Inheritance diagram for StaticStructureFactor:

Collaboration diagram for StaticStructureFactor:

Public Types
using	k2_t = std::vector< RealType >

using	dens_t = std::vector< RealType >

using	pts_t = std::vector< PosType >

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 Member Functions
	StaticStructureFactor (ParticleSet &P)

	~StaticStructureFactor () override

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

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

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

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

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

void	checkout_scalar_arrays (TraceManager &tm)

void	collect_scalar_samples ()

void	delete_scalar_arrays ()

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

void	reset ()

void	report (const std::string &pad)

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...

Public Attributes
int	nspecies

std::vector< std::string >	species_name

RealType	ecut

int	nkpoints

const ParticleSet &	Pinit

Additional Inherited Members
Protected Member Functions inherited from OperatorBase
virtual void	contributeScalarQuantities ()

virtual void	checkoutScalarQuantities (TraceManager &tm)

virtual void	collectScalarQuantities ()

virtual void	deleteScalarQuantities ()

virtual void	contributeParticleQuantities ()

virtual void	checkoutParticleQuantities (TraceManager &tm)

virtual void	deleteParticleQuantities ()

virtual void	setComputeForces (bool compute)

void	setEnergyDomain (EnergyDomains edomain)
	Set the Energy Domain. More...

void	setQuantumDomain (QuantumDomains qdomain)
	set quantum domain More...

void	oneBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for one-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P)
	set quantum domain for two-body operator More...

void	twoBodyQuantumDomain (const ParticleSet &P1, const ParticleSet &P2)
	set quantum domain for two-body operator More...

void	addValue (PropertySetType &plist)
	named values to the property list More...

Protected Attributes inherited from OperatorBase
std::bitset< 8 >	update_mode_
	set the current update mode More...

Return_t	value_
	current value More...

std::string	name_
	name of this object More...

TraceRequest	request_
	whether traces are being collected More...

int	my_index_
	starting index of this object More...

Return_t	new_value_
	a new value for a proposed move More...

Walker_t *	t_walker_
	reference to the current walker More...

bool	streaming_particles_

bool	have_required_traces_

Detailed Description

Definition at line 21 of file StaticStructureFactor.h.

Member Typedef Documentation

◆ dens_t

using dens_t = std::vector<RealType>

Definition at line 25 of file StaticStructureFactor.h.

◆ k2_t

using k2_t = std::vector<RealType>

Definition at line 24 of file StaticStructureFactor.h.

◆ pts_t

using pts_t = std::vector<PosType>

Definition at line 26 of file StaticStructureFactor.h.

Constructor & Destructor Documentation

◆ StaticStructureFactor()

StaticStructureFactor ( ParticleSet & P )

Definition at line 21 of file StaticStructureFactor.cpp.

References APP_ABORT, ParticleSet::getLattice(), ParticleSet::getSpeciesSet(), StaticStructureFactor::nspecies, StaticStructureFactor::reset(), qmcplusplus::Units::time::s, SpeciesSet::size(), StaticStructureFactor::species_name, SpeciesSet::speciesName, and qmcplusplus::SUPERCELL_OPEN.

                                                            : Pinit(P)
 {
   if (P.getLattice().SuperCellEnum == SUPERCELL_OPEN)
     APP_ABORT("StaticStructureFactor is incompatible with open boundary conditions");
 
   // get particle information
   SpeciesSet& species = P.getSpeciesSet();
   nspecies            = species.size();
   for (int s = 0; s < nspecies; ++s)
     species_name.push_back(species.speciesName[s]);
   reset();
 }

◆ ~StaticStructureFactor()

~StaticStructureFactor ( )

inlineoverride

Definition at line 37 of file StaticStructureFactor.h.

37 {}

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 99 of file StaticStructureFactor.cpp.

References PooledData< T >::add(), PooledData< T >::current(), OperatorBase::my_index_, StaticStructureFactor::nkpoints, and StaticStructureFactor::nspecies.

 {
   my_index_ = collectables.current();
   std::vector<RealType> tmp(nspecies * 2 * nkpoints); // real & imag parts
   collectables.add(tmp.begin(), tmp.end());
 }

◆ checkout_scalar_arrays()

void checkout_scalar_arrays ( TraceManager & tm )

inline

Definition at line 55 of file StaticStructureFactor.h.

55 {}

◆ collect_scalar_samples()

void collect_scalar_samples ( )

inline

Definition at line 56 of file StaticStructureFactor.h.

56 {}

◆ delete_scalar_arrays()

void delete_scalar_arrays ( )

inline

Definition at line 57 of file StaticStructureFactor.h.

57 {}

◆ evaluate()

StaticStructureFactor::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 125 of file StaticStructureFactor.cpp.

References ParticleSet::Collectables, Matrix< T, Alloc >::cols(), ParticleSet::getSK(), OperatorBase::my_index_, StaticStructureFactor::nkpoints, StaticStructureFactor::nspecies, StructFact::rhok_i, StructFact::rhok_r, qmcplusplus::Units::time::s, OperatorBase::t_walker_, and Walker< t_traits, p_traits >::Weight.

 {
   RealType w                     = t_walker_->Weight;
   const Matrix<RealType>& rhok_r = P.getSK().rhok_r;
   const Matrix<RealType>& rhok_i = P.getSK().rhok_i;
   int nkptot                     = rhok_r.cols();
   for (int s = 0; s < nspecies; ++s)
   {
     int kc = my_index_ + s * 2 * nkpoints;
     //int kstart  = s*nkptot;
     //for(int k=kstart;k<kstart+nkpoints;++k,++kc)
     //  P.Collectables[kc] += w*rhok_r(k);
     //for(int k=kstart;k<kstart+nkpoints;++k,++kc)
     //  P.Collectables[kc] += w*rhok_i(k);
     for (int k = 0; k < nkpoints; ++k, ++kc)
       P.Collectables[kc] += w * rhok_r(s, k);
     for (int k = 0; k < nkpoints; ++k, ++kc)
       P.Collectables[kc] += w * rhok_i(s, k);
   }
   return 0.0;
 }

◆ get()

bool get ( std::ostream & os ) const

inlineoverridevirtual

write about the class

Implements OperatorBase.

Definition at line 61 of file StaticStructureFactor.h.

61 { return false; }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 40 of file StaticStructureFactor.h.

40 { return "StaticStructureFactor"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 44 of file StaticStructureFactor.cpp.

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

◆ put()

bool put ( xmlNodePtr cur )

overridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 50 of file StaticStructureFactor.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, StaticStructureFactor::ecut, ParticleSet::getSimulationCell(), OperatorBase::name_, StaticStructureFactor::nkpoints, StaticStructureFactor::Pinit, OhmmsAttributeSet::put(), StaticStructureFactor::report(), StaticStructureFactor::reset(), and qmcplusplus::sqrt().

 {
   using std::sqrt;
   reset();
   const k2_t& k2_init = Pinit.getSimulationCell().getKLists().ksq;
 
   std::string write_report = "no";
   OhmmsAttributeSet attrib;
   attrib.add(name_, "name");
   //attrib.add(ecut,"ecut");
   attrib.add(write_report, "report");
   attrib.put(cur);
 
   if (ecut < 0.0)
     nkpoints = k2_init.size();
   else
   {
     RealType k2cut = 2.0 * ecut;
     nkpoints       = 0;
     for (int i = 0; i < k2_init.size(); ++i)
       if (k2_init[i] < k2cut)
         nkpoints++;
   }
 
   if (nkpoints == 0)
     APP_ABORT("StaticStructureFactor::put  could not find any kpoints");
 
   ecut = .5 * k2_init[nkpoints - 1];
 
   if (write_report == "yes")
     report("  ");
 
   return true;
 }

◆ registerCollectables()

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

overridevirtual

Reimplemented from OperatorBase.

Definition at line 107 of file StaticStructureFactor.cpp.

References ObservableHelper::addProperty(), ParticleSet::getSimulationCell(), OperatorBase::my_index_, OperatorBase::name_, StaticStructureFactor::nkpoints, StaticStructureFactor::nspecies, qmcplusplus::oh, StaticStructureFactor::Pinit, qmcplusplus::Units::time::s, and StaticStructureFactor::species_name.

 {
   h5desc.emplace_back(hdf_path(name_) / "kpoints");
   auto& oh = h5desc.back();
   oh.addProperty(const_cast<std::vector<PosType>&>(Pinit.getSimulationCell().getKLists().kpts_cart), "value", file);
 
   std::vector<int> ng(2);
   ng[0] = 2;
   ng[1] = nkpoints;
   for (int s = 0; s < nspecies; ++s)
   {
     h5desc.emplace_back(hdf_path{species_name[s]});
     auto& ohSpeciesName = h5desc.back();
     ohSpeciesName.set_dimensions(ng, my_index_ + s * 2 * nkpoints);
   }
 }

◆ report()

void report ( const std::string & pad )

Definition at line 86 of file StaticStructureFactor.cpp.

References qmcplusplus::app_log(), StaticStructureFactor::ecut, OperatorBase::name_, StaticStructureFactor::nkpoints, StaticStructureFactor::nspecies, qmcplusplus::Units::time::s, and StaticStructureFactor::species_name.

Referenced by StaticStructureFactor::put().

 {
   app_log() << pad << "StaticStructureFactor report" << std::endl;
   app_log() << pad << "  name     = " << name_ << std::endl;
   app_log() << pad << "  ecut     = " << ecut << std::endl;
   app_log() << pad << "  nkpoints = " << nkpoints << std::endl;
   app_log() << pad << "  nspecies = " << nspecies << std::endl;
   for (int s = 0; s < nspecies; ++s)
     app_log() << pad << "    species[" << s << "] = " << species_name[s] << std::endl;
   app_log() << pad << "end StaticStructureFactor report" << std::endl;
 }

◆ reset()

void reset ( )

Definition at line 35 of file StaticStructureFactor.cpp.

References OperatorBase::COLLECTABLE, StaticStructureFactor::ecut, OperatorBase::name_, StaticStructureFactor::nkpoints, and OperatorBase::update_mode_.

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

 {
   name_ = "StaticStructureFactor";
   update_mode_.set(COLLECTABLE, 1);
   ecut     = -1.0;
   nkpoints = -1;
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

inlineoverridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 50 of file StaticStructureFactor.h.

50 {}

◆ setObservables()

void setObservables ( PropertySetType & plist )

inlineoverridevirtual

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 51 of file StaticStructureFactor.h.

51 {}

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

inlineoverridevirtual

Reimplemented from OperatorBase.

Definition at line 52 of file StaticStructureFactor.h.

52 {}

Member Data Documentation

◆ ecut

RealType ecut

Definition at line 31 of file StaticStructureFactor.h.

Referenced by StaticStructureFactor::put(), StaticStructureFactor::report(), and StaticStructureFactor::reset().

◆ nkpoints

int nkpoints

Definition at line 32 of file StaticStructureFactor.h.

Referenced by StaticStructureFactor::addObservables(), StaticStructureFactor::evaluate(), StaticStructureFactor::put(), StaticStructureFactor::registerCollectables(), StaticStructureFactor::report(), and StaticStructureFactor::reset().

◆ nspecies

int nspecies

Definition at line 29 of file StaticStructureFactor.h.

Referenced by StaticStructureFactor::addObservables(), StaticStructureFactor::evaluate(), StaticStructureFactor::registerCollectables(), StaticStructureFactor::report(), and StaticStructureFactor::StaticStructureFactor().

◆ Pinit

const ParticleSet& Pinit

Definition at line 33 of file StaticStructureFactor.h.

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

◆ species_name

std::vector<std::string> species_name

Definition at line 30 of file StaticStructureFactor.h.

Referenced by StaticStructureFactor::registerCollectables(), StaticStructureFactor::report(), and StaticStructureFactor::StaticStructureFactor().

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

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

Public Types

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ dens_t

◆ k2_t

◆ pts_t

Constructor & Destructor Documentation

◆ StaticStructureFactor()

◆ ~StaticStructureFactor()

Member Function Documentation

◆ addObservables()

◆ checkout_scalar_arrays()

◆ collect_scalar_samples()

◆ delete_scalar_arrays()

◆ evaluate()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ registerCollectables()

◆ report()

◆ reset()

◆ resetTargetParticleSet()

◆ setObservables()

◆ setParticlePropertyList()

Member Data Documentation

◆ ecut

◆ nkpoints

◆ nspecies

◆ Pinit

◆ species_name