ConstantSPOSet Class Reference

Constant SPOSet for testing purposes. More...

Inheritance diagram for ConstantSPOSet:

Collaboration diagram for ConstantSPOSet:

Public Member Functions
	ConstantSPOSet (const std::string &my_name)=delete
	ConstantSPOSet (const std::string &my_name, const int nparticles, const int norbitals)
std::unique_ptr< SPOSet >	makeClone () const override
	make a clone of itself every derived class must implement this to have threading working correctly. More...
std::string	getClassName () const override
	return class name More...
void	checkOutVariables (const opt_variables_type &active) override
	check out variational optimizable variables More...
void	setOrbitalSetSize (int norbs) override
	set the OrbitalSetSize More...
void	setRefVals (const ValueMatrix &vals)
	Setter method to set (r_i). More...
void	setRefEGrads (const GradMatrix &grads)
	Setter method to set (r_i). More...
void	setRefELapls (const ValueMatrix &lapls)
	Setter method to set ^2_i (r_i). 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	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...
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 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	evaluateVGL_spin (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi, ValueVector &dspin)
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set 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	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet)
	evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles More...
virtual void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet, GGGMatrix &grad_grad_grad_logdet)
	evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles More...
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...

Private Attributes
const int	numparticles_
ValueMatrix	ref_psi_
	evaluate_notranspose arrays are nparticle x norb matrices. More...
GradMatrix	ref_egrad_
ValueMatrix	ref_elapl_

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

Constant SPOSet for testing purposes.

Fixed N_elec x N_orb matrices storing value, gradients, and laplacians, etc., These values are accessed through standard SPOSet calls like evaluateValue, evaluateVGL, etc. Exists to provide deterministic and known output to objects requiring SPOSet evaluations.

Definition at line 25 of file ConstantSPOSet.h.

Constructor & Destructor Documentation

ConstantSPOSet() [1/2]

ConstantSPOSet ( const std::string &  my_name )

delete

ConstantSPOSet() [2/2]

ConstantSPOSet	(	const std::string &	my_name,
		const int	nparticles,
		const int	norbitals
	)

Definition at line 16 of file ConstantSPOSet.cpp.

References ConstantSPOSet::numparticles_, SPOSet::OrbitalSetSize, ConstantSPOSet::ref_egrad_, ConstantSPOSet::ref_elapl_, and ConstantSPOSet::ref_psi_.

    : SPOSet(my_name), numparticles_(nparticles)
{
  OrbitalSetSize = norbitals;
  ref_psi_.resize(numparticles_, OrbitalSetSize);
  ref_egrad_.resize(numparticles_, OrbitalSetSize);
  ref_elapl_.resize(numparticles_, OrbitalSetSize);

  ref_psi_   = 0.0;
  ref_egrad_ = 0.0;
  ref_elapl_ = 0.0;
};

Member Function Documentation

checkOutVariables()

void checkOutVariables ( const opt_variables_type &  active )

overridevirtual

check out variational optimizable variables

Parameters

active

a super set of optimizable variables

Reimplemented from SPOSet.

Definition at line 40 of file ConstantSPOSet.cpp.

References APP_ABORT.

{
  APP_ABORT("ConstantSPOSet should not call checkOutVariables");
};

evaluate_notranspose()

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 85 of file ConstantSPOSet.cpp.

References ConstantSPOSet::evaluateVGL().

{
  for (int iat = first, i = 0; iat < last; ++iat, ++i)
  {
    ValueVector v(logdet[i], logdet.cols());
    GradVector g(dlogdet[i], dlogdet.cols());
    ValueVector l(d2logdet[i], d2logdet.cols());
    evaluateVGL(P, iat, v, g, l);
  }
}

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 66 of file ConstantSPOSet.cpp.

References SPOSet::OrbitalSetSize, ConstantSPOSet::ref_psi_, and VirtualParticleSet::refPtcl.

{
  const auto* vp = dynamic_cast<const VirtualParticleSet*>(&P);
  int ptcl = vp ? vp->refPtcl : iat;
  assert(psi.size() == OrbitalSetSize);
  for (int iorb = 0; iorb < OrbitalSetSize; iorb++)
    psi[iorb] = ref_psi_(ptcl, iorb);
};

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 75 of file ConstantSPOSet.cpp.

References SPOSet::OrbitalSetSize, ConstantSPOSet::ref_egrad_, ConstantSPOSet::ref_elapl_, and ConstantSPOSet::ref_psi_.

Referenced by ConstantSPOSet::evaluate_notranspose().

{
  for (int iorb = 0; iorb < OrbitalSetSize; iorb++)
  {
    psi[iorb]   = ref_psi_(iat, iorb);
    dpsi[iorb]  = ref_egrad_(iat, iorb);
    d2psi[iorb] = ref_elapl_(iat, iorb);
  }
};

getClassName()

std::string getClassName ( ) const

overridevirtual

return class name

Implements SPOSet.

Definition at line 38 of file ConstantSPOSet.cpp.

{ return "ConstantSPOSet"; };

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 29 of file ConstantSPOSet.cpp.

References SPOSet::my_name_, ConstantSPOSet::numparticles_, SPOSet::OrbitalSetSize, ConstantSPOSet::ref_egrad_, ConstantSPOSet::ref_elapl_, and ConstantSPOSet::ref_psi_.

{
  auto myclone = std::make_unique<ConstantSPOSet>(my_name_, numparticles_, OrbitalSetSize);
  myclone->setRefVals(ref_psi_);
  myclone->setRefEGrads(ref_egrad_);
  myclone->setRefELapls(ref_elapl_);
  return myclone;
};

setOrbitalSetSize()

void setOrbitalSetSize ( int  norbs )

overridevirtual

set the OrbitalSetSize

Parameters

norbs

number of single-particle orbitals Ye: I prefer to remove this interface in the future. SPOSet builders need to handle the size correctly. It doesn't make sense allowing to set the value at any place in the code.

Implements SPOSet.

Definition at line 45 of file ConstantSPOSet.cpp.

References APP_ABORT.

{ APP_ABORT("ConstantSPOSet should not call setOrbitalSetSize()"); }

setRefEGrads()

void setRefEGrads

(

const GradMatrix &

grads

)

Setter method to set (r_i).

Stores input matrix in ref_egrad_.

Parameters

Nelec

x Nion GradType matrix of (r_i)

Returns

void

Definition at line 53 of file ConstantSPOSet.cpp.

References ConstantSPOSet::numparticles_, SPOSet::OrbitalSetSize, and ConstantSPOSet::ref_egrad_.

{
  assert(grads.cols() == OrbitalSetSize);
  assert(grads.rows() == numparticles_);
  ref_egrad_ = grads;
};

setRefELapls()

void setRefELapls

(

const ValueMatrix &

lapls

)

Setter method to set ^2_i (r_i).

Stores input matrix in ref_elapl_.

Parameters

Nelec

x Nion GradType matrix of ^2_i (r_i)

Returns

void

Definition at line 59 of file ConstantSPOSet.cpp.

References ConstantSPOSet::numparticles_, SPOSet::OrbitalSetSize, and ConstantSPOSet::ref_elapl_.

{
  assert(lapls.cols() == OrbitalSetSize);
  assert(lapls.rows() == numparticles_);
  ref_elapl_ = lapls;
};

setRefVals()

void setRefVals

(

const ValueMatrix &

vals

)

Setter method to set (r_i).

Stores input matrix in ref_psi_.

Parameters

Nelec

x Nion ValueType matrix of (r_i)

Returns

void

Definition at line 47 of file ConstantSPOSet.cpp.

References ConstantSPOSet::numparticles_, SPOSet::OrbitalSetSize, and ConstantSPOSet::ref_psi_.

{
  assert(vals.cols() == OrbitalSetSize);
  assert(vals.rows() == numparticles_);
  ref_psi_ = vals;
};

Member Data Documentation

numparticles_

const int numparticles_

private

Definition at line 74 of file ConstantSPOSet.h.

Referenced by ConstantSPOSet::ConstantSPOSet(), ConstantSPOSet::makeClone(), ConstantSPOSet::setRefEGrads(), ConstantSPOSet::setRefELapls(), and ConstantSPOSet::setRefVals().

ref_egrad_

GradMatrix ref_egrad_

private

Definition at line 83 of file ConstantSPOSet.h.

Referenced by ConstantSPOSet::ConstantSPOSet(), ConstantSPOSet::evaluateVGL(), ConstantSPOSet::makeClone(), and ConstantSPOSet::setRefEGrads().

ref_elapl_

ValueMatrix ref_elapl_

private

Definition at line 84 of file ConstantSPOSet.h.

Referenced by ConstantSPOSet::ConstantSPOSet(), ConstantSPOSet::evaluateVGL(), ConstantSPOSet::makeClone(), and ConstantSPOSet::setRefELapls().

ref_psi_

ValueMatrix ref_psi_

private

evaluate_notranspose arrays are nparticle x norb matrices.

To ensure consistent array sizing and enforcement, we agree at construction how large these matrices will be. norb is stored in SPOSet::OrbitalSetSize.

Definition at line 82 of file ConstantSPOSet.h.

Referenced by ConstantSPOSet::ConstantSPOSet(), ConstantSPOSet::evaluateValue(), ConstantSPOSet::evaluateVGL(), ConstantSPOSet::makeClone(), and ConstantSPOSet::setRefVals().

---

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

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