

private

save pair indices

Definition at line 71 of file PairCorrEstimator.h.

◆ Volume

RealType Volume

private

volume of the cell

Definition at line 69 of file PairCorrEstimator.h.

Referenced by PairCorrEstimator::PairCorrEstimator(), PairCorrEstimator::report(), PairCorrEstimator::resize(), and PairCorrEstimator::set_norm_factor().

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

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

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PairCorrEstimator()

Member Function Documentation

◆ addObservables() [1/2]

◆ addObservables() [2/2]

◆ evaluate()

◆ gen_pair_id()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ registerCollectables()

◆ report()

◆ resetTargetParticleSet()

◆ resize()

◆ set_norm_factor()

◆ setObservables()

◆ setParticlePropertyList()

Member Data Documentation

◆ d_aa_ID_

◆ Delta

◆ DeltaInv

◆ Dmax

◆ gof_r_prefix

◆ N_e

◆ n_vec

◆ norm_factor

◆ num_species

◆ NumBins

◆ other_ids

◆ other_offsets

◆ pair_ids

◆ Volume