SpinorSet Class Reference

Class for Melton & Mitas style Spinors. More...

Inheritance diagram for SpinorSet:

Collaboration diagram for SpinorSet:

Classes
struct	SpinorSetMultiWalkerResource

Public Member Functions
	SpinorSet (const std::string &my_name)
	constructor More...
	~SpinorSet () override
std::string	getClassName () const override
	return class name More...
bool	isOptimizable () const override
	Query if this SPOSet is optimizable. More...
bool	isOMPoffload () const override
	Query if this SPOSet uses OpenMP offload. More...
bool	hasIonDerivs () const override
	Query if this SPOSet has an explicit ion dependence. More...
bool	isRotationSupported () const override
	return true if this SPOSet can be wrappered by RotatedSPO More...
void	storeParamsBeforeRotation () override
	store parameters before getting destroyed by rotation. More...
void	applyRotation (const ValueMatrix &rot_mat, bool use_stored_copy) override
	apply rotation to all the orbitals More...
void	set_spos (std::unique_ptr< SPOSet > &&up, std::unique_ptr< SPOSet > &&dn)
void	setOrbitalSetSize (int norbs) override
	set the OrbitalSetSize More...
void	evaluateValue (const ParticleSet &P, int iat, ValueVector &psi) override
	evaluate the values of this spinor set More...
void	evaluateDetSpinorRatios (const VirtualParticleSet &VP, ValueVector &psi, const std::pair< ValueVector, ValueVector > &spinor_multipler, const ValueVector &invrow, std::vector< ValueType > &ratios) override
	evaluate determinant ratios for virtual moves, specifically for Spinor SPOSets 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) override
	evaluate the values, gradients and laplacians of this single-particle orbital set More...
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 override
	evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital sets of multiple walkers More...
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 override
	evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. 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	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 override
void	evaluate_notranspose_spin (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet, ValueMatrix &dspinlogdet) override
	evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles, including the spin gradient More...
void	evaluate_spin (const ParticleSet &P, int iat, ValueVector &psi, ValueVector &dpsi) override
	Evaluate the values, spin gradients, and spin laplacians of single particle spinors corresponding to electron iat. More...
virtual void	evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &gradphi) override
	evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle 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	createResource (ResourceCollection &collection) const override
	initialize a shared resource and hand it to collection More...
void	acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const override
	acquire a shared resource from collection More...
void	releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const override
	return a shared resource to collection More...
bool	isResourceOwned () const
	check if the multi walker resource is owned. For testing only. 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 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 void	checkObject () const
	check a few key parameters before putting the SPO into a determinant 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	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_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	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	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 (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 &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 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 Member Functions
std::pair< RefVectorWithLeader< SPOSet >, RefVectorWithLeader< SPOSet > >	extractSpinComponentRefList (const RefVectorWithLeader< SPOSet > &spo_list) const

Private Attributes
ResourceHandle< SpinorSetMultiWalkerResource >	mw_res_handle_
std::unique_ptr< SPOSet >	spo_up
std::unique_ptr< SPOSet >	spo_dn
ValueVector	psi_work_up
ValueVector	psi_work_down
GradVector	dpsi_work_up
GradVector	dpsi_work_down
ValueVector	d2psi_work_up
ValueVector	d2psi_work_down
ValueMatrix	logpsi_work_up
ValueMatrix	logpsi_work_down
GradMatrix	dlogpsi_work_up
GradMatrix	dlogpsi_work_down
ValueMatrix	d2logpsi_work_up
ValueMatrix	d2logpsi_work_down

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

Class for Melton & Mitas style Spinors.

Definition at line 24 of file SpinorSet.h.

Constructor & Destructor Documentation

SpinorSet()

SpinorSet

(

const std::string &

my_name

)

constructor

Definition at line 31 of file SpinorSet.cpp.

: SPOSet(my_name), spo_up(nullptr), spo_dn(nullptr) {}

~SpinorSet()

~SpinorSet ( )

overridedefault

Member Function Documentation

acquireResource()

void acquireResource ( ResourceCollection &  collection, const RefVectorWithLeader< SPOSet > &  spo_list  ) const

overridevirtual

acquire a shared resource from collection

Reimplemented from SPOSet.

Definition at line 585 of file SpinorSet.cpp.

References SpinorSet::acquireResource(), SpinorSet::extractSpinComponentRefList(), RefVectorWithLeader< T >::getCastedLeader(), and ResourceCollection::lendResource().

Referenced by SpinorSet::acquireResource().

{
  auto [up_spo_list, dn_spo_list] = extractSpinComponentRefList(spo_list);
  auto& spo_leader                = spo_list.getCastedLeader<SpinorSet>();
  auto& up_spo_leader             = up_spo_list.getLeader();
  auto& dn_spo_leader             = dn_spo_list.getLeader();
  up_spo_leader.acquireResource(collection, up_spo_list);
  dn_spo_leader.acquireResource(collection, dn_spo_list);
  spo_leader.mw_res_handle_ = collection.lendResource<SpinorSetMultiWalkerResource>();
}

applyRotation()

void applyRotation ( const ValueMatrix &  rot_mat, bool  use_stored_copy  )

overridevirtual

apply rotation to all the orbitals

Reimplemented from SPOSet.

Definition at line 40 of file SpinorSet.cpp.

References SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  spo_up->applyRotation(rot_mat, use_stored_copy);
  spo_dn->applyRotation(rot_mat, use_stored_copy);
}

createResource()

void createResource ( ResourceCollection &  collection ) const

overridevirtual

initialize a shared resource and hand it to collection

Reimplemented from SPOSet.

Definition at line 578 of file SpinorSet.cpp.

References ResourceCollection::addResource(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  spo_up->createResource(collection);
  spo_dn->createResource(collection);
  auto index = collection.addResource(std::make_unique<SpinorSetMultiWalkerResource>());
}

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

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

Implements SPOSet.

Definition at line 337 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), SpinorSet::d2logpsi_work_down, SpinorSet::d2logpsi_work_up, SpinorSet::dlogpsi_work_down, SpinorSet::dlogpsi_work_up, ParticleSet::getTotalNum(), SpinorSet::logpsi_work_down, SpinorSet::logpsi_work_up, qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  IndexType nelec = P.getTotalNum();

  const size_t norb_requested = logdet.cols();

  logpsi_work_up.resize(nelec, norb_requested);
  logpsi_work_down.resize(nelec, norb_requested);

  dlogpsi_work_up.resize(nelec, norb_requested);
  dlogpsi_work_down.resize(nelec, norb_requested);

  d2logpsi_work_up.resize(nelec, norb_requested);
  d2logpsi_work_down.resize(nelec, norb_requested);

  spo_up->evaluate_notranspose(P, first, last, logpsi_work_up, dlogpsi_work_up, d2logpsi_work_up);
  spo_dn->evaluate_notranspose(P, first, last, logpsi_work_down, dlogpsi_work_down, d2logpsi_work_down);


  for (int iat = first; iat < last; iat++)
  {
    ParticleSet::Scalar_t s = P.activeSpin(iat);

    RealType coss(0.0), sins(0.0);

    coss = std::cos(s);
    sins = std::sin(s);

    ValueType eis(coss, sins);
    ValueType emis(coss, -sins);

    for (int no = 0; no < norb_requested; no++)
    {
      logdet(iat, no)   = eis * logpsi_work_up(iat, no) + emis * logpsi_work_down(iat, no);
      dlogdet(iat, no)  = eis * dlogpsi_work_up(iat, no) + emis * dlogpsi_work_down(iat, no);
      d2logdet(iat, no) = eis * d2logpsi_work_up(iat, no) + emis * d2logpsi_work_down(iat, no);
    }
  }
}

evaluate_notranspose_spin()

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

overridevirtual

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

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
logdet	determinant matrix to be inverted
dlogdet	gradients
d2logdet	laplacians
dspinlogdet,spin	gradients

default implementation will abort for all SPOSets except SpinorSet

Reimplemented from SPOSet.

Definition at line 468 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), SpinorSet::d2logpsi_work_down, SpinorSet::d2logpsi_work_up, SpinorSet::dlogpsi_work_down, SpinorSet::dlogpsi_work_up, ParticleSet::getTotalNum(), SpinorSet::logpsi_work_down, SpinorSet::logpsi_work_up, qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  IndexType nelec = P.getTotalNum();

  const size_t norb_requested = logdet.cols();
  logpsi_work_up.resize(nelec, norb_requested);
  logpsi_work_down.resize(nelec, norb_requested);

  dlogpsi_work_up.resize(nelec, norb_requested);
  dlogpsi_work_down.resize(nelec, norb_requested);

  d2logpsi_work_up.resize(nelec, norb_requested);
  d2logpsi_work_down.resize(nelec, norb_requested);

  spo_up->evaluate_notranspose(P, first, last, logpsi_work_up, dlogpsi_work_up, d2logpsi_work_up);
  spo_dn->evaluate_notranspose(P, first, last, logpsi_work_down, dlogpsi_work_down, d2logpsi_work_down);


  for (int iat = 0; iat < nelec; iat++)
  {
    ParticleSet::Scalar_t s = P.activeSpin(iat);

    RealType coss(0.0), sins(0.0);

    coss = std::cos(s);
    sins = std::sin(s);

    ValueType eis(coss, sins);
    ValueType emis(coss, -sins);
    ValueType eye(0, 1.0);

    for (int no = 0; no < norb_requested; no++)
    {
      logdet(iat, no)      = eis * logpsi_work_up(iat, no) + emis * logpsi_work_down(iat, no);
      dlogdet(iat, no)     = eis * dlogpsi_work_up(iat, no) + emis * dlogpsi_work_down(iat, no);
      d2logdet(iat, no)    = eis * d2logpsi_work_up(iat, no) + emis * d2logpsi_work_down(iat, no);
      dspinlogdet(iat, no) = eye * (eis * logpsi_work_up(iat, no) - emis * logpsi_work_down(iat, no));
    }
  }
}

evaluate_spin()

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

overridevirtual

Evaluate the values, spin gradients, and spin laplacians of single particle spinors corresponding to electron iat.

Parameters

P	current particle set.
iat	electron index.
spinor	values.
spin	gradient values. d/ds phi(r,s).

Reimplemented from SPOSet.

Definition at line 516 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), SpinorSet::psi_work_down, SpinorSet::psi_work_up, qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  const size_t norb_requested = psi.size();
  psi_work_up.resize(norb_requested);
  psi_work_down.resize(norb_requested);
  psi_work_up   = 0.0;
  psi_work_down = 0.0;

  spo_up->evaluateValue(P, iat, psi_work_up);
  spo_dn->evaluateValue(P, iat, psi_work_down);

  ParticleSet::Scalar_t s = P.activeSpin(iat);

  RealType coss(0.0), sins(0.0);

  coss = std::cos(s);
  sins = std::sin(s);

  ValueType eis(coss, sins);
  ValueType emis(coss, -sins);
  ValueType eye(0, 1.0);

  psi  = eis * psi_work_up + emis * psi_work_down;
  dpsi = eye * (eis * psi_work_up - emis * psi_work_down);
}

evaluateDetSpinorRatios()

void evaluateDetSpinorRatios ( const VirtualParticleSet &  VP, ValueVector &  psi, const std::pair< ValueVector, ValueVector > &  spinor_multiplier, const ValueVector &  invrow, std::vector< ValueType > &  ratios  )

overridevirtual

evaluate determinant ratios for virtual moves, specifically for Spinor SPOSets

Parameters

VP	virtual particle set
psi	values of the SPO, used as a scratch space if needed
spinor_multiplier	factor to apply to the up and down components independently
invrow	the row of inverse slater matrix corresponding to the particle moved virtually
ratios	return determinant ratios

Reimplemented from SPOSet.

Definition at line 89 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), qmcplusplus::simd::dot(), VirtualParticleSet::getTotalNum(), SpinorSet::psi_work_down, SpinorSet::psi_work_up, qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  assert(psi.size() == psiinv.size());
  const size_t norb_requested = psi.size();
  psi_work_up.resize(norb_requested);
  psi_work_down.resize(norb_requested);

  for (size_t iat = 0.0; iat < VP.getTotalNum(); iat++)
  {
    psi_work_up   = 0.0;
    psi_work_down = 0.0;
    spo_up->evaluateValue(VP, iat, psi_work_up);
    spo_dn->evaluateValue(VP, iat, psi_work_down);

    ParticleSet::Scalar_t s = VP.activeSpin(iat);
    RealType coss           = std::cos(s);
    RealType sins           = std::sin(s);

    ValueType eis(coss, sins);
    ValueType emis(coss, -sins);

    psi = spinor_multiplier.first[iat] * eis * psi_work_up + spinor_multiplier.second[iat] * emis * psi_work_down;
    ratios[iat] = simd::dot(psi.data(), psiinv.data(), psi.size());
  }
}

evaluateGradSource()

void evaluateGradSource ( const ParticleSet &  P, int  first, int  last, const ParticleSet &  source, int  iat_src, GradMatrix &  gradphi  )

overridevirtual

evaluate the gradients of this single-particle orbital for [first,last) target particles with respect to the given source particle

Parameters

P	current ParticleSet
first	starting index of the particles
last	ending index of the particles
iat_src	source particle index
gradphi	gradients

Reimplemented from SPOSet.

Definition at line 542 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), ParticleSet::getTotalNum(), qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  IndexType nelec = P.getTotalNum();

  const size_t norb_requested = gradphi.size();
  GradMatrix gradphi_up(nelec, norb_requested);
  GradMatrix gradphi_dn(nelec, norb_requested);
  spo_up->evaluateGradSource(P, first, last, source, iat_src, gradphi_up);
  spo_dn->evaluateGradSource(P, first, last, source, iat_src, gradphi_dn);

  for (int iat = first; iat < last; iat++)
  {
    ParticleSet::Scalar_t s = P.activeSpin(iat);
    RealType coss           = std::cos(s);
    RealType sins           = std::sin(s);
    ValueType eis(coss, sins);
    ValueType emis(coss, -sins);
    for (int imo = 0; imo < norb_requested; imo++)
      gradphi(iat, imo) = gradphi_up(iat, imo) * eis + gradphi_dn(iat, imo) * emis;
  }
}

evaluateValue()

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

overridevirtual

evaluate the values of this spinor set

Parameters

P	current ParticleSet
iat	active particle
psi	values of the SPO

Implements SPOSet.

Definition at line 64 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), SpinorSet::psi_work_down, SpinorSet::psi_work_up, qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  const size_t norb_requested = psi.size();
  psi_work_up.resize(norb_requested);
  psi_work_down.resize(norb_requested);
  psi_work_up   = 0.0;
  psi_work_down = 0.0;

  spo_up->evaluateValue(P, iat, psi_work_up);
  spo_dn->evaluateValue(P, iat, psi_work_down);

  ParticleSet::Scalar_t s = P.activeSpin(iat);

  RealType coss(0.0), sins(0.0);

  coss = std::cos(s);
  sins = std::sin(s);

  //This is only supported in the complex build, so ValueType is some complex number depending on the precision.
  ValueType eis(coss, sins);
  ValueType emis(coss, -sins);

  psi = eis * psi_work_up + emis * psi_work_down;
}

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 119 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), SpinorSet::d2psi_work_down, SpinorSet::d2psi_work_up, SpinorSet::dpsi_work_down, SpinorSet::dpsi_work_up, SpinorSet::psi_work_down, SpinorSet::psi_work_up, qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  const size_t norb_requested = psi.size();
  psi_work_up.resize(norb_requested);
  psi_work_down.resize(norb_requested);
  dpsi_work_up.resize(norb_requested);
  dpsi_work_down.resize(norb_requested);
  d2psi_work_up.resize(norb_requested);
  d2psi_work_down.resize(norb_requested);
  psi_work_up     = 0.0;
  psi_work_down   = 0.0;
  dpsi_work_up    = 0.0;
  dpsi_work_down  = 0.0;
  d2psi_work_up   = 0.0;
  d2psi_work_down = 0.0;

  spo_up->evaluateVGL(P, iat, psi_work_up, dpsi_work_up, d2psi_work_up);
  spo_dn->evaluateVGL(P, iat, psi_work_down, dpsi_work_down, d2psi_work_down);

  ParticleSet::Scalar_t s = P.activeSpin(iat);

  RealType coss(0.0), sins(0.0);

  coss = std::cos(s);
  sins = std::sin(s);

  ValueType eis(coss, sins);
  ValueType emis(coss, -sins);

  psi   = eis * psi_work_up + emis * psi_work_down;
  dpsi  = eis * dpsi_work_up + emis * dpsi_work_down;
  d2psi = eis * d2psi_work_up + emis * d2psi_work_down;
}

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 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 gradient of the SPO

Reimplemented from SPOSet.

Definition at line 153 of file SpinorSet.cpp.

References ParticleSet::activeSpin(), qmcplusplus::cos(), SpinorSet::d2psi_work_down, SpinorSet::d2psi_work_up, SpinorSet::dpsi_work_down, SpinorSet::dpsi_work_up, SpinorSet::psi_work_down, SpinorSet::psi_work_up, qmcplusplus::Units::time::s, qmcplusplus::sin(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  const size_t norb_requested = psi.size();
  psi_work_up.resize(norb_requested);
  psi_work_down.resize(norb_requested);
  dpsi_work_up.resize(norb_requested);
  dpsi_work_down.resize(norb_requested);
  d2psi_work_up.resize(norb_requested);
  d2psi_work_down.resize(norb_requested);
  psi_work_up     = 0.0;
  psi_work_down   = 0.0;
  dpsi_work_up    = 0.0;
  dpsi_work_down  = 0.0;
  d2psi_work_up   = 0.0;
  d2psi_work_down = 0.0;

  spo_up->evaluateVGL(P, iat, psi_work_up, dpsi_work_up, d2psi_work_up);
  spo_dn->evaluateVGL(P, iat, psi_work_down, dpsi_work_down, d2psi_work_down);

  ParticleSet::Scalar_t s = P.activeSpin(iat);

  RealType coss(0.0), sins(0.0);

  coss = std::cos(s);
  sins = std::sin(s);

  ValueType eis(coss, sins);
  ValueType emis(coss, -sins);
  ValueType eye(0, 1.0);

  psi   = eis * psi_work_up + emis * psi_work_down;
  dpsi  = eis * dpsi_work_up + emis * dpsi_work_down;
  d2psi = eis * d2psi_work_up + emis * d2psi_work_down;
  dspin = eye * (eis * psi_work_up - emis * psi_work_down);
}

extractSpinComponentRefList()

std::pair< RefVectorWithLeader< SPOSet >, RefVectorWithLeader< SPOSet > > extractSpinComponentRefList ( const RefVectorWithLeader< SPOSet > &  spo_list ) const

private

Definition at line 607 of file SpinorSet.cpp.

References RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), SpinorSet::spo_dn, and SpinorSet::spo_up.

Referenced by SpinorSet::acquireResource(), SpinorSet::mw_evaluate_notranspose(), SpinorSet::mw_evaluateVGLandDetRatioGradsWithSpin(), SpinorSet::mw_evaluateVGLWithSpin(), and SpinorSet::releaseResource().

{
  auto& spo_leader      = spo_list.getCastedLeader<SpinorSet>();
  IndexType nw          = spo_list.size();
  SPOSet& up_spo_leader = *(spo_leader.spo_up);
  SPOSet& dn_spo_leader = *(spo_leader.spo_dn);
  RefVectorWithLeader<SPOSet> up_spo_list(up_spo_leader);
  RefVectorWithLeader<SPOSet> dn_spo_list(dn_spo_leader);
  up_spo_list.reserve(nw);
  dn_spo_list.reserve(nw);
  for (int iw = 0; iw < nw; iw++)
  {
    SpinorSet& spinor = spo_list.getCastedElement<SpinorSet>(iw);
    up_spo_list.emplace_back(*(spinor.spo_up));
    dn_spo_list.emplace_back(*(spinor.spo_dn));
  }
  return std::make_pair(up_spo_list, dn_spo_list);
}

getClassName()

std::string getClassName ( ) const

inlineoverridevirtual

return class name

Implements SPOSet.

Definition at line 31 of file SpinorSet.h.

{ return "SpinorSet"; }

hasIonDerivs()

bool hasIonDerivs ( ) const

inlineoverridevirtual

Query if this SPOSet has an explicit ion dependence.

returns true if it does.

Reimplemented from SPOSet.

Definition at line 34 of file SpinorSet.h.

References SpinorSet::spo_dn, and SpinorSet::spo_up.

{ return spo_up->hasIonDerivs() || spo_dn->hasIonDerivs(); }

isOMPoffload()

bool isOMPoffload ( ) const

inlineoverridevirtual

Query if this SPOSet uses OpenMP offload.

Reimplemented from SPOSet.

Definition at line 33 of file SpinorSet.h.

References SpinorSet::spo_dn, and SpinorSet::spo_up.

{ return spo_up->isOMPoffload() || spo_dn->isOMPoffload(); }

isOptimizable()

bool isOptimizable ( ) const

inlineoverridevirtual

Query if this SPOSet is optimizable.

Reimplemented from SPOSet.

Definition at line 32 of file SpinorSet.h.

References SpinorSet::spo_dn, and SpinorSet::spo_up.

{ return spo_up->isOptimizable() || spo_dn->isOptimizable(); }

isResourceOwned()

bool isResourceOwned ( ) const

inline

check if the multi walker resource is owned. For testing only.

Definition at line 190 of file SpinorSet.h.

References SpinorSet::mw_res_handle_.

Referenced by qmcplusplus::test_lcao_spinor().

{ return bool(mw_res_handle_); }

isRotationSupported()

bool isRotationSupported ( ) const

inlineoverridevirtual

return true if this SPOSet can be wrappered by RotatedSPO

Reimplemented from SPOSet.

Definition at line 35 of file SpinorSet.h.

References SpinorSet::spo_dn, and SpinorSet::spo_up.

{ return spo_up->isRotationSupported() && spo_dn->isRotationSupported(); }

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 569 of file SpinorSet.cpp.

References SPOSet::my_name_, SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  auto myclone = std::make_unique<SpinorSet>(my_name_);
  std::unique_ptr<SPOSet> cloneup(spo_up->makeClone());
  std::unique_ptr<SPOSet> clonedn(spo_dn->makeClone());
  myclone->set_spos(std::move(cloneup), std::move(clonedn));
  return myclone;
}

mw_evaluate_notranspose()

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

overridevirtual

Reimplemented from SPOSet.

Definition at line 382 of file SpinorSet.cpp.

References qmcplusplus::cos(), SpinorSet::extractSpinComponentRefList(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), qmcplusplus::Units::time::s, and qmcplusplus::sin().

{
  auto& spo_leader = spo_list.getCastedLeader<SpinorSet>();
  auto& P_leader   = P_list.getLeader();
  assert(this == &spo_leader);

  IndexType nw    = spo_list.size();
  IndexType nelec = P_leader.getTotalNum();

  auto [up_spo_list, dn_spo_list] = extractSpinComponentRefList(spo_list);
  auto& up_spo_leader             = up_spo_list.getLeader();
  auto& dn_spo_leader             = dn_spo_list.getLeader();

  std::vector<ValueMatrix> mw_up_logdet, mw_dn_logdet;
  std::vector<GradMatrix> mw_up_dlogdet, mw_dn_dlogdet;
  std::vector<ValueMatrix> mw_up_d2logdet, mw_dn_d2logdet;
  mw_up_logdet.reserve(nw);
  mw_dn_logdet.reserve(nw);
  mw_up_dlogdet.reserve(nw);
  mw_dn_dlogdet.reserve(nw);
  mw_up_d2logdet.reserve(nw);
  mw_dn_d2logdet.reserve(nw);

  RefVector<ValueMatrix> up_logdet_list, dn_logdet_list;
  RefVector<GradMatrix> up_dlogdet_list, dn_dlogdet_list;
  RefVector<ValueMatrix> up_d2logdet_list, dn_d2logdet_list;
  up_logdet_list.reserve(nw);
  dn_logdet_list.reserve(nw);
  up_dlogdet_list.reserve(nw);
  dn_dlogdet_list.reserve(nw);
  up_d2logdet_list.reserve(nw);
  dn_d2logdet_list.reserve(nw);

  const size_t norb_requested = logdet_list.front().get().cols();
  ValueMatrix tmp_val_mat(nelec, norb_requested);
  GradMatrix tmp_grad_mat(nelec, norb_requested);
  for (int iw = 0; iw < nw; iw++)
  {
    mw_up_logdet.emplace_back(tmp_val_mat);
    up_logdet_list.emplace_back(mw_up_logdet.back());
    mw_dn_logdet.emplace_back(tmp_val_mat);
    dn_logdet_list.emplace_back(mw_dn_logdet.back());

    mw_up_dlogdet.emplace_back(tmp_grad_mat);
    up_dlogdet_list.emplace_back(mw_up_dlogdet.back());
    mw_dn_dlogdet.emplace_back(tmp_grad_mat);
    dn_dlogdet_list.emplace_back(mw_dn_dlogdet.back());

    mw_up_d2logdet.emplace_back(tmp_val_mat);
    up_d2logdet_list.emplace_back(mw_up_d2logdet.back());
    mw_dn_d2logdet.emplace_back(tmp_val_mat);
    dn_d2logdet_list.emplace_back(mw_dn_d2logdet.back());
  }

  up_spo_leader.mw_evaluate_notranspose(up_spo_list, P_list, first, last, up_logdet_list, up_dlogdet_list,
                                        up_d2logdet_list);
  dn_spo_leader.mw_evaluate_notranspose(dn_spo_list, P_list, first, last, dn_logdet_list, dn_dlogdet_list,
                                        dn_d2logdet_list);

  for (int iw = 0; iw < nw; iw++)
    for (int iat = first; iat < last; iat++)
    {
      ParticleSet::Scalar_t s = P_list[iw].activeSpin(iat);
      RealType coss           = std::cos(s);
      RealType sins           = std::sin(s);
      ValueType eis(coss, sins);
      ValueType emis(coss, -sins);

      for (int no = 0; no < norb_requested; no++)
      {
        logdet_list[iw].get()(iat, no) =
            eis * up_logdet_list[iw].get()(iat, no) + emis * dn_logdet_list[iw].get()(iat, no);
        dlogdet_list[iw].get()(iat, no) =
            eis * up_dlogdet_list[iw].get()(iat, no) + emis * dn_dlogdet_list[iw].get()(iat, no);
        d2logdet_list[iw].get()(iat, no) =
            eis * up_d2logdet_list[iw].get()(iat, no) + emis * dn_d2logdet_list[iw].get()(iat, no);
      }
    }
}

mw_evaluateVGLandDetRatioGradsWithSpin()

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

overridevirtual

evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers.

Device data of phi_vgl_v must be up-to-date upon return. Includes spin gradients

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
phi_vgl_v	orbital values, gradients and laplacians of all the walkers
ratios,ratios	of all walkers
grads,spatial	gradients of all walkers
spingrads,spin	gradients of all walkers

Reimplemented from SPOSet.

Definition at line 258 of file SpinorSet.cpp.

References qmcplusplus::cos(), Array< T, D, ALLOC >::data(), QMCTraits::DIM_VGL, SpinorSet::extractSpinComponentRefList(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), qmcplusplus::Units::time::s, qmcplusplus::sin(), qmcplusplus::sincos(), and Array< T, D, ALLOC >::size().

{
  auto& spo_leader = spo_list.getCastedLeader<SpinorSet>();
  auto& P_leader   = P_list.getLeader();
  assert(this == &spo_leader);
  assert(phi_vgl_v.size(0) == DIM_VGL);
  assert(phi_vgl_v.size(1) == spo_list.size());
  const size_t nw             = spo_list.size();
  const size_t norb_requested = phi_vgl_v.size(2);

  auto& mw_res       = spo_leader.mw_res_handle_.getResource();
  auto& up_phi_vgl_v = mw_res.up_phi_vgl_v;
  auto& dn_phi_vgl_v = mw_res.dn_phi_vgl_v;
  auto& up_ratios    = mw_res.up_ratios;
  auto& dn_ratios    = mw_res.dn_ratios;
  auto& up_grads     = mw_res.up_grads;
  auto& dn_grads     = mw_res.dn_grads;
  auto& spins        = mw_res.spins;

  up_phi_vgl_v.resize(DIM_VGL, nw, norb_requested);
  dn_phi_vgl_v.resize(DIM_VGL, nw, norb_requested);
  up_ratios.resize(nw);
  dn_ratios.resize(nw);
  up_grads.resize(nw);
  dn_grads.resize(nw);
  spins.resize(nw);

  auto [up_spo_list, dn_spo_list] = extractSpinComponentRefList(spo_list);
  auto& up_spo_leader             = up_spo_list.getLeader();
  auto& dn_spo_leader             = dn_spo_list.getLeader();

  up_spo_leader.mw_evaluateVGLandDetRatioGrads(up_spo_list, P_list, iat, invRow_ptr_list, up_phi_vgl_v, up_ratios,
                                               up_grads);
  dn_spo_leader.mw_evaluateVGLandDetRatioGrads(dn_spo_list, P_list, iat, invRow_ptr_list, dn_phi_vgl_v, dn_ratios,
                                               dn_grads);
  for (int iw = 0; iw < nw; iw++)
  {
    ParticleSet::Scalar_t s = P_list[iw].activeSpin(iat);
    spins[iw]               = s;
    RealType coss           = std::cos(s);
    RealType sins           = std::sin(s);

    ValueType eis(coss, sins);
    ValueType emis(coss, -sins);
    ValueType eye(0, 1.0);

    ratios[iw]    = eis * up_ratios[iw] + emis * dn_ratios[iw];
    grads[iw]     = (eis * up_grads[iw] * up_ratios[iw] + emis * dn_grads[iw] * dn_ratios[iw]) / ratios[iw];
    spingrads[iw] = eye * (eis * up_ratios[iw] - emis * dn_ratios[iw]) / ratios[iw];
  }

  auto* spins_ptr = spins.data();
  //This data lives on the device
  auto* phi_vgl_ptr    = phi_vgl_v.data();
  auto* up_phi_vgl_ptr = up_phi_vgl_v.data();
  auto* dn_phi_vgl_ptr = dn_phi_vgl_v.data();
  PRAGMA_OFFLOAD("omp target teams distribute map(to:spins_ptr[0:nw])")
  for (int iw = 0; iw < nw; iw++)
  {
    RealType c, s;
    omptarget::sincos(spins_ptr[iw], &s, &c);
    ValueType eis(c, s), emis(c, -s);
    PRAGMA_OFFLOAD("omp parallel for collapse(2)")
    for (int idim = 0; idim < DIM_VGL; idim++)
      for (int iorb = 0; iorb < norb_requested; iorb++)
      {
        auto offset         = idim * nw * norb_requested + iw * norb_requested + iorb;
        phi_vgl_ptr[offset] = eis * up_phi_vgl_ptr[offset] + emis * dn_phi_vgl_ptr[offset];
      }
  }
}

mw_evaluateVGLWithSpin()

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

overridevirtual

evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital sets of multiple walkers

Parameters

spo_list	the list of SPOSet pointers in a walker batch
P_list	the list of ParticleSet pointers in a walker batch
iat	active particle
psi_v_list	the list of value vector pointers in a walker batch
dpsi_v_list	the list of gradient vector pointers in a walker batch
d2psi_v_list	the list of laplacian vector pointers in a walker batch
mw_dspin	dual matrix of spin gradients. nw x num_orbitals

Reimplemented from SPOSet.

Definition at line 194 of file SpinorSet.cpp.

References Matrix< T, Alloc >::cols(), qmcplusplus::cos(), SpinorSet::extractSpinComponentRefList(), RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), qmcplusplus::Units::time::s, qmcplusplus::sin(), SPOSet::size(), and Matrix< T, Alloc >::updateTo().

{
  auto& spo_leader = spo_list.getCastedLeader<SpinorSet>();
  auto& P_leader   = P_list.getLeader();
  assert(this == &spo_leader);

  IndexType nw                    = spo_list.size();
  auto [up_spo_list, dn_spo_list] = extractSpinComponentRefList(spo_list);
  auto& up_spo_leader             = up_spo_list.getLeader();
  auto& dn_spo_leader             = dn_spo_list.getLeader();

  RefVector<ValueVector> up_psi_v_list, dn_psi_v_list;
  RefVector<GradVector> up_dpsi_v_list, dn_dpsi_v_list;
  RefVector<ValueVector> up_d2psi_v_list, dn_d2psi_v_list;
  for (int iw = 0; iw < nw; iw++)
  {
    auto& spo                   = spo_list.getCastedElement<SpinorSet>(iw);
    auto& psi                   = psi_v_list[iw].get();
    const size_t norb_requested = psi.size();

    spo.psi_work_up.resize(norb_requested);
    spo.psi_work_down.resize(norb_requested);
    spo.dpsi_work_up.resize(norb_requested);
    spo.dpsi_work_down.resize(norb_requested);
    spo.d2psi_work_up.resize(norb_requested);
    spo.d2psi_work_down.resize(norb_requested);

    up_psi_v_list.push_back(spo.psi_work_up);
    dn_psi_v_list.push_back(spo.psi_work_down);
    up_dpsi_v_list.push_back(spo.dpsi_work_up);
    dn_dpsi_v_list.push_back(spo.dpsi_work_down);
    up_d2psi_v_list.push_back(spo.d2psi_work_up);
    dn_d2psi_v_list.push_back(spo.d2psi_work_down);
  }

  up_spo_leader.mw_evaluateVGL(up_spo_list, P_list, iat, up_psi_v_list, up_dpsi_v_list, up_d2psi_v_list);
  dn_spo_leader.mw_evaluateVGL(dn_spo_list, P_list, iat, dn_psi_v_list, dn_dpsi_v_list, dn_d2psi_v_list);

  for (int iw = 0; iw < nw; iw++)
  {
    ParticleSet::Scalar_t s = P_list[iw].activeSpin(iat);
    RealType coss           = std::cos(s);
    RealType sins           = std::sin(s);

    ValueType eis(coss, sins);
    ValueType emis(coss, -sins);
    ValueType eye(0, 1.0);

    psi_v_list[iw].get()   = eis * up_psi_v_list[iw].get() + emis * dn_psi_v_list[iw].get();
    dpsi_v_list[iw].get()  = eis * up_dpsi_v_list[iw].get() + emis * dn_dpsi_v_list[iw].get();
    d2psi_v_list[iw].get() = eis * up_d2psi_v_list[iw].get() + emis * dn_d2psi_v_list[iw].get();
    for (int iorb = 0; iorb < mw_dspin.cols(); iorb++)
      mw_dspin(iw, iorb) = eye * (eis * (up_psi_v_list[iw].get())[iorb] - emis * (dn_psi_v_list[iw].get())[iorb]);
  }
  //Data above is all on host, but since mw_dspin is DualMatrix we need to sync the host and device
  mw_dspin.updateTo();
}

releaseResource()

void releaseResource ( ResourceCollection &  collection, const RefVectorWithLeader< SPOSet > &  spo_list  ) const

overridevirtual

return a shared resource to collection

Reimplemented from SPOSet.

Definition at line 596 of file SpinorSet.cpp.

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

Referenced by SpinorSet::releaseResource().

{
  auto [up_spo_list, dn_spo_list] = extractSpinComponentRefList(spo_list);
  auto& spo_leader                = spo_list.getCastedLeader<SpinorSet>();
  auto& up_spo_leader             = up_spo_list.getLeader();
  auto& dn_spo_leader             = dn_spo_list.getLeader();
  up_spo_leader.releaseResource(collection, up_spo_list);
  dn_spo_leader.releaseResource(collection, dn_spo_list);
  collection.takebackResource(spo_leader.mw_res_handle_);
}

set_spos()

void set_spos	(	std::unique_ptr< SPOSet > &&	up,
		std::unique_ptr< SPOSet > &&	dn
	)

Definition at line 46 of file SpinorSet.cpp.

References SpinorSet::setOrbitalSetSize(), SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  //Sanity check for input SPO's.  They need to be the same size or
  IndexType spo_size_up   = up->getOrbitalSetSize();
  IndexType spo_size_down = dn->getOrbitalSetSize();

  if (spo_size_up != spo_size_down)
    throw std::runtime_error("SpinorSet::set_spos(...):  up and down SPO components have different sizes.");

  setOrbitalSetSize(spo_size_up);

  spo_up = std::move(up);
  spo_dn = std::move(dn);
}

setOrbitalSetSize()

void setOrbitalSetSize ( int  norbs )

overridevirtual

set the OrbitalSetSize

Parameters

norbs

number of single-particle orbitals

Implements SPOSet.

Definition at line 61 of file SpinorSet.cpp.

References SPOSet::OrbitalSetSize.

Referenced by SpinorSet::set_spos().

{ OrbitalSetSize = norbs; };

storeParamsBeforeRotation()

void storeParamsBeforeRotation ( )

overridevirtual

store parameters before getting destroyed by rotation.

Reimplemented from SPOSet.

Definition at line 34 of file SpinorSet.cpp.

References SpinorSet::spo_dn, and SpinorSet::spo_up.

{
  spo_up->storeParamsBeforeRotation();
  spo_dn->storeParamsBeforeRotation();
}

Member Data Documentation

d2logpsi_work_down

ValueMatrix d2logpsi_work_down

private

Definition at line 223 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_notranspose(), and SpinorSet::evaluate_notranspose_spin().

d2logpsi_work_up

ValueMatrix d2logpsi_work_up

private

Definition at line 222 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_notranspose(), and SpinorSet::evaluate_notranspose_spin().

d2psi_work_down

ValueVector d2psi_work_down

private

Definition at line 213 of file SpinorSet.h.

Referenced by SpinorSet::evaluateVGL(), and SpinorSet::evaluateVGL_spin().

d2psi_work_up

ValueVector d2psi_work_up

private

Definition at line 212 of file SpinorSet.h.

Referenced by SpinorSet::evaluateVGL(), and SpinorSet::evaluateVGL_spin().

dlogpsi_work_down

GradMatrix dlogpsi_work_down

private

Definition at line 220 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_notranspose(), and SpinorSet::evaluate_notranspose_spin().

dlogpsi_work_up

GradMatrix dlogpsi_work_up

private

Definition at line 219 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_notranspose(), and SpinorSet::evaluate_notranspose_spin().

dpsi_work_down

GradVector dpsi_work_down

private

Definition at line 209 of file SpinorSet.h.

Referenced by SpinorSet::evaluateVGL(), and SpinorSet::evaluateVGL_spin().

dpsi_work_up

GradVector dpsi_work_up

private

Definition at line 208 of file SpinorSet.h.

Referenced by SpinorSet::evaluateVGL(), and SpinorSet::evaluateVGL_spin().

logpsi_work_down

ValueMatrix logpsi_work_down

private

Definition at line 217 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_notranspose(), and SpinorSet::evaluate_notranspose_spin().

logpsi_work_up

ValueMatrix logpsi_work_up

private

Definition at line 216 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_notranspose(), and SpinorSet::evaluate_notranspose_spin().

mw_res_handle_

ResourceHandle<SpinorSetMultiWalkerResource> mw_res_handle_

private

Definition at line 193 of file SpinorSet.h.

Referenced by SpinorSet::isResourceOwned().

psi_work_down

ValueVector psi_work_down

private

Definition at line 205 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_spin(), SpinorSet::evaluateDetSpinorRatios(), SpinorSet::evaluateValue(), SpinorSet::evaluateVGL(), and SpinorSet::evaluateVGL_spin().

psi_work_up

ValueVector psi_work_up

private

Definition at line 204 of file SpinorSet.h.

Referenced by SpinorSet::evaluate_spin(), SpinorSet::evaluateDetSpinorRatios(), SpinorSet::evaluateValue(), SpinorSet::evaluateVGL(), and SpinorSet::evaluateVGL_spin().

spo_dn

std::unique_ptr<SPOSet> spo_dn

private

Definition at line 201 of file SpinorSet.h.

Referenced by SpinorSet::applyRotation(), SpinorSet::createResource(), SpinorSet::evaluate_notranspose(), SpinorSet::evaluate_notranspose_spin(), SpinorSet::evaluate_spin(), SpinorSet::evaluateDetSpinorRatios(), SpinorSet::evaluateGradSource(), SpinorSet::evaluateValue(), SpinorSet::evaluateVGL(), SpinorSet::evaluateVGL_spin(), SpinorSet::extractSpinComponentRefList(), SpinorSet::hasIonDerivs(), SpinorSet::isOMPoffload(), SpinorSet::isOptimizable(), SpinorSet::isRotationSupported(), SpinorSet::makeClone(), SpinorSet::set_spos(), and SpinorSet::storeParamsBeforeRotation().

spo_up

std::unique_ptr<SPOSet> spo_up

private

Definition at line 200 of file SpinorSet.h.

Referenced by SpinorSet::applyRotation(), SpinorSet::createResource(), SpinorSet::evaluate_notranspose(), SpinorSet::evaluate_notranspose_spin(), SpinorSet::evaluate_spin(), SpinorSet::evaluateDetSpinorRatios(), SpinorSet::evaluateGradSource(), SpinorSet::evaluateValue(), SpinorSet::evaluateVGL(), SpinorSet::evaluateVGL_spin(), SpinorSet::extractSpinComponentRefList(), SpinorSet::hasIonDerivs(), SpinorSet::isOMPoffload(), SpinorSet::isOptimizable(), SpinorSet::isRotationSupported(), SpinorSet::makeClone(), SpinorSet::set_spos(), and SpinorSet::storeParamsBeforeRotation().

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