Inheritance diagram for SOECPotential:

Collaboration diagram for SOECPotential:

Classes
struct	SOECPotentialMultiWalkerResource

Public Member Functions
	SOECPotential (ParticleSet &ions, ParticleSet &els, TrialWaveFunction &psi, bool use_exact_spin)
	constructor More...

	~SOECPotential () override

bool	dependsOnWaveFunction () const override
	return true if this operator depends on a wavefunction 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...

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

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

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

void	mw_evaluatePerParticle (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< ListenerVector< Real >> &listeners, const std::vector< ListenerVector< Real >> &listeners_ions) const 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	addComponent (int groupID, std::unique_ptr< SOECPComponent > &&pp)

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

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

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

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

Public Member Functions inherited from OperatorBase
	OperatorBase ()
	Construct a new Operator Base object Default and unique empty constructor. More...

virtual	~OperatorBase ()=default

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	addObservables (PropertySetType &plist, BufferType &collectables)
	named values to the property list Default implementaton uses addValue(plist_) 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	registerCollectables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const

virtual void	setObservables (PropertySetType &plist)
	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...

virtual void	setParticlePropertyList (PropertySetType &plist, int offset)

virtual void	setHistories (Walker_t &ThisWalker)

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	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	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 Protected Member Functions
static void	mw_evaluateImpl (const RefVectorWithLeader< OperatorBase > &o_list, const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, std::optional< ListenerOption< Real >> listeners, bool keep_grid=false)

Protected Attributes
RandomBase< FullPrecRealType > *	my_rng_

std::vector< SOECPComponent * >	pp_

std::vector< std::unique_ptr< SOECPComponent > >	ppset_

ParticleSet &	ion_config_

TrialWaveFunction &	psi_

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_

Private Types
using	Real = QMCTraits::RealType

Private Member Functions
void	evaluateImpl (ParticleSet &elec, bool keep_grid=false)

Private Attributes
int	num_ions_
	number of ions More...

int	my_table_index_
	index of distance table for ion-el pair More...

ParticleSet &	peln_
	reference to the electrons More...

NeighborLists	elec_neighbor_ions_
	neighborlist of electrons More...

NeighborLists	ion_neighbor_elecs_
	neighborlist of ions More...

std::vector< std::vector< NLPPJob< RealType > > >	sopp_jobs_

ResourceHandle< SOECPotentialMultiWalkerResource >	mw_res_handle_

const bool	use_exact_spin_

Friends
class	testing::TestSOECPotential

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...

Detailed Description

Definition at line 28 of file SOECPotential.h.

Member Typedef Documentation

◆ Real

using Real = QMCTraits::RealType

private

Definition at line 31 of file SOECPotential.h.

Constructor & Destructor Documentation

◆ SOECPotential()

SOECPotential	(	ParticleSet &	ions,
		ParticleSet &	els,
		TrialWaveFunction &	psi,
		bool	use_exact_spin
	)

constructor

Parameters

ionic	positions
els	electronic poitions
psi	Trial wave function

Definition at line 44 of file SOECPotential.cpp.

References ParticleSet::addTable(), ParticleSet::getSpeciesSet(), SpeciesSet::getTotalNum(), ParticleSet::getTotalNum(), ParticleSet::groups(), ParticleSet::groupsize(), SOECPotential::ion_config_, SOECPotential::my_table_index_, SOECPotential::num_ions_, OperatorBase::POTENTIAL, SOECPotential::pp_, SOECPotential::ppset_, OperatorBase::setEnergyDomain(), SOECPotential::sopp_jobs_, and OperatorBase::twoBodyQuantumDomain().

     : my_rng_(nullptr),
       ion_config_(ions),
       psi_(psi),
       peln_(els),
       elec_neighbor_ions_(els),
       ion_neighbor_elecs_(ions),
       use_exact_spin_(use_exact_spin)
 {
   setEnergyDomain(POTENTIAL);
   twoBodyQuantumDomain(ions, els);
   my_table_index_ = els.addTable(ions);
   num_ions_       = ions.getTotalNum();
   pp_.resize(num_ions_, nullptr);
   ppset_.resize(ion_config_.getSpeciesSet().getTotalNum());
   sopp_jobs_.resize(els.groups());
   for (size_t ig = 0; ig < els.groups(); ig++)
     sopp_jobs_[ig].reserve(2 * els.groupsize(ig));
 }

◆ ~SOECPotential()

~SOECPotential ( )

overridedefault

Member Function Documentation

◆ acquireResource()

void acquireResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< OperatorBase > &	o_list
	)		const

overridevirtual

Acquire a shared resource from a collection.

Parameters

collection
o_list

Reimplemented from OperatorBase.

Definition at line 331 of file SOECPotential.cpp.

References RefVectorWithLeader< T >::getCastedLeader(), ResourceCollection::lendResource(), and SOECPotential::mw_res_handle_.

 {
   auto& O_leader          = o_list.getCastedLeader<SOECPotential>();
   O_leader.mw_res_handle_ = collection.lendResource<SOECPotentialMultiWalkerResource>();
 }

◆ addComponent()

void addComponent	(	int	groupID,
		std::unique_ptr< SOECPComponent > &&	pp
	)

Definition at line 311 of file SOECPotential.cpp.

References ParticleSet::GroupID, SOECPotential::ion_config_, SOECPotential::pp_, and SOECPotential::ppset_.

Referenced by qmcplusplus::doSOECPotentialTest().

 {
   for (int iat = 0; iat < pp_.size(); iat++)
     if (ion_config_.GroupID[iat] == groupID)
       pp_[iat] = ppot.get();
   ppset_[groupID] = std::move(ppot);
 }

◆ createResource()

void createResource ( ResourceCollection & collection ) const

overridevirtual

Initialize a shared resource and hand it to a collection.

Parameters

collection

Reimplemented from OperatorBase.

Definition at line 319 of file SOECPotential.cpp.

References ResourceCollection::addResource(), and SOECPotential::ppset_.

Referenced by qmcplusplus::doSOECPotentialTest().

 {
   auto new_res = std::make_unique<SOECPotentialMultiWalkerResource>();
   for (int ig = 0; ig < ppset_.size(); ig++)
     if (ppset_[ig]->getVP())
     {
       ppset_[ig]->getVP()->createResource(new_res->collection);
       break;
     }
   auto resource_index = collection.addResource(std::move(new_res));
 }

◆ dependsOnWaveFunction()

bool dependsOnWaveFunction ( ) const

inlineoverridevirtual

return true if this operator depends on a wavefunction

Reimplemented from OperatorBase.

Definition at line 37 of file SOECPotential.h.

37 { return true; }

◆ evaluate()

SOECPotential::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 68 of file SOECPotential.cpp.

References SOECPotential::evaluateImpl(), and OperatorBase::value_.

 {
   evaluateImpl(P, false);
   return value_;
 }

◆ evaluateDeterministic()

SOECPotential::Return_t evaluateDeterministic ( ParticleSet & P )

overridevirtual

Evaluate the local energy contribution of this component, deterministically based on current state.

The correct behavior of this routine requires estimators with non-deterministic components in their evaluate() function to override this function.

Parameters

P	input configuration containing N particles

Returns: the value of the Hamiltonian component

Reimplemented from OperatorBase.

Definition at line 74 of file SOECPotential.cpp.

References SOECPotential::evaluateImpl(), and OperatorBase::value_.

 {
   evaluateImpl(P, true);
   return value_;
 }

◆ evaluateImpl()

void evaluateImpl	(	ParticleSet &	elec,
		bool	keep_grid = `false`
	)

private

Definition at line 80 of file SOECPotential.cpp.

References SOECPotential::elec_neighbor_ions_, qmcplusplus::generateRandomRotationMatrix(), ParticleSet::getDistTableAB(), NeighborLists::getNeighborList(), ParticleSet::getTotalNum(), SOECPotential::ion_neighbor_elecs_, SOECPotential::my_rng_, SOECPotential::my_table_index_, SOECPotential::num_ions_, SOECPotential::pp_, SOECPotential::ppset_, SOECPotential::psi_, SOECPotential::use_exact_spin_, and OperatorBase::value_.

Referenced by TestSOECPotential::evalFast(), SOECPotential::evaluate(), and SOECPotential::evaluateDeterministic().

 {
   value_ = 0.0;
   if (!keep_grid)
     for (int ipp = 0; ipp < ppset_.size(); ipp++)
       if (ppset_[ipp])
         ppset_[ipp]->rotateQuadratureGrid(generateRandomRotationMatrix(*my_rng_));
 
   const auto& ble = P.getDistTableAB(my_table_index_);
   for (int iat = 0; iat < num_ions_; iat++)
     ion_neighbor_elecs_.getNeighborList(iat).clear();
   for (int jel = 0; jel < P.getTotalNum(); jel++)
     elec_neighbor_ions_.getNeighborList(jel).clear();
 
   for (int jel = 0; jel < P.getTotalNum(); jel++)
   {
     const auto& dist               = ble.getDistRow(jel);
     const auto& displ              = ble.getDisplRow(jel);
     std::vector<int>& NeighborIons = elec_neighbor_ions_.getNeighborList(jel);
     for (int iat = 0; iat < num_ions_; iat++)
       if (pp_[iat] != nullptr && dist[iat] < pp_[iat]->getRmax())
       {
         RealType pairpot = 0;
         if (use_exact_spin_)
           pairpot = pp_[iat]->evaluateOneExactSpinIntegration(P, iat, psi_, jel, dist[iat], -displ[iat]);
         else
           pairpot = pp_[iat]->evaluateOne(P, iat, psi_, jel, dist[iat], -displ[iat]);
         value_ += pairpot;
         NeighborIons.push_back(iat);
         ion_neighbor_elecs_.getNeighborList(iat).push_back(jel);
       }
   }
 }

◆ evaluateValueAndDerivatives()

SOECPotential::Return_t evaluateValueAndDerivatives	(	ParticleSet &	P,
		const opt_variables_type &	optvars,
		const Vector< ValueType > &	dlogpsi,
		Vector< ValueType > &	dhpsioverpsi
	)

overridevirtual

Evaluate value and derivatives wrt the optimizables.

Default uses evaluate.

Parameters

P
optvars
dlogpsi
dhpsioverpsi

Returns: Return_t

Reimplemented from OperatorBase.

Definition at line 114 of file SOECPotential.cpp.

References qmcplusplus::generateRandomRotationMatrix(), DistanceTableAB::getDistRow(), ParticleSet::getDistTableAB(), ParticleSet::getTotalNum(), SOECPotential::my_rng_, SOECPotential::my_table_index_, SOECPotential::num_ions_, SOECPotential::pp_, SOECPotential::ppset_, SOECPotential::psi_, and OperatorBase::value_.

 {
   value_ = 0.0;
   for (int ipp = 0; ipp < ppset_.size(); ipp++)
     if (ppset_[ipp])
       ppset_[ipp]->rotateQuadratureGrid(generateRandomRotationMatrix(*my_rng_));
 
   const auto& ble = P.getDistTableAB(my_table_index_);
   for (int jel = 0; jel < P.getTotalNum(); jel++)
   {
     const auto& dist  = ble.getDistRow(jel);
     const auto& displ = ble.getDisplRow(jel);
     for (int iat = 0; iat < num_ions_; iat++)
       if (pp_[iat] != nullptr && dist[iat] < pp_[iat]->getRmax())
         value_ += pp_[iat]->evaluateValueAndDerivatives(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi,
                                                         dhpsioverpsi);
   }
   return value_;
 }

◆ get()

bool get ( std::ostream & os ) const

inlineoverridevirtual

write about the class

Implements OperatorBase.

Definition at line 61 of file SOECPotential.h.

References OhmmsElementBase::getName(), and SOECPotential::ion_config_.

   {
     os << "SOECPotential: " << ion_config_.getName();
     return true;
   }

◆ getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements OperatorBase.

Definition at line 38 of file SOECPotential.h.

38 { return "SOECPotential"; }

◆ makeClone()

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

finalvirtual

Implements OperatorBase.

Definition at line 302 of file SOECPotential.cpp.

References SOECPotential::ion_config_, SOECPotential::ppset_, and SOECPotential::use_exact_spin_.

Referenced by qmcplusplus::doSOECPotentialTest().

 {
   std::unique_ptr<SOECPotential> myclone = std::make_unique<SOECPotential>(ion_config_, qp, psi, use_exact_spin_);
   for (int ig = 0; ig < ppset_.size(); ++ig)
     if (ppset_[ig])
       myclone->addComponent(ig, std::unique_ptr<SOECPComponent>(ppset_[ig]->makeClone(qp)));
   return myclone;
 }

◆ mw_evaluate()

void mw_evaluate	(	const RefVectorWithLeader< OperatorBase > &	o_list,
		const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list
	)		const

overridevirtual

Evaluate the contribution of this component of multiple walkers.

Take o_list and p_list update evaluation result variables in o_list? really should reduce vector of local_energies. matching the ordering and size of o list the this can be call for 1 or more QMCHamiltonians

Parameters

o_list
wf_list
p_list

Temporary raw omp pragma for simple thread parallelism ignoring the driver level concurrency

TODO: replace this with a proper abstraction. It should adequately describe the behavior and strictly limit the activation of this level concurrency to when it is intended. It is unlikely to belong in this function.

This implicitly depends on openmp work division logic. Essentially adhoc runtime crowds over which we have given up control of thread/global scope. How many walkers per thread? How to handle their data movement if any of these hamiltonians should be accelerated? We can neither reason about or describe it in C++

As I understand it it should only be required for as long as the AMD openmp offload compliler is incapable of running multiple threads. They should/must fix their compiler before delivery of frontier and it should be removed at that point at latest

If you want 16 threads of 1 walker that should be 16 crowds of 1 not one crowd of 16 with openmp thrown in at hamiltonian level. If this must be different from the other crowd batching. Make this a reasoned about and controlled level of concurency blocking at the driver level.

This is only thread safe only if each walker has a complete set of anything involved in an Operator.evaluate.

Reimplemented from OperatorBase.

Definition at line 137 of file SOECPotential.cpp.

References SOECPotential::mw_evaluateImpl().

 {
   mw_evaluateImpl(o_list, wf_list, p_list, std::nullopt);
 }

◆ mw_evaluateImpl()

void mw_evaluateImpl	(	const RefVectorWithLeader< OperatorBase > &	o_list,
		const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		std::optional< ListenerOption< Real >>	listeners,
		bool	keep_grid = `false`
	)

staticprotected

Definition at line 154 of file SOECPotential.cpp.

References qmcplusplus::generateRandomRotationMatrix(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), SOECPComponent::mw_evaluateOne(), TrialWaveFunction::mw_prepareGroup(), SOECPotential::psi_, ListenerVector< T >::report, and SOECPotential::sopp_jobs_.

Referenced by SOECPotential::mw_evaluate(), TestSOECPotential::mw_evaluateImpl(), and SOECPotential::mw_evaluatePerParticle().

 {
   auto& O_leader           = o_list.getCastedLeader<SOECPotential>();
   ParticleSet& pset_leader = p_list.getLeader();
   const size_t nw          = o_list.size();
 
   for (size_t iw = 0; iw < nw; iw++)
   {
     auto& O = o_list.getCastedElement<SOECPotential>(iw);
     const ParticleSet& P(p_list[iw]);
 
     if (!keep_grid)
       for (size_t ipp = 0; ipp < O.ppset_.size(); ipp++)
         if (O.ppset_[ipp])
           O.ppset_[ipp]->rotateQuadratureGrid(generateRandomRotationMatrix(*O.my_rng_));
 
     //loop over all the ions
     const auto& ble = P.getDistTableAB(O.my_table_index_);
     //clear elec and ion neighbor lists
     for (size_t iat = 0; iat < O.num_ions_; iat++)
       O.ion_neighbor_elecs_.getNeighborList(iat).clear();
     for (size_t jel = 0; jel < P.getTotalNum(); jel++)
       O.elec_neighbor_ions_.getNeighborList(jel).clear();
 
     for (size_t ig = 0; ig < P.groups(); ig++) // loop over species
     {
       auto& joblist = O.sopp_jobs_[ig];
       joblist.clear();
 
       for (size_t jel = P.first(ig); jel < P.last(ig); jel++)
       {
         const auto& dist               = ble.getDistRow(jel);
         const auto& displ              = ble.getDisplRow(jel);
         std::vector<int>& NeighborIons = O.elec_neighbor_ions_.getNeighborList(jel);
         for (size_t iat = 0; iat < O.num_ions_; iat++)
           if (O.pp_[iat] != nullptr && dist[iat] < O.pp_[iat]->getRmax())
           {
             NeighborIons.push_back(iat);
             O.ion_neighbor_elecs_.getNeighborList(iat).push_back(jel);
             joblist.emplace_back(iat, jel, dist[iat], -displ[iat]);
           }
       }
     }
     O.value_ = 0.0;
   }
 
   if (listeners)
   {
     auto& ve_samples = O_leader.mw_res_handle_.getResource().ve_samples;
     auto& vi_samples = O_leader.mw_res_handle_.getResource().vi_samples;
     ve_samples.resize(nw, pset_leader.getTotalNum());
     vi_samples.resize(nw, O_leader.ion_config_.getTotalNum());
   }
 
   auto pp_component = std::find_if(O_leader.ppset_.begin(), O_leader.ppset_.end(), [](auto& ptr) { return bool(ptr); });
   assert(pp_component != std::end(O_leader.ppset_));
 
   RefVector<SOECPotential> soecp_potential_list;
   RefVectorWithLeader<SOECPComponent> soecp_component_list(**pp_component);
   RefVectorWithLeader<ParticleSet> pset_list(pset_leader);
   RefVectorWithLeader<TrialWaveFunction> psi_list(O_leader.psi_);
   assert(&O_leader.psi_ == &wf_list.getLeader());
   for (size_t iw = 0; iw < nw; iw++)
     assert(&o_list.getCastedElement<SOECPotential>(iw).psi_ == &wf_list[iw]);
 
   RefVector<const NLPPJob<RealType>> batch_list;
   std::vector<RealType> pairpots(nw);
 
   soecp_potential_list.reserve(nw);
   soecp_component_list.reserve(nw);
   pset_list.reserve(nw);
   psi_list.reserve(nw);
   batch_list.reserve(nw);
 
   for (size_t ig = 0; ig < pset_leader.groups(); ig++)
   {
     TrialWaveFunction::mw_prepareGroup(wf_list, p_list, ig);
 
     size_t max_num_jobs = 0;
     for (size_t iw = 0; iw < nw; iw++)
     {
       const auto& O = o_list.getCastedElement<SOECPotential>(iw);
       max_num_jobs  = std::max(max_num_jobs, O.sopp_jobs_[ig].size());
     }
 
     for (size_t jobid = 0; jobid < max_num_jobs; jobid++)
     {
       soecp_potential_list.clear();
       soecp_component_list.clear();
       pset_list.clear();
       psi_list.clear();
       batch_list.clear();
       for (size_t iw = 0; iw < nw; iw++)
       {
         auto& O = o_list.getCastedElement<SOECPotential>(iw);
         if (jobid < O.sopp_jobs_[ig].size())
         {
           const auto& job = O.sopp_jobs_[ig][jobid];
           soecp_potential_list.push_back(O);
           soecp_component_list.push_back(*O.pp_[job.ion_id]);
           pset_list.push_back(p_list[iw]);
           psi_list.push_back(wf_list[iw]);
           batch_list.push_back(job);
         }
       }
 
       SOECPComponent::mw_evaluateOne(soecp_component_list, pset_list, psi_list, batch_list, pairpots,
                                      O_leader.mw_res_handle_.getResource().collection);
 
       for (size_t j = 0; j < soecp_potential_list.size(); j++)
       {
         soecp_potential_list[j].get().value_ += pairpots[j];
 
         if (listeners)
         {
           auto& ve_samples = O_leader.mw_res_handle_.getResource().ve_samples;
           auto& vi_samples = O_leader.mw_res_handle_.getResource().vi_samples;
           int iw           = j;
           ve_samples(iw, batch_list[j].get().electron_id) += pairpots[j];
           vi_samples(iw, batch_list[j].get().ion_id) += pairpots[j];
         }
       }
     }
   }
 
   if (listeners)
   {
     auto& ve_samples  = O_leader.mw_res_handle_.getResource().ve_samples;
     auto& vi_samples  = O_leader.mw_res_handle_.getResource().vi_samples;
     int num_electrons = pset_leader.getTotalNum();
     for (int iw = 0; iw < nw; iw++)
     {
       Vector<Real> ve_sample(ve_samples.begin(iw), num_electrons);
       Vector<Real> vi_sample(vi_samples.begin(iw), O_leader.num_ions_);
       for (const ListenerVector<Real>& listener : listeners->electron_values)
         listener.report(iw, O_leader.getName(), ve_sample);
       for (const ListenerVector<Real>& listener : listeners->ion_values)
         listener.report(iw, O_leader.getName(), vi_sample);
     }
     ve_samples = 0.0;
     vi_samples = 0.0;
   }
 }

◆ mw_evaluatePerParticle()

void mw_evaluatePerParticle	(	const RefVectorWithLeader< OperatorBase > &	o_list,
		const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const std::vector< ListenerVector< Real >> &	listeners,
		const std::vector< ListenerVector< Real >> &	listeners_ions
	)		const

override

Definition at line 144 of file SOECPotential.cpp.

References SOECPotential::mw_evaluateImpl().

 {
   std::optional<ListenerOption<Real>> l_opt(std::in_place, listeners, listeners_ions);
   mw_evaluateImpl(o_list, wf_list, p_list, l_opt);
 }

◆ put()

bool put ( xmlNodePtr cur )

inlineoverridevirtual

Read the input parameter.

Parameters

cur	xml node for a OperatorBase object

Implements OperatorBase.

Definition at line 59 of file SOECPotential.h.

59 { return true; }

◆ releaseResource()

void releaseResource	(	ResourceCollection &	collection,
		const RefVectorWithLeader< OperatorBase > &	o_list
	)		const

overridevirtual

Return a shared resource to a collection.

Parameters

collection
o_list

Reimplemented from OperatorBase.

Definition at line 338 of file SOECPotential.cpp.

References RefVectorWithLeader< T >::getCastedLeader(), and ResourceCollection::takebackResource().

 {
   auto& O_leader = o_list.getCastedLeader<SOECPotential>();
   collection.takebackResource(O_leader.mw_res_handle_);
 }

◆ resetTargetParticleSet()

void resetTargetParticleSet ( ParticleSet & P )

overridevirtual

Reset the data with the target ParticleSet.

Parameters

P	new target ParticleSet

Implements OperatorBase.

Definition at line 66 of file SOECPotential.cpp.

66 {}

◆ setRandomGenerator()

void setRandomGenerator ( RandomBase< FullPrecRealType > * rng )

inlineoverridevirtual

Set the Random Generator object TODO: add docs.

Parameters

rng

Reimplemented from OperatorBase.

Definition at line 71 of file SOECPotential.h.

References SOECPotential::my_rng_.

Referenced by qmcplusplus::doSOECPotentialTest().

71 { my_rng_ = rng; }

qmcplusplus::SOECPotential::my_rng_

RandomBase< FullPrecRealType > * my_rng_

Definition: SOECPotential.h:83

Friends And Related Function Documentation

◆ testing::TestSOECPotential

friend class testing::TestSOECPotential

friend

Definition at line 116 of file SOECPotential.h.

Member Data Documentation

◆ elec_neighbor_ions_

NeighborLists elec_neighbor_ions_

private

neighborlist of electrons

Definition at line 102 of file SOECPotential.h.

Referenced by SOECPotential::evaluateImpl().

◆ ion_config_

ParticleSet& ion_config_

protected

Definition at line 86 of file SOECPotential.h.

Referenced by SOECPotential::addComponent(), SOECPotential::get(), SOECPotential::makeClone(), and SOECPotential::SOECPotential().

◆ ion_neighbor_elecs_

NeighborLists ion_neighbor_elecs_

private

neighborlist of ions

Definition at line 104 of file SOECPotential.h.

Referenced by SOECPotential::evaluateImpl().

◆ mw_res_handle_

ResourceHandle<SOECPotentialMultiWalkerResource> mw_res_handle_

private

Definition at line 108 of file SOECPotential.h.

Referenced by SOECPotential::acquireResource().

◆ my_rng_

RandomBase<FullPrecRealType>* my_rng_

protected

Definition at line 83 of file SOECPotential.h.

Referenced by SOECPotential::evaluateImpl(), SOECPotential::evaluateValueAndDerivatives(), and SOECPotential::setRandomGenerator().

◆ my_table_index_

int my_table_index_

private

index of distance table for ion-el pair

Definition at line 98 of file SOECPotential.h.

Referenced by SOECPotential::evaluateImpl(), SOECPotential::evaluateValueAndDerivatives(), and SOECPotential::SOECPotential().

◆ num_ions_

int num_ions_

private

number of ions

Definition at line 96 of file SOECPotential.h.

Referenced by SOECPotential::evaluateImpl(), SOECPotential::evaluateValueAndDerivatives(), and SOECPotential::SOECPotential().

◆ peln_

ParticleSet& peln_

private

reference to the electrons

Definition at line 100 of file SOECPotential.h.

◆ pp_

std::vector<SOECPComponent*> pp_

protected

Definition at line 84 of file SOECPotential.h.

Referenced by SOECPotential::addComponent(), SOECPotential::evaluateImpl(), SOECPotential::evaluateValueAndDerivatives(), and SOECPotential::SOECPotential().

◆ ppset_

std::vector<std::unique_ptr<SOECPComponent> > ppset_

protected

Definition at line 85 of file SOECPotential.h.

Referenced by SOECPotential::addComponent(), TestSOECPotential::copyGridUnrotatedForTest(), SOECPotential::createResource(), TestSOECPotential::didGridChange(), TestSOECPotential::evalFast(), SOECPotential::evaluateImpl(), SOECPotential::evaluateValueAndDerivatives(), SOECPotential::makeClone(), and SOECPotential::SOECPotential().

◆ psi_

TrialWaveFunction& psi_

protected

Definition at line 87 of file SOECPotential.h.

Referenced by SOECPotential::evaluateImpl(), SOECPotential::evaluateValueAndDerivatives(), and SOECPotential::mw_evaluateImpl().

◆ sopp_jobs_

std::vector<std::vector<NLPPJob<RealType> > > sopp_jobs_

private

Definition at line 106 of file SOECPotential.h.

Referenced by SOECPotential::mw_evaluateImpl(), and SOECPotential::SOECPotential().

◆ use_exact_spin_

const bool use_exact_spin_

private

Definition at line 111 of file SOECPotential.h.

Referenced by SOECPotential::evaluateImpl(), and SOECPotential::makeClone().

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

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

Classes

Public Member Functions

Static Protected Member Functions

Protected Attributes

Private Types

Private Member Functions

Private Attributes

Friends

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Real

Constructor & Destructor Documentation

◆ SOECPotential()

◆ ~SOECPotential()

Member Function Documentation

◆ acquireResource()

◆ addComponent()

◆ createResource()

◆ dependsOnWaveFunction()

◆ evaluate()

◆ evaluateDeterministic()

◆ evaluateImpl()

◆ evaluateValueAndDerivatives()

◆ get()

◆ getClassName()

◆ makeClone()

◆ mw_evaluate()

◆ mw_evaluateImpl()

◆ mw_evaluatePerParticle()

◆ put()

◆ releaseResource()

◆ resetTargetParticleSet()

◆ setRandomGenerator()

Friends And Related Function Documentation

◆ testing::TestSOECPotential

Member Data Documentation

◆ elec_neighbor_ions_

◆ ion_config_

◆ ion_neighbor_elecs_

◆ mw_res_handle_

◆ my_rng_

◆ my_table_index_

◆ num_ions_

◆ peln_

◆ pp_

◆ ppset_

◆ psi_

◆ sopp_jobs_

◆ use_exact_spin_