CompositeSPOSet Class Reference

Inheritance diagram for CompositeSPOSet:

Collaboration diagram for CompositeSPOSet:

Public Member Functions
	CompositeSPOSet (const std::string &my_name)
	CompositeSPOSet (const CompositeSPOSet &other)
	~CompositeSPOSet () override
std::string	getClassName () const override
	return class name More...
void	add (std::unique_ptr< SPOSet > component)
	add a sposet component to this composite sposet More...
void	report ()
	print out component info More...
void	setOrbitalSetSize (int norbs) override
	size is determined by component sposets and nothing else More...
std::unique_ptr< SPOSet >	makeClone () const override
	make a clone of itself every derived class must implement this to have threading working correctly. More...
void	evaluateValue (const ParticleSet &P, int iat, ValueVector &psi) override
	evaluate the values of this single-particle orbital set More...
void	evaluateVGL (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) override
	evaluate the values, gradients and laplacians of this single-particle orbital set More...
void	evaluateVGL_spin (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin_psi) override
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set More...
void	not_implemented (const std::string &method)
	unimplemented functions call this to abort More...
void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) override
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles More...
void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &ddlogdet) override
	evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles More...
void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &ddlogdet, GGGMatrix &dddlogdet) override
	evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles More...
Public Member Functions inherited from SPOSet
	SPOSet (const std::string &my_name)
	constructor More...
virtual	~SPOSet ()=default
	destructor More...
int	size () const
	return the size of the orbital set Ye: this needs to be replaced by getOrbitalSetSize(); More...
void	basic_report (const std::string &pad="") const
	print basic SPOSet information More...
virtual void	report (const std::string &pad="") const
	print SPOSet information More...
int	getOrbitalSetSize () const
	return the size of the orbitals More...
virtual bool	isOptimizable () const
	Query if this SPOSet is optimizable. More...
virtual void	extractOptimizableObjectRefs (UniqueOptObjRefs &opt_obj_refs)
	extract underlying OptimizableObject references More...
virtual void	checkOutVariables (const opt_variables_type &active)
	check out variational optimizable variables More...
virtual bool	isOMPoffload () const
	Query if this SPOSet uses OpenMP offload. More...
virtual bool	hasIonDerivs () const
	Query if this SPOSet has an explicit ion dependence. More...
virtual void	checkObject () const
	check a few key parameters before putting the SPO into a determinant More...
virtual bool	isRotationSupported () const
	return true if this SPOSet can be wrappered by RotatedSPO More...
virtual void	storeParamsBeforeRotation ()
	store parameters before getting destroyed by rotation. More...
virtual void	applyRotation (const ValueMatrix &rot_mat, bool use_stored_copy=false)
	apply rotation to all the orbitals More...
virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const int &FirstIndex, const int &LastIndex)
	Parameter derivatives of the wavefunction and the Laplacian of the wavefunction. More...
virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, int FirstIndex, int LastIndex)
	Parameter derivatives of the wavefunction. More...
virtual void	evaluateDerivatives (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, Vector< ValueType > &dhpsioverpsi, const ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const GradMatrix &grads_up, const GradMatrix &grads_dn, const ValueMatrix &lapls_up, const ValueMatrix &lapls_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const GradMatrix &B_grad, const ValueMatrix &B_lapl, const std::vector< int > &detData_up, const size_t N1, const size_t N2, const size_t NP1, const size_t NP2, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...
virtual void	evaluateDerivativesWF (ParticleSet &P, const opt_variables_type &optvars, Vector< ValueType > &dlogpsi, const QTFull::ValueType &psiCurrent, const std::vector< ValueType > &Coeff, const std::vector< size_t > &C2node_up, const std::vector< size_t > &C2node_dn, const ValueVector &detValues_up, const ValueVector &detValues_dn, const ValueMatrix &M_up, const ValueMatrix &M_dn, const ValueMatrix &Minv_up, const ValueMatrix &Minv_dn, const std::vector< int > &detData_up, const std::vector< std::vector< int >> &lookup_tbl)
	Evaluate the derivative of the optimized orbitals with respect to the parameters this is used only for MSD, to be refined for better serving both single and multi SD. More...
virtual void	evaluateDetRatios (const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP More...
virtual void	evaluateDetSpinorRatios (const VirtualParticleSet &VP, ValueVector &psi, const std::pair< ValueVector, ValueVector > &spinor_multiplier, const ValueVector &invrow, std::vector< ValueType > &ratios)
	evaluate determinant ratios for virtual moves, specifically for Spinor SPOSets More...
virtual void	evaluateDerivRatios (const VirtualParticleSet &VP, const opt_variables_type &optvars, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios, Matrix< ValueType > &dratios, int FirstIndex, int LastIndex)
	Determinant ratios and parameter derivatives of the wavefunction for virtual moves. More...
virtual void	mw_evaluateDetRatios (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, const RefVector< ValueVector > &psi_list, const std::vector< const ValueType *> &invRow_ptr_list, std::vector< std::vector< ValueType >> &ratios_list) const
	evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers More...
virtual void	mw_evaluateValue (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) const
	evaluate the values this single-particle orbital sets of multiple walkers More...
virtual void	mw_evaluateVGL (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets of multiple walkers More...
virtual void	mw_evaluateVGLWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list, const RefVector< GradVector > &dpsi_v_list, const RefVector< ValueVector > &d2psi_v_list, OffloadMatrix< ComplexType > &mw_dspin) const
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital sets of multiple walkers More...
virtual void	mw_evaluateVGLandDetRatioGrads (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...
virtual void	mw_evaluateVGLandDetRatioGradsWithSpin (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const std::vector< const ValueType *> &invRow_ptr_list, OffloadMWVGLArray &phi_vgl_v, std::vector< ValueType > &ratios, std::vector< GradType > &grads, std::vector< ValueType > &spingrads) const
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...
virtual void	evaluateVGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi)
	evaluate the values, gradients and hessians of this single-particle orbital set More...
virtual void	evaluateVGHGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi)
	evaluate the values, gradients, hessians, and grad hessians of this single-particle orbital set More...
virtual void	evaluate_spin (const ParticleSet &P, int iat, ValueVector &psi, ValueVector &dpsi)
	evaluate the values of this single-particle orbital set More...
virtual void	evaluateThirdDeriv (const ParticleSet &P, int first, int last, GGGMatrix &grad_grad_grad_logdet)
	evaluate the third derivatives of this single-particle orbital set More...
virtual void	evaluate_notranspose_spin (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet, ValueMatrix &dspinlogdet)
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles, including the spin gradient More...
virtual void	mw_evaluate_notranspose (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int first, int last, const RefVector< ValueMatrix > &logdet_list, const RefVector< GradMatrix > &dlogdet_list, const RefVector< ValueMatrix > &d2logdet_list) const
virtual void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &gradphi)
	evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle More...
virtual void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &grad_phi, HessMatrix &grad_grad_phi, GradMatrix &grad_lapl_phi)
	evaluate the gradients of values, gradients, laplacians of this single-particle orbital for [first,last) target particles with respect to the given source particle More...
virtual void	evaluateGradSourceRow (const ParticleSet &P, int iel, const ParticleSet &source, int iat_src, GradVector &gradphi)
	Returns a row of d/dR_iat phi_j(r) evaluated at position r. More...
virtual PosType	get_k (int orb)
	access the k point related to the given orbital More...
virtual void	createResource (ResourceCollection &collection) const
	initialize a shared resource and hand it to collection More...
virtual void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	acquire a shared resource from collection More...
virtual void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const
	return a shared resource to collection More...
virtual bool	transformSPOSet ()
	Used only by cusp correction in AOS LCAO. More...
virtual void	finalizeConstruction ()
	finalize the construction of SPOSet More...
const std::string &	getName () const
	return object name More...

Public Attributes
std::vector< std::unique_ptr< SPOSet > >	components
	component SPOSets More...
std::vector< ValueVector >	component_values
	temporary storage for values More...
std::vector< GradVector >	component_gradients
	temporary storage for gradients More...
std::vector< ValueVector >	component_laplacians
	temporary storage for laplacians More...
std::vector< ValueVector >	component_spin_gradients
	temporary storage for spin gradients More...
std::vector< int >	component_offsets
	store the precomputed offsets More...

Additional Inherited Members
Public Types inherited from SPOSet
using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector
using	ValueMatrix = OrbitalSetTraits< ValueType >::ValueMatrix
using	GradVector = OrbitalSetTraits< ValueType >::GradVector
using	GradMatrix = OrbitalSetTraits< ValueType >::GradMatrix
using	HessVector = OrbitalSetTraits< ValueType >::HessVector
using	HessMatrix = OrbitalSetTraits< ValueType >::HessMatrix
using	GGGVector = OrbitalSetTraits< ValueType >::GradHessVector
using	GGGMatrix = OrbitalSetTraits< ValueType >::GradHessMatrix
using	SPOMap = std::map< std::string, const std::unique_ptr< const SPOSet > >
using	OffloadMWVGLArray = Array< ValueType, 3, OffloadPinnedAllocator< ValueType > >
using	OffloadMWVArray = Array< ValueType, 2, OffloadPinnedAllocator< ValueType > >
template<typename DT >
using	OffloadMatrix = Matrix< DT, OffloadPinnedAllocator< DT > >
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 Attributes inherited from SPOSet
const std::string	my_name_
	name of the object, unique identifier More...
IndexType	OrbitalSetSize
	number of Single-particle orbitals More...
opt_variables_type	myVars
	Optimizable variables. More...

Detailed Description

Definition at line 25 of file CompositeSPOSet.h.

Constructor & Destructor Documentation

CompositeSPOSet() [1/2]

CompositeSPOSet

(

const std::string &

my_name

)

Definition at line 42 of file CompositeSPOSet.cpp.

References CompositeSPOSet::component_offsets, and SPOSet::OrbitalSetSize.

                                                         : SPOSet(my_name)
{
  OrbitalSetSize = 0;
  component_offsets.reserve(4);
}

CompositeSPOSet() [2/2]

CompositeSPOSet

(

const CompositeSPOSet &

other

)

Definition at line 48 of file CompositeSPOSet.cpp.

References CompositeSPOSet::add(), and CompositeSPOSet::components.

                                                             : SPOSet(other)
{
  for (auto& element : other.components)
  {
    this->add(element->makeClone());
  }
}

~CompositeSPOSet()

~CompositeSPOSet ( )

overridedefault

Member Function Documentation

add()

void add

(

std::unique_ptr< SPOSet >

component

)

add a sposet component to this composite sposet

Definition at line 58 of file CompositeSPOSet.cpp.

References CompositeSPOSet::component_gradients, CompositeSPOSet::component_laplacians, CompositeSPOSet::component_offsets, CompositeSPOSet::component_spin_gradients, CompositeSPOSet::component_values, CompositeSPOSet::components, and SPOSet::OrbitalSetSize.

Referenced by CompositeSPOSet::CompositeSPOSet(), OneBodyDensityMatrices::OneBodyDensityMatrices(), DensityMatrices1B::set_state(), and qmcplusplus::TEST_CASE().

{
  if (components.empty())
    component_offsets.push_back(0); //add 0

  int norbs = component->size();
  components.push_back(std::move(component));
  component_values.emplace_back(norbs);
  component_gradients.emplace_back(norbs);
  component_laplacians.emplace_back(norbs);
  component_spin_gradients.emplace_back(norbs);

  OrbitalSetSize += norbs;
  component_offsets.push_back(OrbitalSetSize);
}

evaluate_notranspose() [1/3]

void evaluate_notranspose ( const ParticleSet &  P, int  first, int  last, ValueMatrix &  logdet, GradMatrix &  dlogdet, ValueMatrix &  d2logdet  )

overridevirtual

evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles

Parameters

[in]	P	current ParticleSet
[in]	first	starting index of the particles
[in]	last	ending index of the particles
[out]	logdet	determinant matrix to be inverted
[out]	dlogdet	gradients
[out]	d2logdet	laplacians

Implements SPOSet.

Definition at line 142 of file CompositeSPOSet.cpp.

References CompositeSPOSet::component_offsets, CompositeSPOSet::components, qmcplusplus::MatrixOperators::insert_columns(), and qmcplusplus::n.

Referenced by qmcplusplus::TEST_CASE().

{
  const int nat = last - first;
  for (int c = 0; c < components.size(); ++c)
  {
    int norb = components[c]->size();
    ValueMatrix v(nat, norb);
    GradMatrix g(nat, norb);
    ValueMatrix l(nat, norb);
    components[c]->evaluate_notranspose(P, first, last, v, g, l);
    int n = component_offsets[c];
    MatrixOperators::insert_columns(v, logdet, n);
    MatrixOperators::insert_columns(g, dlogdet, n);
    MatrixOperators::insert_columns(l, d2logdet, n);
  }
}

evaluate_notranspose() [2/3]

void evaluate_notranspose ( const ParticleSet &  P, int  first, int  last, ValueMatrix &  logdet, GradMatrix &  dlogdet, HessMatrix &  grad_grad_logdet  )

overridevirtual

evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians

Reimplemented from SPOSet.

Definition at line 164 of file CompositeSPOSet.cpp.

References CompositeSPOSet::component_offsets, CompositeSPOSet::components, qmcplusplus::MatrixOperators::insert_columns(), and qmcplusplus::n.

{
  const int nat = last - first;
  for (int c = 0; c < components.size(); ++c)
  {
    int norb = components[c]->size();
    ValueMatrix v(nat, norb);
    GradMatrix g(nat, norb);
    HessMatrix h(nat, norb);
    components[c]->evaluate_notranspose(P, first, last, v, g, h);
    int n = component_offsets[c];
    MatrixOperators::insert_columns(v, logdet, n);
    MatrixOperators::insert_columns(g, dlogdet, n);
    MatrixOperators::insert_columns(h, grad_grad_logdet, n);
  }
}

evaluate_notranspose() [3/3]

void evaluate_notranspose ( const ParticleSet &  P, int  first, int  last, ValueMatrix &  logdet, GradMatrix &  dlogdet, HessMatrix &  grad_grad_logdet, GGGMatrix &  grad_grad_grad_logdet  )

overridevirtual

evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
grad_grad_logdet	hessians
grad_grad_grad_logdet	third derivatives

Reimplemented from SPOSet.

Definition at line 186 of file CompositeSPOSet.cpp.

References CompositeSPOSet::not_implemented().

{
  not_implemented("evaluate_notranspose(P,first,last,logdet,dlogdet,ddlogdet,dddlogdet)");
}

evaluateValue()

void evaluateValue ( const ParticleSet &  P, int  iat, ValueVector &  psi  )

overridevirtual

evaluate the values of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO

Implements SPOSet.

Definition at line 88 of file CompositeSPOSet.cpp.

References CompositeSPOSet::component_values, CompositeSPOSet::components, copy(), SPOSet::evaluateValue(), qmcplusplus::n, and SPOSet::size().

Referenced by DensityMatrices1B::update_basis(), OneBodyDensityMatrices::updateBasis(), and OneBodyDensityMatrices::updateBasisWithSpin().

{
  int n = 0;
  for (int c = 0; c < components.size(); ++c)
  {
    SPOSet& component   = *components[c];
    ValueVector& values = component_values[c];
    component.evaluateValue(P, iat, values);
    std::copy(values.begin(), values.end(), psi.begin() + n);
    n += component.size();
  }
}

evaluateVGL()

void evaluateVGL ( const ParticleSet &  P, int  iat, ValueVector &  psi, GradVector &  dpsi, ValueVector &  d2psi  )

overridevirtual

evaluate the values, gradients and laplacians of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
d2psi	laplacians of the SPO

Implements SPOSet.

Definition at line 101 of file CompositeSPOSet.cpp.

References CompositeSPOSet::component_gradients, CompositeSPOSet::component_laplacians, CompositeSPOSet::component_values, CompositeSPOSet::components, copy(), SPOSet::evaluateVGL(), qmcplusplus::n, and SPOSet::size().

Referenced by DensityMatrices1B::update_basis_d012(), and OneBodyDensityMatrices::updateBasisD012().

{
  int n = 0;
  for (int c = 0; c < components.size(); ++c)
  {
    SPOSet& component       = *components[c];
    ValueVector& values     = component_values[c];
    GradVector& gradients   = component_gradients[c];
    ValueVector& laplacians = component_laplacians[c];
    component.evaluateVGL(P, iat, values, gradients, laplacians);
    std::copy(values.begin(), values.end(), psi.begin() + n);
    std::copy(gradients.begin(), gradients.end(), dpsi.begin() + n);
    std::copy(laplacians.begin(), laplacians.end(), d2psi.begin() + n);
    n += component.size();
  }
}

evaluateVGL_spin()

void evaluateVGL_spin ( const ParticleSet &  P, int  iat, ValueVector &  psi, GradVector &  dpsi, ValueVector &  d2psi, ValueVector &  dspin  )

overridevirtual

evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO
dpsi	gradients of the SPO
d2psi	laplacians of the SPO
dspin	spin gradients of the SPO

Reimplemented from SPOSet.

Definition at line 118 of file CompositeSPOSet.cpp.

References CompositeSPOSet::component_gradients, CompositeSPOSet::component_laplacians, CompositeSPOSet::component_spin_gradients, CompositeSPOSet::component_values, CompositeSPOSet::components, copy(), SPOSet::evaluateVGL_spin(), qmcplusplus::n, and SPOSet::size().

Referenced by OneBodyDensityMatrices::updateBasisD012WithSpin().

{
  int n = 0;
  for (int c = 0; c < components.size(); ++c)
  {
    SPOSet& component           = *components[c];
    ValueVector& values         = component_values[c];
    GradVector& gradients       = component_gradients[c];
    ValueVector& laplacians     = component_laplacians[c];
    ValueVector& spin_gradients = component_spin_gradients[c];
    component.evaluateVGL_spin(P, iat, values, gradients, laplacians, spin_gradients);
    std::copy(values.begin(), values.end(), psi.begin() + n);
    std::copy(gradients.begin(), gradients.end(), dpsi.begin() + n);
    std::copy(laplacians.begin(), laplacians.end(), d2psi.begin() + n);
    std::copy(spin_gradients.begin(), spin_gradients.end(), dspin_psi.begin() + n);
    n += component.size();
  }
}

getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements SPOSet.

Definition at line 45 of file CompositeSPOSet.h.

{ return "CompositeSPOSet"; }

makeClone()

std::unique_ptr< SPOSet > makeClone ( ) const

overridevirtual

make a clone of itself every derived class must implement this to have threading working correctly.

Reimplemented from SPOSet.

Definition at line 86 of file CompositeSPOSet.cpp.

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

not_implemented()

void not_implemented ( const std::string &  method )

inline

unimplemented functions call this to abort

Definition at line 71 of file CompositeSPOSet.h.

References APP_ABORT.

Referenced by CompositeSPOSet::evaluate_notranspose().

  {
    APP_ABORT("CompositeSPOSet::" + method + " has not been implemented");
  }

report()

void report

(

)

print out component info

Definition at line 74 of file CompositeSPOSet.cpp.

References qmcplusplus::app_log(), and CompositeSPOSet::components.

{
  app_log() << "CompositeSPOSet" << std::endl;
  app_log() << "  ncomponents = " << components.size() << std::endl;
  app_log() << "  components" << std::endl;
  for (int i = 0; i < components.size(); ++i)
  {
    app_log() << "    " << i << std::endl;
    components[i]->basic_report("      ");
  }
}

setOrbitalSetSize()

void setOrbitalSetSize ( int  norbs )

inlineoverridevirtual

size is determined by component sposets and nothing else

Implements SPOSet.

Definition at line 55 of file CompositeSPOSet.h.

{}

Member Data Documentation

component_gradients

std::vector<GradVector> component_gradients

temporary storage for gradients

Definition at line 33 of file CompositeSPOSet.h.

Referenced by CompositeSPOSet::add(), CompositeSPOSet::evaluateVGL(), and CompositeSPOSet::evaluateVGL_spin().

component_laplacians

std::vector<ValueVector> component_laplacians

temporary storage for laplacians

Definition at line 35 of file CompositeSPOSet.h.

Referenced by CompositeSPOSet::add(), CompositeSPOSet::evaluateVGL(), and CompositeSPOSet::evaluateVGL_spin().

component_offsets

std::vector<int> component_offsets

store the precomputed offsets

Definition at line 39 of file CompositeSPOSet.h.

Referenced by CompositeSPOSet::add(), CompositeSPOSet::CompositeSPOSet(), and CompositeSPOSet::evaluate_notranspose().

component_spin_gradients

std::vector<ValueVector> component_spin_gradients

temporary storage for spin gradients

Definition at line 37 of file CompositeSPOSet.h.

Referenced by CompositeSPOSet::add(), and CompositeSPOSet::evaluateVGL_spin().

component_values

std::vector<ValueVector> component_values

temporary storage for values

Definition at line 31 of file CompositeSPOSet.h.

Referenced by CompositeSPOSet::add(), CompositeSPOSet::evaluateValue(), CompositeSPOSet::evaluateVGL(), and CompositeSPOSet::evaluateVGL_spin().

components

std::vector<std::unique_ptr<SPOSet> > components

component SPOSets

Definition at line 29 of file CompositeSPOSet.h.

Referenced by CompositeSPOSet::add(), CompositeSPOSet::CompositeSPOSet(), CompositeSPOSet::evaluate_notranspose(), CompositeSPOSet::evaluateValue(), CompositeSPOSet::evaluateVGL(), CompositeSPOSet::evaluateVGL_spin(), and CompositeSPOSet::report().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/CompositeSPOSet.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/CompositeSPOSet.cpp