PWRealOrbitalSet Class Reference

Inheritance diagram for PWRealOrbitalSet:

Collaboration diagram for PWRealOrbitalSet:

Public Types
enum	{   PW_VALUE = BasisSet_t::PW_VALUE, PW_LAP = BasisSet_t::PW_LAP, PW_GRADX = BasisSet_t::PW_GRADX, PW_GRADY = BasisSet_t::PW_GRADY,   PW_GRADZ = BasisSet_t::PW_GRADZ, PW_MAXINDEX = BasisSet_t::PW_MAXINDEX }
	inherit the enum of BasisSet_t More...
using	BasisSet_t = PWBasis
using	PWBasisPtr = PWBasis *
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 > >

Public Member Functions
	PWRealOrbitalSet (const std::string &my_name)
	default constructor More...
std::string	getClassName () const override
	return class name More...
	~PWRealOrbitalSet () override
	delete BasisSet only it owns this 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	resize (PWBasisPtr bset, int nbands, bool cleanup=false)
	resize the orbital base More...
void	addVector (const std::vector< RealType > &coefs, int jorb)
	add eigenstate for jorb-th orbital More...
void	addVector (const std::vector< ComplexType > &coefs, int jorb)
	add eigenstate for jorb-th orbital More...
void	setOrbitalSetSize (int norbs) override
	set the OrbitalSetSize More...
ValueType	evaluate (int ib, const PosType &pos)
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...
void	evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet) override
	evaluate the values, gradients and hessians 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	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, 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...

Public Attributes
bool	OwnBasisSet
	boolean More...
PosType	TwistAngle
	TwistAngle of this PWRealOrbitalSet. More...
PWBasisPtr	myBasisSet
	My basis set. More...
IndexType	BasisSetSize
	number of basis More...
Matrix< ComplexType >	CC
	Plane-wave coefficients of complex: (iband,g-vector) More...
Matrix< ComplexType >	Temp
	temporary array to perform gemm operation More...
Vector< ComplexType >	tempPsi
	temporary complex vector before assigning to a real psi More...

Additional Inherited Members
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 31 of file PWRealOrbitalSet.h.

Member Typedef Documentation

BasisSet_t

using BasisSet_t = PWBasis

Definition at line 34 of file PWRealOrbitalSet.h.

PWBasisPtr

using PWBasisPtr = PWBasis*

Definition at line 35 of file PWRealOrbitalSet.h.

Member Enumeration Documentation

anonymous enum

anonymous enum

inherit the enum of BasisSet_t

Enumerator
PW_VALUE
PW_LAP
PW_GRADX
PW_GRADY
PW_GRADZ
PW_MAXINDEX

Definition at line 38 of file PWRealOrbitalSet.h.

  {
    PW_VALUE    = BasisSet_t::PW_VALUE,
    PW_LAP      = BasisSet_t::PW_LAP,
    PW_GRADX    = BasisSet_t::PW_GRADX,
    PW_GRADY    = BasisSet_t::PW_GRADY,
    PW_GRADZ    = BasisSet_t::PW_GRADZ,
    PW_MAXINDEX = BasisSet_t::PW_MAXINDEX
  };

Constructor & Destructor Documentation

PWRealOrbitalSet()

PWRealOrbitalSet ( const std::string &  my_name )

inline

default constructor

Definition at line 50 of file PWRealOrbitalSet.h.

      : SPOSet(my_name), OwnBasisSet(false), myBasisSet(nullptr), BasisSetSize(0)
  {}

~PWRealOrbitalSet()

~PWRealOrbitalSet ( )

override

delete BasisSet only it owns this

Builder takes care of who owns what

Definition at line 28 of file PWRealOrbitalSet.cpp.

References PWRealOrbitalSet::myBasisSet, and PWRealOrbitalSet::OwnBasisSet.

{
  if (OwnBasisSet && myBasisSet)
    delete myBasisSet;
}

Member Function Documentation

addVector() [1/2]

void addVector	(	const std::vector< RealType > &	coefs,
		int	jorb
	)

add eigenstate for jorb-th orbital

Parameters

coefs	real input data
jorb	orbital index

Definition at line 56 of file PWRealOrbitalSet.cpp.

References Communicate::abort(), qmcplusplus::app_error(), PWRealOrbitalSet::CC, OHMMS::Controller, PWBasis::inputmap, and PWRealOrbitalSet::myBasisSet.

{
  int ng = myBasisSet->inputmap.size();
  if (ng != coefs.size())
  {
    app_error() << "  Input G map does not match the basis size of wave functions " << std::endl;
    OHMMS::Controller->abort();
  }
  //drop G points for the given TwistAngle
  const std::vector<int>& inputmap(myBasisSet->inputmap);
  for (int ig = 0; ig < ng; ig++)
  {
    if (inputmap[ig] > -1)
      CC[jorb][inputmap[ig]] = coefs[ig];
  }
}

addVector() [2/2]

void addVector	(	const std::vector< ComplexType > &	coefs,
		int	jorb
	)

add eigenstate for jorb-th orbital

Parameters

coefs	complex input data
jorb	orbital index

Definition at line 73 of file PWRealOrbitalSet.cpp.

References Communicate::abort(), qmcplusplus::app_error(), PWRealOrbitalSet::CC, OHMMS::Controller, PWBasis::inputmap, and PWRealOrbitalSet::myBasisSet.

{
  int ng = myBasisSet->inputmap.size();
  if (ng != coefs.size())
  {
    app_error() << "  Input G map does not match the basis size of wave functions " << std::endl;
    OHMMS::Controller->abort();
  }
  //drop G points for the given TwistAngle
  const std::vector<int>& inputmap(myBasisSet->inputmap);
  for (int ig = 0; ig < ng; ig++)
  {
    if (inputmap[ig] > -1)
      CC[jorb][inputmap[ig]] = coefs[ig];
  }
}

evaluate()

ValueType evaluate ( int  ib, const PosType &  pos  )

inline

Definition at line 85 of file PWRealOrbitalSet.h.

References PWRealOrbitalSet::BasisSetSize, PWRealOrbitalSet::CC, Vector< T, Alloc >::data(), BLAS::dot(), PWBasis::evaluate(), PWRealOrbitalSet::myBasisSet, qmcplusplus::real(), and PWBasis::Zv.

  {
    myBasisSet->evaluate(pos);
    return real(BLAS::dot(BasisSetSize, CC[ib], myBasisSet->Zv.data()));
  }

evaluate_notranspose() [1/2]

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 123 of file PWRealOrbitalSet.cpp.

References PWRealOrbitalSet::CC, qmcplusplus::convertToReal(), Matrix< T, Alloc >::data(), PWBasis::evaluateAll(), PWRealOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::MatrixOperators::product(), PWRealOrbitalSet::PW_GRADX, PWRealOrbitalSet::PW_GRADY, PWRealOrbitalSet::PW_GRADZ, PWRealOrbitalSet::PW_LAP, PWRealOrbitalSet::PW_MAXINDEX, PWRealOrbitalSet::PW_VALUE, qmcplusplus::real(), PWRealOrbitalSet::Temp, and PWBasis::Z.

{
  for (int iat = first, i = 0; iat < last; iat++, i++)
  {
    myBasisSet->evaluateAll(P, iat);
    MatrixOperators::product(CC, myBasisSet->Z, Temp);
    const ComplexType* restrict tptr = Temp.data();
    for (int j = 0; j < OrbitalSetSize; j++, tptr += PW_MAXINDEX)
    {
      convertToReal(tptr[PW_VALUE], logdet(i, j));
      convertToReal(tptr[PW_LAP], d2logdet(i, j));
#if OHMMS_DIM == 3
      dlogdet(i, j) = GradType(tptr[PW_GRADX].real(), tptr[PW_GRADY].real(), tptr[PW_GRADZ].real());
#elif OHMMS_DIM == 2
      dlogdet(i, j) = GradType(tptr[PW_GRADX].real(), tptr[PW_GRADY].real());
#elif OHMMS_DIM == 1
      dlogdet(i, j) = GradType(tptr[PW_GRADX].real());
#else
#error "Only physical dimensions 1/2/3 are supported."
#endif
    }
  }
}

evaluate_notranspose() [2/2]

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

inlineoverridevirtual

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 102 of file PWRealOrbitalSet.h.

References APP_ABORT.

  {
    APP_ABORT("Need specialization of evaluate_notranspose() for grad_grad_logdet. \n");
  }

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 90 of file PWRealOrbitalSet.cpp.

References ParticleSet::activeR(), PWRealOrbitalSet::CC, PWBasis::evaluate(), PWRealOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::MatrixOperators::product(), qmcplusplus::real(), PWRealOrbitalSet::tempPsi, and PWBasis::Zv.

{
  myBasisSet->evaluate(P.activeR(iat));
  MatrixOperators::product(CC, myBasisSet->Zv, tempPsi);
  for (int j = 0; j < OrbitalSetSize; j++)
    psi[j] = tempPsi[j].real();
}

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 98 of file PWRealOrbitalSet.cpp.

References PWRealOrbitalSet::CC, Matrix< T, Alloc >::data(), PWBasis::evaluateAll(), PWRealOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::MatrixOperators::product(), PWRealOrbitalSet::PW_GRADX, PWRealOrbitalSet::PW_GRADY, PWRealOrbitalSet::PW_GRADZ, PWRealOrbitalSet::PW_LAP, PWRealOrbitalSet::PW_MAXINDEX, PWRealOrbitalSet::PW_VALUE, qmcplusplus::real(), PWRealOrbitalSet::Temp, and PWBasis::Z.

{
  myBasisSet->evaluateAll(P, iat);
  MatrixOperators::product(CC, myBasisSet->Z, Temp);
  const ComplexType* restrict tptr = Temp.data();
  for (int j = 0; j < OrbitalSetSize; j++, tptr += PW_MAXINDEX)
  {
    psi[j]   = tptr[PW_VALUE].real();
    d2psi[j] = tptr[PW_LAP].real();
#if OHMMS_DIM == 3
    dpsi[j] = GradType(tptr[PW_GRADX].real(), tptr[PW_GRADY].real(), tptr[PW_GRADZ].real());
#elif OHMMS_DIM == 2
    dpsi[j] = GradType(tptr[PW_GRADX].real(), tptr[PW_GRADY].real());
#elif OHMMS_DIM == 1
    dpsi[j] = GradType(tptr[PW_GRADX].real());
#else
#error "Only physical dimensions 1/2/3 are supported."
#endif
  }
}

getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements SPOSet.

Definition at line 54 of file PWRealOrbitalSet.h.

{ return "PWRealOrbitalSet"; }

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 34 of file PWRealOrbitalSet.cpp.

References PWRealOrbitalSet::myBasisSet.

{
  auto myclone        = std::make_unique<PWRealOrbitalSet>(*this);
  myclone->myBasisSet = new PWBasis(*myBasisSet);
  return myclone;
}

resize()

void resize	(	PWBasisPtr	bset,
		int	nbands,
		bool	cleanup = false
	)

resize the orbital base

Parameters

bset	PWBasis
nbands	number of bands
cleaup	if true, owns PWBasis. Will clean up.

Definition at line 43 of file PWRealOrbitalSet.cpp.

References qmcplusplus::app_log(), PWRealOrbitalSet::BasisSetSize, PWRealOrbitalSet::CC, PWRealOrbitalSet::myBasisSet, PWBasis::NumPlaneWaves, SPOSet::OrbitalSetSize, PWRealOrbitalSet::OwnBasisSet, PWRealOrbitalSet::PW_MAXINDEX, Matrix< T, Alloc >::resize(), Vector< T, Alloc >::resize(), PWRealOrbitalSet::Temp, and PWRealOrbitalSet::tempPsi.

{
  myBasisSet     = bset;
  OrbitalSetSize = nbands;
  OwnBasisSet    = cleanup;
  BasisSetSize   = myBasisSet->NumPlaneWaves;
  CC.resize(OrbitalSetSize, BasisSetSize);
  Temp.resize(OrbitalSetSize, PW_MAXINDEX);
  tempPsi.resize(OrbitalSetSize);
  app_log() << "  PWRealOrbitalSet::resize OrbitalSetSize =" << OrbitalSetSize << " BasisSetSize = " << BasisSetSize
            << std::endl;
}

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 41 of file PWRealOrbitalSet.cpp.

{}

Member Data Documentation

BasisSetSize

IndexType BasisSetSize

number of basis

Definition at line 123 of file PWRealOrbitalSet.h.

Referenced by PWRealOrbitalSet::evaluate(), and PWRealOrbitalSet::resize().

CC

Matrix<ComplexType> CC

Plane-wave coefficients of complex: (iband,g-vector)

Definition at line 125 of file PWRealOrbitalSet.h.

Referenced by PWRealOrbitalSet::addVector(), PWRealOrbitalSet::evaluate(), PWRealOrbitalSet::evaluate_notranspose(), PWRealOrbitalSet::evaluateValue(), PWRealOrbitalSet::evaluateVGL(), and PWRealOrbitalSet::resize().

myBasisSet

PWBasisPtr myBasisSet

My basis set.

Definition at line 121 of file PWRealOrbitalSet.h.

Referenced by PWRealOrbitalSet::addVector(), PWRealOrbitalSet::evaluate(), PWRealOrbitalSet::evaluate_notranspose(), PWRealOrbitalSet::evaluateValue(), PWRealOrbitalSet::evaluateVGL(), PWRealOrbitalSet::makeClone(), PWRealOrbitalSet::resize(), and PWRealOrbitalSet::~PWRealOrbitalSet().

OwnBasisSet

bool OwnBasisSet

boolean

If true, this has to delete the BasisSet

Definition at line 117 of file PWRealOrbitalSet.h.

Referenced by PWRealOrbitalSet::resize(), and PWRealOrbitalSet::~PWRealOrbitalSet().

Temp

Matrix<ComplexType> Temp

temporary array to perform gemm operation

Definition at line 127 of file PWRealOrbitalSet.h.

Referenced by PWRealOrbitalSet::evaluate_notranspose(), PWRealOrbitalSet::evaluateVGL(), and PWRealOrbitalSet::resize().

tempPsi

Vector<ComplexType> tempPsi

temporary complex vector before assigning to a real psi

Definition at line 129 of file PWRealOrbitalSet.h.

Referenced by PWRealOrbitalSet::evaluateValue(), and PWRealOrbitalSet::resize().

TwistAngle

PosType TwistAngle

TwistAngle of this PWRealOrbitalSet.

Definition at line 119 of file PWRealOrbitalSet.h.

---

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

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