SkAllEstimator evaluate the structure factor of the target particleset. More...

Inheritance diagram for SkAllEstimator:

Collaboration diagram for SkAllEstimator:

Public Member Functions
	SkAllEstimator (ParticleSet &ions, ParticleSet &elns)

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

void	resetTargetParticleSet (ParticleSet &P) override
	Reset the data with the target ParticleSet. More...

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

void	evaluateIonIon ()

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 > &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
	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

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...

Protected Member Functions
void	resize ()
	resize the internal data More...

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
ParticleSet *	elns

ParticleSet *	ions

int	NumSpecies
	number of species More...

int	NumeSpecies

int	NumIonSpecies

unsigned int	NumK
	number of kpoints More...

int	MaxKshell
	number of kshells More...

RealType	OneOverN
	normalization factor More...

std::vector< int >	Kshell
	kshell counters More...

std::vector< RealType >	Kmag
	instantaneous structure factor More...

std::vector< RealType >	OneOverDnk
	1.0/degenracy for a kshell More...

Vector< RealType >	RhokTot_r
	$rho_k = \sum_{\alpha} \rho_k^{\alpha}$ for species index $\alpha$ More...

Vector< RealType >	RhokTot_i

Vector< RealType >	values

bool	hdf5_out

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_

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 > >

Detailed Description

SkAllEstimator evaluate the structure factor of the target particleset.

Definition at line 29 of file SkAllEstimator.h.

Constructor & Destructor Documentation

◆ SkAllEstimator()

SkAllEstimator	(	ParticleSet &	ions,
		ParticleSet &	elns
	)

Definition at line 26 of file SkAllEstimator.cpp.

References OperatorBase::COLLECTABLE, SkAllEstimator::elns, ParticleSet::getSimulationCell(), ParticleSet::getSpeciesSet(), SpeciesSet::getTotalNum(), ParticleSet::getTotalNum(), SkAllEstimator::hdf5_out, SkAllEstimator::ions, SkAllEstimator::Kmag, SkAllEstimator::Kshell, SkAllEstimator::MaxKshell, SkAllEstimator::NumeSpecies, SkAllEstimator::NumIonSpecies, SkAllEstimator::NumK, SkAllEstimator::OneOverDnk, SkAllEstimator::OneOverN, Vector< T, Alloc >::resize(), SkAllEstimator::RhokTot_i, SkAllEstimator::RhokTot_r, qmcplusplus::sqrt(), OperatorBase::update_mode_, and SkAllEstimator::values.

 {
   elns          = &target;
   ions          = &source;
   NumeSpecies   = elns->getSpeciesSet().getTotalNum();
   NumIonSpecies = ions->getSpeciesSet().getTotalNum();
   update_mode_.set(COLLECTABLE, 1);
 
   NumK      = source.getSimulationCell().getKLists().numk;
   OneOverN  = 1.0 / static_cast<RealType>(source.getTotalNum());
   Kshell    = source.getSimulationCell().getKLists().kshell;
   MaxKshell = Kshell.size() - 1;
 
   RhokTot_r.resize(NumK);
   RhokTot_i.resize(NumK);
 
   //for values, we are including e-e structure factor, and e-Ion.  So a total of NumIonSpecies+1 structure factors.
   //+2 for the real and imaginary parts of rho_k^e
   values.resize(3 * NumK);
   Kmag.resize(MaxKshell);
   OneOverDnk.resize(MaxKshell);
   for (int ks = 0; ks < MaxKshell; ks++)
   {
     Kmag[ks]       = std::sqrt(source.getSimulationCell().getKLists().ksq[Kshell[ks]]);
     OneOverDnk[ks] = 1.0 / static_cast<RealType>(Kshell[ks + 1] - Kshell[ks]);
   }
   hdf5_out = false;
 }

Member Function Documentation

◆ addObservables() [1/2]

void addObservables ( PropertySetType & plist )

Definition at line 181 of file SkAllEstimator.cpp.

References RecordNamedProperty< T >::add(), OperatorBase::my_index_, SkAllEstimator::NumK, and RecordNamedProperty< T >::size().

Referenced by qmcplusplus::TEST_CASE().

 {
   my_index_ = plist.size();
   //First the electron structure factor
   for (int i = 0; i < NumK; i++)
   {
     std::stringstream sstr;
     sstr << "rhok_e_e_" << i;
     int id = plist.add(sstr.str());
   }
   //Now the e-Ion structure factors.  IonIon are dumped to file, and not evaluated.
   //    for (int ionSpec=0; ionSpec<NumIonSpecies; ionSpec++)
   //    {
   //       for (int i=0; i<NumK; i++)
   //       {
   //         std::stringstream sstr;
   //         sstr << "rhok_e_" <<ionSpec<<"_"<<i;
   //         int id=plist.add(sstr.str());
   //       }
   //    }
   for (int k = 0; k < NumK; k++)
   {
     std::stringstream sstr1, sstr2;
     sstr1 << "rhok_e_r_" << k;
     sstr2 << "rhok_e_i_" << k;
     int id  = plist.add(sstr1.str());
     int id2 = plist.add(sstr2.str());
   }
 }

◆ 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 141 of file SkAllEstimator.cpp.

References PooledData< T >::add(), RecordNamedProperty< T >::add(), SkAllEstimator::hdf5_out, OperatorBase::my_index_, SkAllEstimator::NumK, PooledData< T >::size(), and RecordNamedProperty< T >::size().

 {
   if (hdf5_out)
   {
     my_index_ = collectables.size();
     std::vector<RealType> tmp(3 * NumK); // space for e-e modulus, e real, e imag
     collectables.add(tmp.begin(), tmp.end());
   }
   else
   {
     my_index_ = plist.size();
     //First the electron structure factor
     for (int i = 0; i < NumK; i++)
     {
       std::stringstream sstr;
       sstr << "rhok_e_e_" << i;
       int id = plist.add(sstr.str());
     }
     //Now the e-Ion structure factors.  IonIon are dumped to file, and not evaluated.
     //    for (int ionSpec=0; ionSpec<NumIonSpecies; ionSpec++)
     //    {
     //       for (int i=0; i<NumK; i++)
     //       {
     //         std::stringstream sstr;
     //         sstr << "rhok_e_" <<ionSpec<<"_"<<i;
     //         int id=plist.add(sstr.str());
     //       }
     //    }
 
     for (int k = 0; k < NumK; k++)
     {
       std::stringstream sstr1, sstr2;
       sstr1 << "rhok_e_r_" << k;
       sstr2 << "rhok_e_i_" << k;
       int id  = plist.add(sstr1.str());
       int id2 = plist.add(sstr2.str());
     }
   }
 }

◆ evaluate()

SkAllEstimator::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 SkAllEstimator.cpp.

References qmcplusplus::accumulate_elements(), Vector< T, Alloc >::begin(), ParticleSet::Collectables, copy(), qmcplusplus::for(), ParticleSet::getSK(), SkAllEstimator::hdf5_out, OperatorBase::my_index_, SkAllEstimator::NumeSpecies, SkAllEstimator::NumK, StructFact::rhok_i, StructFact::rhok_r, SkAllEstimator::RhokTot_i, SkAllEstimator::RhokTot_r, OperatorBase::t_walker_, SkAllEstimator::values, and Walker< t_traits, p_traits >::Weight.

Referenced by qmcplusplus::TEST_CASE().

 {
   // Segfaults unless setHistories() is called prior
   RealType w = t_walker_->Weight;
   //sum over species
   std::copy(P.getSK().rhok_r[0], P.getSK().rhok_r[0] + NumK, RhokTot_r.begin());
   std::copy(P.getSK().rhok_i[0], P.getSK().rhok_i[0] + NumK, RhokTot_i.begin());
   for (int i = 1; i < NumeSpecies; ++i)
     accumulate_elements(P.getSK().rhok_r[i], P.getSK().rhok_r[i] + NumK, RhokTot_r.begin());
   for (int i = 1; i < NumeSpecies; ++i)
     accumulate_elements(P.getSK().rhok_i[i], P.getSK().rhok_i[i] + NumK, RhokTot_i.begin());
 
   for (int k = 0; k < NumK; k++)
     values[k] = w * (RhokTot_r[k] * RhokTot_r[k] + RhokTot_i[k] * RhokTot_i[k]);
 
   //    for (int ionSpec=0; ionSpec<NumIonSpecies; ionSpec++)
   //    {
   //     for(int k=0; k<NumK; k++)
   //     {
   //    RealType rhok_A_r(ions->getSK().rhok_r[ionSpec][k]), rhok_A_i(ions->getSK().rhok_i[ionSpec][k]);
   //    values[(ionSpec+1)*NumK+k]=RhokTot_r[k]*rhok_A_r+RhokTot_i[k]*rhok_A_i;
   //     }
   //    }
 
   if (hdf5_out)
   {
     int kc = my_index_;
     for (int k = 0; k < NumK; k++, kc++)
       P.Collectables[kc] += values[k];
     for (int k = 0; k < NumK; k++, kc++)
       P.Collectables[kc] += w * RhokTot_r[k];
     for (int k = 0; k < NumK; k++, kc++)
       P.Collectables[kc] += w * RhokTot_i[k];
   }
   else
   {
     for (int k = 0; k < NumK; k++)
     {
       values[NumK + 2 * k]     = w * RhokTot_r[k];
       values[NumK + 2 * k + 1] = w * RhokTot_i[k];
     }
   }
   return 0.0;
 }

◆ evaluateIonIon()

void evaluateIonIon ( )

Definition at line 58 of file SkAllEstimator.cpp.

References ParticleSet::getSimulationCell(), ParticleSet::getSK(), SkAllEstimator::ions, SkAllEstimator::NumIonSpecies, SkAllEstimator::NumK, StructFact::rhok_i, and StructFact::rhok_r.

Referenced by SkAllEstimator::put().

 {
   std::stringstream ss;
   ss << " kx ky kz";
 
   std::ofstream skfile;
   std::stringstream filebuffer;
   skfile.open("rhok_IonIon.dat");
   for (int i = 0; i < NumIonSpecies; i++)
     ss << " rho_" << i << "_r"
        << " rho_" << i << "_i";
 
   filebuffer << ss.str() << std::endl;
 
   for (int k = 0; k < NumK; k++)
   {
     PosType kvec = ions->getSimulationCell().getKLists().kpts_cart[k];
 
     filebuffer << kvec;
     for (int i = 0; i < NumIonSpecies; i++)
     {
       double rho_i(0.0);
       double rho_r(0.0);
 
       rho_r = ions->getSK().rhok_r[i][k];
       rho_i = ions->getSK().rhok_i[i][k];
       filebuffer << " " << rho_r << " " << rho_i;
     }
 
     filebuffer << std::endl;
   }
 
   skfile << filebuffer.str();
 
   skfile.close();
 }

◆ get()

bool get ( std::ostream & os ) const

overridevirtual

write about the class

Implements OperatorBase.

Definition at line 278 of file SkAllEstimator.cpp.

References qmcplusplus::app_log(), SkAllEstimator::MaxKshell, SkAllEstimator::NumeSpecies, SkAllEstimator::NumIonSpecies, and SkAllEstimator::NumK.

Referenced by qmcplusplus::TEST_CASE().

 {
   app_log() << std::fixed;
   app_log() << "\n";
   app_log() << "  SkAllEstimator Settings:\n";
   app_log() << "  ========================\n";
   app_log() << "    NumeSpecies " << std::setw(10) << std::setprecision(4) << NumeSpecies << "\n";
   app_log() << "  NumIonSpecies " << std::setw(10) << std::setprecision(4) << NumIonSpecies << "\n";
   app_log() << "           NumK " << std::setw(10) << std::setprecision(4) << NumK << "\n";
   app_log() << "      MaxKshell " << std::setw(10) << std::setprecision(4) << MaxKshell << "\n";
 
   return true;
 }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 34 of file SkAllEstimator.h.

34 { return "SkAllEstimator"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 292 of file SkAllEstimator.cpp.

References SkAllEstimator::hdf5_out, and OperatorBase::my_index_.

 {
   std::unique_ptr<SkAllEstimator> myclone = std::make_unique<SkAllEstimator>(*this);
   myclone->hdf5_out                       = hdf5_out;
   myclone->my_index_                      = my_index_;
   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 253 of file SkAllEstimator.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), SkAllEstimator::evaluateIonIon(), SkAllEstimator::hdf5_out, and OhmmsAttributeSet::put().

Referenced by qmcplusplus::TEST_CASE().

 {
   OhmmsAttributeSet pAttrib;
   std::string hdf5_flag         = "no";
   std::string write_ionion_flag = "no";
 
   pAttrib.add(hdf5_flag, "hdf5");
   pAttrib.add(write_ionion_flag, "writeionion");
   pAttrib.put(cur);
   if (hdf5_flag == "yes")
     hdf5_out = true;
   else
     hdf5_out = false;
   app_log() << "hdf5_out= " << hdf5_out << "\n";
 
   if (write_ionion_flag == "Yes" || write_ionion_flag == "yes")
   {
     app_log() << "SkAll:  evaluateIonIon()\n";
     evaluateIonIon();
   }
   return true;
 }

◆ registerCollectables()

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

overridevirtual

Reimplemented from OperatorBase.

Definition at line 224 of file SkAllEstimator.cpp.

References ParticleSet::getSimulationCell(), SkAllEstimator::hdf5_out, SkAllEstimator::ions, OperatorBase::my_index_, OperatorBase::name_, and SkAllEstimator::NumK.

 {
   if (!hdf5_out)
     return;
 
   // Add k-point information
   hdf_path hdf_name{name_};
   h5desc.emplace_back(hdf_name / "kpoints");
   auto& ohKPoints = h5desc.back();
   ohKPoints.addProperty(const_cast<std::vector<PosType>&>(ions->getSimulationCell().getKLists().kpts_cart), "value",
                         file);
 
   // Add electron-electron S(k)
   std::vector<int> ng(1);
   ng[0] = NumK;
   //  modulus
   h5desc.emplace_back(hdf_name / "rhok_e_e");
   auto& ohRhoKEE = h5desc.back();
   ohRhoKEE.set_dimensions(ng, my_index_);
   //  real part
   h5desc.emplace_back(hdf_name / "rhok_e_r");
   auto& ohRhoKER = h5desc.back();
   ohRhoKER.set_dimensions(ng, my_index_ + NumK);
   //  imaginary part
   h5desc.emplace_back(hdf_name / "rhok_e_i");
   auto& ohRhoKEI = h5desc.back();
   ohRhoKEI.set_dimensions(ng, my_index_ + 2 * NumK);
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 55 of file SkAllEstimator.cpp.

References SkAllEstimator::elns.

55 { elns = &P; }

qmcplusplus::SkAllEstimator::elns

ParticleSet * elns

Definition: SkAllEstimator.h:52

◆ resize()

void resize ( )

protected

resize the internal data

The argument list is not completed

◆ 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 211 of file SkAllEstimator.cpp.

References RecordNamedProperty< T >::begin(), Vector< T, Alloc >::begin(), copy(), Vector< T, Alloc >::end(), SkAllEstimator::hdf5_out, OperatorBase::my_index_, and SkAllEstimator::values.

 {
   if (!hdf5_out)
     std::copy(values.begin(), values.end(), plist.begin() + my_index_);
 }

◆ setParticlePropertyList()

void setParticlePropertyList	(	PropertySetType &	plist,
		int	offset
	)

overridevirtual

Reimplemented from OperatorBase.

Definition at line 217 of file SkAllEstimator.cpp.

References RecordNamedProperty< T >::begin(), Vector< T, Alloc >::begin(), copy(), Vector< T, Alloc >::end(), SkAllEstimator::hdf5_out, OperatorBase::my_index_, and SkAllEstimator::values.

 {
   if (!hdf5_out)
     std::copy(values.begin(), values.end(), plist.begin() + my_index_ + offset);
 }

Member Data Documentation

◆ elns

ParticleSet* elns

protected

Definition at line 52 of file SkAllEstimator.h.

Referenced by SkAllEstimator::resetTargetParticleSet(), and SkAllEstimator::SkAllEstimator().

◆ hdf5_out

bool hdf5_out

protected

Definition at line 79 of file SkAllEstimator.h.

Referenced by SkAllEstimator::addObservables(), SkAllEstimator::evaluate(), SkAllEstimator::makeClone(), SkAllEstimator::put(), SkAllEstimator::registerCollectables(), SkAllEstimator::setObservables(), SkAllEstimator::setParticlePropertyList(), and SkAllEstimator::SkAllEstimator().

◆ ions

ParticleSet* ions

protected

Definition at line 53 of file SkAllEstimator.h.

Referenced by SkAllEstimator::evaluateIonIon(), SkAllEstimator::registerCollectables(), and SkAllEstimator::SkAllEstimator().

◆ Kmag

std::vector<RealType> Kmag

protected

instantaneous structure factor

Definition at line 67 of file SkAllEstimator.h.

Referenced by SkAllEstimator::SkAllEstimator().

◆ Kshell

std::vector<int> Kshell

protected

kshell counters

Definition at line 65 of file SkAllEstimator.h.

Referenced by SkAllEstimator::SkAllEstimator().

◆ MaxKshell

int MaxKshell

protected

number of kshells

Definition at line 61 of file SkAllEstimator.h.

Referenced by SkAllEstimator::get(), and SkAllEstimator::SkAllEstimator().

◆ NumeSpecies

int NumeSpecies

protected

Definition at line 56 of file SkAllEstimator.h.

Referenced by SkAllEstimator::evaluate(), SkAllEstimator::get(), and SkAllEstimator::SkAllEstimator().

◆ NumIonSpecies

int NumIonSpecies

protected

Definition at line 57 of file SkAllEstimator.h.

Referenced by SkAllEstimator::evaluateIonIon(), SkAllEstimator::get(), and SkAllEstimator::SkAllEstimator().

◆ NumK

unsigned int NumK

protected

number of kpoints

Definition at line 59 of file SkAllEstimator.h.

Referenced by SkAllEstimator::addObservables(), SkAllEstimator::evaluate(), SkAllEstimator::evaluateIonIon(), SkAllEstimator::get(), SkAllEstimator::registerCollectables(), and SkAllEstimator::SkAllEstimator().

◆ NumSpecies

int NumSpecies

protected

number of species

Definition at line 55 of file SkAllEstimator.h.

◆ OneOverDnk

std::vector<RealType> OneOverDnk

protected

1.0/degenracy for a kshell

Definition at line 69 of file SkAllEstimator.h.

Referenced by SkAllEstimator::SkAllEstimator().

◆ OneOverN

RealType OneOverN

protected

normalization factor

Definition at line 63 of file SkAllEstimator.h.

Referenced by SkAllEstimator::SkAllEstimator().

◆ RhokTot_i

Vector<RealType> RhokTot_i

protected

Definition at line 71 of file SkAllEstimator.h.

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

◆ RhokTot_r

Vector<RealType> RhokTot_r

protected

$rho_k = \sum_{\alpha} \rho_k^{\alpha}$ for species index $\alpha$

Definition at line 71 of file SkAllEstimator.h.

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

◆ values

Vector<RealType> values

protected

Definition at line 72 of file SkAllEstimator.h.

Referenced by SkAllEstimator::evaluate(), SkAllEstimator::setObservables(), SkAllEstimator::setParticlePropertyList(), and SkAllEstimator::SkAllEstimator().

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

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ SkAllEstimator()

Member Function Documentation

◆ addObservables() [1/2]

◆ addObservables() [2/2]

◆ evaluate()

◆ evaluateIonIon()

◆ get()

◆ getClassName()

◆ makeClone()

◆ put()

◆ registerCollectables()

◆ resetTargetParticleSet()

◆ resize()

◆ setObservables()

◆ setParticlePropertyList()

Member Data Documentation

◆ elns

◆ hdf5_out

◆ ions

◆ Kmag

◆ Kshell

◆ MaxKshell

◆ NumeSpecies

◆ NumIonSpecies

◆ NumK

◆ NumSpecies

◆ OneOverDnk

◆ OneOverN

◆ RhokTot_i

◆ RhokTot_r

◆ values