lattice deviation estimator More...

Inheritance diagram for LatticeDeviationEstimator:

Collaboration diagram for LatticeDeviationEstimator:

Public Member Functions
	LatticeDeviationEstimator (ParticleSet &P, ParticleSet &sP, const std::string &tgroup, const std::string &sgroup)

	~LatticeDeviationEstimator () override

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

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

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

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

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

void	setObservables (PropertySetType &plist) override
	Set the values evaluated by this object to plist Default implementation is to assign Value which is updated by evaluate function using my_index_. More...

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

void	resetTargetParticleSet (ParticleSet &P) override
	Reset the data with the target ParticleSet. 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	setParticlePropertyList (PropertySetType &plist, int offset)

virtual void	setHistories (Walker_t &ThisWalker)

virtual Return_t	evaluateDeterministic (ParticleSet &P)
	Evaluate the local energy contribution of this component, deterministically based on current state. More...

virtual void	mw_evaluate (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticle (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual void	mw_evaluateWithParameterDerivatives (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< ParticleSet > &p_list, const opt_variables_type &optvars, const RecordArray< ValueType > &dlogpsi, RecordArray< ValueType > &dhpsioverpsi) const
	TODO: add docs. More...

virtual Return_t	rejectedMove (ParticleSet &P)
	TODO: add docs. More...

virtual Return_t	evaluateWithToperator (ParticleSet &P)
	Evaluate the local energy contribution of this component with Toperators updated if requested. More...

virtual void	mw_evaluateWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
	Evaluate the contribution of this component of multiple walkers. More...

virtual void	mw_evaluatePerParticleWithToperator (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< RealType >> &listeners, const std::vector< ListenerVector< RealType >> &listeners_ions) const
	Evaluate the contribution of this component of multiple walkers per particle and report to registerd listeners from objects in Estimators. More...

virtual Return_t	evaluateValueAndDerivatives (ParticleSet &P, const opt_variables_type &optvars, const Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi)
	Evaluate value and derivatives wrt the optimizables. More...

virtual Return_t	evaluateWithIonDerivs (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term)
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

virtual Return_t	evaluateWithIonDerivsDeterministic (ParticleSet &P, ParticleSet &ions, TrialWaveFunction &psi, ParticleSet::ParticlePos &hf_term, ParticleSet::ParticlePos &pulay_term)
	Evaluate contribution to local energy and derivatives w.r.t ionic coordinates from OperatorBase. More...

virtual void	evaluateOneBodyOpMatrix (ParticleSet &P, const TWFFastDerivWrapper &psi, std::vector< ValueMatrix > &B)
	Evaluate "B" matrix for observable. More...

virtual void	evaluateOneBodyOpMatrixForceDeriv (ParticleSet &P, ParticleSet &source, const TWFFastDerivWrapper &psi, const int iat, std::vector< std::vector< ValueMatrix >> &Bforce)
	Evaluate "dB/dR" matrices for observable. More...

virtual void	updateSource (ParticleSet &s)
	Update data associated with a particleset. More...

virtual Return_t	getEnsembleAverage ()
	Return an average value by collective operation. More...

virtual void	createResource (ResourceCollection &collection) const
	Initialize a shared resource and hand it to a collection. More...

virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Acquire a shared resource from a collection. More...

virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< OperatorBase > &o_list) const
	Return a shared resource to a collection. More...

virtual void	setRandomGenerator (RandomBase< FullPrecRealType > *rng)
	Set the Random Generator object TODO: add docs. More...

virtual void	add2Hamiltonian (ParticleSet &qp, TrialWaveFunction &psi, QMCHamiltonian &targetH)
	TODO: add docs. More...

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

virtual void	informOfPerParticleListener ()

bool	isClassical () const noexcept

bool	isQuantum () const noexcept

bool	isClassicalClassical () const noexcept

bool	isQuantumClassical () const noexcept

bool	isQuantumQuantum () const noexcept

bool	getMode (const int i) const noexcept
	Return the mode i. More...

bool	isNonLocal () const noexcept
	TODO: add docs. More...

bool	hasListener () const noexcept

void	contributeTraceQuantities ()
	Make trace quantities available. More...

void	checkoutTraceQuantities (TraceManager &tm)
	Checkout trace arrays Derived classes must guard individual checkouts using request info. More...

void	collectScalarTraces ()
	Collect scalar trace data. More...

void	deleteTraceQuantities ()
	delete trace arrays More...

Private Attributes
SpeciesSet &	tspecies

SpeciesSet &	sspecies

ParticleSet &	tpset

ParticleSet	spset

std::string	tgroup

std::string	sgroup

int	num_sites

bool	hdf5_out

int	h5_index

bool	per_xyz

std::vector< RealType >	xyz2

xmlNodePtr	input_xml

const int	myTableID_

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

lattice deviation estimator

Compute deviation of species="tgroup" in target particle set from species="sgroup" in source particle set. The motivation is to observe the deviation of protons from their crystal sites in an all electron-proton simulation of hydrogen i.e. two-component system One can also create any reference point to measure the deviation of an up electron, for example <particleset name="wf_center"> <group name="origin" size="1"> <attrib name="position" datatype="posArray" condition="0"> 0.00000000 0.00000000 0.00000000 </attrib> </group> </particleset> <estimator type="latticedeviation" name="latdev" hdf5="yes" per_xyz="yes" source="wf_center" sgroup="origin" target="e" tgroup="u"> This estimator outputs to both scalar.dat and stat.h5. The scalar.dat entries are averaged over all particles, whereas the stat.h5 entries are particle-resolved. The two sets of outputs can be compared as a consistency check for the estimator.

Definition at line 39 of file LatticeDeviationEstimator.h.

Constructor & Destructor Documentation

◆ LatticeDeviationEstimator()

LatticeDeviationEstimator	(	ParticleSet &	P,
		ParticleSet &	sP,
		const std::string &	tgroup,
		const std::string &	sgroup
	)

Definition at line 17 of file LatticeDeviationEstimator.cpp.

References APP_ABORT, qmcplusplus::app_log(), SpeciesSet::findSpecies(), ParticleSet::first(), ParticleSet::last(), LatticeDeviationEstimator::num_sites, LatticeDeviationEstimator::sgroup, LatticeDeviationEstimator::spset, LatticeDeviationEstimator::sspecies, LatticeDeviationEstimator::tgroup, LatticeDeviationEstimator::tpset, and LatticeDeviationEstimator::tspecies.

     : tspecies(P.getSpeciesSet()),
       sspecies(sP.getSpeciesSet()),
       tpset(P),
       spset(sP),
       tgroup(tgroup_in),
       sgroup(sgroup_in),
       hdf5_out(false),
       per_xyz(false),
       myTableID_(P.addTable(sP))
 {
   // calculate number of source particles to use as lattice sites
   int src_species_id = sspecies.findSpecies(sgroup);
   num_sites          = spset.last(src_species_id) - spset.first(src_species_id);
   int tar_species_id = tspecies.findSpecies(tgroup);
   int num_tars       = tpset.last(tar_species_id) - tpset.first(tar_species_id);
   if (num_tars != num_sites)
   {
     app_log() << "number of target particles = " << num_tars << std::endl;
     app_log() << "number of source particles = " << num_sites << std::endl;
     APP_ABORT("nsource != ntargets in LatticeDeviationEstimator");
   }
 }

◆ ~LatticeDeviationEstimator()

~LatticeDeviationEstimator ( )

inlineoverride

Definition at line 43 of file LatticeDeviationEstimator.h.

43 {}

Member Function Documentation

◆ addObservables()

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 169 of file LatticeDeviationEstimator.cpp.

References PooledData< T >::add(), RecordNamedProperty< T >::add(), LatticeDeviationEstimator::h5_index, LatticeDeviationEstimator::hdf5_out, OperatorBase::my_index_, OperatorBase::name_, LatticeDeviationEstimator::num_sites, OHMMS_DIM, LatticeDeviationEstimator::per_xyz, PooledData< T >::size(), and RecordNamedProperty< T >::size().

 {
   // get myIndex for scalar.dat
   if (per_xyz)
   {
     my_index_ = plist.size();
     for (int idir = 0; idir < OHMMS_DIM; idir++)
     {
       std::stringstream ss;
       ss << idir;
       plist.add(name_ + "_dir" + ss.str());
     }
   }
   else
   {
     my_index_ = plist.add(name_); // same as OperatorBase::addObservables
   }
 
   // get h5_index for stat.h5
   if (hdf5_out)
   {
     h5_index = collectables.size();
     std::vector<RealType> tmp;
     if (per_xyz)
     {
       tmp.resize(num_sites * OHMMS_DIM);
     }
     else
     {
       tmp.resize(num_sites);
     }
     collectables.add(tmp.begin(), tmp.end());
   }
 }

◆ evaluate()

LatticeDeviationEstimator::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 96 of file LatticeDeviationEstimator.cpp.

 { // calculate <r^2> averaged over lattice sites
   value_ = 0.0;
   std::fill(xyz2.begin(), xyz2.end(), 0.0);
 
   RealType wgt        = t_walker_->Weight;
   const auto& d_table = P.getDistTableAB(myTableID_);
 
   // temp variables
   RealType r, r2;
   PosType dr;
 
   int nsite(0);    // site index
   int cur_jat(-1); // target particle index
   for (int iat = 0; iat < spset.getTotalNum(); iat++)
   { // for each desired source particle
     if (sspecies.speciesName[spset.GroupID[iat]] == sgroup)
     { // find desired species
       for (int jat = cur_jat + 1; jat < tpset.getTotalNum(); jat++)
       { // find corresponding (!!!! assume next) target particle
         if (tspecies.speciesName[tpset.GroupID[jat]] == tgroup)
         {
           // distance between particle iat in source pset, and jat in target pset
           r  = d_table.getDistRow(jat)[iat];
           r2 = r * r;
           value_ += r2;
 
           if (hdf5_out & !per_xyz)
           { // store deviration for each lattice site if h5 file is available
             P.Collectables[h5_index + nsite] = wgt * r2;
           }
 
           if (per_xyz)
           {
             dr = d_table.getDisplRow(jat)[iat];
             for (int idir = 0; idir < OHMMS_DIM; idir++)
             {
               RealType dir2 = dr[idir] * dr[idir];
               xyz2[idir] += dir2;
               if (hdf5_out)
               {
                 P.Collectables[h5_index + nsite * OHMMS_DIM + idir] = wgt * dir2;
               }
             }
           }
 
           cur_jat = jat;
           break;
         }
       }
       nsite += 1; // count the number of sites, for checking only
     }             // found desired species (source particle)
   }
 
   if (nsite != num_sites)
   {
     app_log() << "num_sites = " << num_sites << " nsites = " << nsite << std::endl;
     APP_ABORT("Mismatch in LatticeDeivationEstimator.");
   }
 
   // average per site
   value_ /= num_sites;
   if (per_xyz)
   {
     for (int idir = 0; idir < OHMMS_DIM; idir++)
     {
       xyz2[idir] /= num_sites;
     }
   }
 
   return value_;
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 90 of file LatticeDeviationEstimator.cpp.

References OhmmsElementBase::getName(), OperatorBase::name_, and LatticeDeviationEstimator::spset.

 { // class description
   os << "LatticeDeviationEstimator: " << name_ << "lattice = " << spset.getName();
   return true;
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 45 of file LatticeDeviationEstimator.h.

45 { return "LatticeDeviationEstimator"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 218 of file LatticeDeviationEstimator.cpp.

References LatticeDeviationEstimator::input_xml, LatticeDeviationEstimator::sgroup, LatticeDeviationEstimator::spset, and LatticeDeviationEstimator::tgroup.

 {
   // default constructor does not work with threads
   //LatticeDeviationEstimator* myclone = new LatticeDeviationEstimator(*this);
   std::unique_ptr<LatticeDeviationEstimator> myclone =
       std::make_unique<LatticeDeviationEstimator>(qp, spset, tgroup, sgroup);
   myclone->put(input_xml);
   return myclone;
 }

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 44 of file LatticeDeviationEstimator.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, OperatorBase::COLLECTABLE, LatticeDeviationEstimator::hdf5_out, LatticeDeviationEstimator::input_xml, OHMMS_DIM, LatticeDeviationEstimator::per_xyz, OhmmsAttributeSet::put(), OperatorBase::update_mode_, and LatticeDeviationEstimator::xyz2.

 {
   input_xml             = cur;
   std::string hdf5_flag = "no";
   std::string xyz_flag  = "no";
   OhmmsAttributeSet attrib;
   attrib.add(hdf5_flag, "hdf5");
   attrib.add(xyz_flag, "per_xyz");
   attrib.put(cur);
 
   if (hdf5_flag == "yes")
   {
     hdf5_out = true;
   }
   else if (hdf5_flag == "no")
   {
     hdf5_out = false;
   }
   else
   {
     APP_ABORT("LatticeDeviationEstimator::put() - Please choose \"yes\" or \"no\" for hdf5 flag");
   } // end if hdf5_flag
   if (hdf5_out)
   {
     // change the default behavior of addValue() called by addObservables()
     // YY: does this still matter if I have overwritten addObservables()?
     update_mode_.set(COLLECTABLE, 1);
   }
 
   if (xyz_flag == "yes")
   {
     per_xyz = true;
     xyz2.resize(OHMMS_DIM);
   }
   else if (xyz_flag == "no")
   {
     per_xyz = false;
   }
   else
   {
     APP_ABORT("LatticeDeviationEstimator::put() - Please choose \"yes\" or \"no\" for per_xyz flag");
   } // end if xyz_flag
 
   return true;
 }

◆ registerCollectables()

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

overridevirtual

Reimplemented from OperatorBase.

Definition at line 228 of file LatticeDeviationEstimator.cpp.

References LatticeDeviationEstimator::h5_index, LatticeDeviationEstimator::hdf5_out, OperatorBase::name_, LatticeDeviationEstimator::num_sites, OHMMS_DIM, and LatticeDeviationEstimator::per_xyz.

 {
   if (!hdf5_out)
     return;
 
   // one scalar per lattice site (i.e. source particle)
   std::vector<int> ndim(1, num_sites);
   if (per_xyz)
   {
     // one scalar per lattice site per dimension
     ndim[0] = num_sites * OHMMS_DIM;
   }
 
   // open hdf5 entry and resize
   h5desc.emplace_back(hdf_path{name_});
   auto& h5o = h5desc.back();
   h5o.set_dimensions(ndim, h5_index);
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 216 of file LatticeDeviationEstimator.cpp.

216 {}

◆ 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 204 of file LatticeDeviationEstimator.cpp.

References RecordNamedProperty< T >::begin(), copy(), OperatorBase::my_index_, LatticeDeviationEstimator::per_xyz, OperatorBase::value_, and LatticeDeviationEstimator::xyz2.

 {
   if (per_xyz)
   {
     copy(xyz2.begin(), xyz2.end(), plist.begin() + my_index_);
   }
   else
   {
     plist[my_index_] = value_; // default behavior
   }
 }

Member Data Documentation

◆ h5_index

int h5_index

private

Definition at line 71 of file LatticeDeviationEstimator.h.

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

◆ hdf5_out

bool hdf5_out

private

Definition at line 70 of file LatticeDeviationEstimator.h.

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

◆ input_xml

xmlNodePtr input_xml

private

Definition at line 74 of file LatticeDeviationEstimator.h.

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

◆ myTableID_

const int myTableID_

private

Definition at line 76 of file LatticeDeviationEstimator.h.

Referenced by LatticeDeviationEstimator::evaluate().

◆ num_sites

int num_sites

private

Definition at line 69 of file LatticeDeviationEstimator.h.

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

◆ per_xyz

bool per_xyz

private

Definition at line 72 of file LatticeDeviationEstimator.h.

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

◆ sgroup

std::string sgroup

private

Definition at line 68 of file LatticeDeviationEstimator.h.

Referenced by LatticeDeviationEstimator::evaluate(), LatticeDeviationEstimator::LatticeDeviationEstimator(), and LatticeDeviationEstimator::makeClone().

◆ spset

ParticleSet spset

private

Definition at line 67 of file LatticeDeviationEstimator.h.

Referenced by LatticeDeviationEstimator::evaluate(), LatticeDeviationEstimator::get(), LatticeDeviationEstimator::LatticeDeviationEstimator(), and LatticeDeviationEstimator::makeClone().

◆ sspecies

SpeciesSet& sspecies

private

Definition at line 66 of file LatticeDeviationEstimator.h.

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

◆ tgroup

std::string tgroup

private

Definition at line 68 of file LatticeDeviationEstimator.h.

Referenced by LatticeDeviationEstimator::evaluate(), LatticeDeviationEstimator::LatticeDeviationEstimator(), and LatticeDeviationEstimator::makeClone().

◆ tpset

ParticleSet& tpset

private

Definition at line 67 of file LatticeDeviationEstimator.h.

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

◆ tspecies

SpeciesSet& tspecies

private

Definition at line 65 of file LatticeDeviationEstimator.h.

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

◆ xyz2

std::vector<RealType> xyz2

private

Definition at line 73 of file LatticeDeviationEstimator.h.

Referenced by LatticeDeviationEstimator::evaluate(), LatticeDeviationEstimator::put(), and LatticeDeviationEstimator::setObservables().

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

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

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ LatticeDeviationEstimator()

◆ ~LatticeDeviationEstimator()

Member Function Documentation

◆ addObservables()

◆ evaluate()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ registerCollectables()

◆ resetTargetParticleSet()

◆ setObservables()

Member Data Documentation

◆ h5_index

◆ hdf5_out

◆ input_xml

◆ myTableID_

◆ num_sites

◆ per_xyz

◆ sgroup

◆ spset

◆ sspecies

◆ tgroup

◆ tpset

◆ tspecies

◆ xyz2