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LCAOrbitalSet Struct Reference

class to handle linear combinations of basis orbitals used to evaluate the Dirac determinants. More...

+ Inheritance diagram for LCAOrbitalSet:
+ Collaboration diagram for LCAOrbitalSet:

Classes

struct  LCAOMultiWalkerMem
 

Public Types

using basis_type = SoaBasisSetBase< ValueType >
 
using vgl_type = basis_type::vgl_type
 
using vgh_type = basis_type::vgh_type
 
using vghgh_type = basis_type::vghgh_type
 
using OffloadValueMatrix = OffloadMatrix< ValueType >
 
- 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

 LCAOrbitalSet (const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
 constructor More...
 
 LCAOrbitalSet (const LCAOrbitalSet &in)
 
bool isOMPoffload () const override
 Query if this SPOSet uses OpenMP offload. More...
 
std::string getClassName () const final
 return class name More...
 
bool isRotationSupported () const final
 return true if this SPOSet can be wrappered by RotatedSPO More...
 
bool hasIonDerivs () const final
 Query if this SPOSet has an explicit ion dependence. More...
 
std::unique_ptr< SPOSet > makeClone () const final
 make a clone of itself every derived class must implement this to have threading working correctly. More...
 
void storeParamsBeforeRotation () final
 store parameters before getting destroyed by rotation. More...
 
void applyRotation (const ValueMatrix &rot_mat, bool use_stored_copy) final
 apply rotation to all the orbitals More...
 
void setOrbitalSetSize (int norbs) final
 set the OrbitalSetSize and Identity=false and initialize internal storages More...
 
int getBasisSetSize () const
 return the size of the basis set More...
 
bool isIdentity () const
 
void checkObject () const final
 check consistency between Identity and C More...
 
void finalizeConstruction () override
 update C on device More...
 
void evaluateValue (const ParticleSet &P, int iat, ValueVector &psi) final
 evaluate the values of this single-particle orbital set More...
 
void evaluateVGL (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) final
 evaluate the values, gradients and laplacians of this single-particle orbital set More...
 
void mw_evaluateValue (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, const RefVector< ValueVector > &psi_v_list) const final
 evaluate the values this single-particle orbital sets of multiple walkers More...
 
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 final
 evaluate the values, gradients and laplacians of this single-particle orbital sets of multiple walkers More...
 
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 final
 evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers More...
 
void evaluateDetRatios (const VirtualParticleSet &VP, ValueVector &psi, const ValueVector &psiinv, std::vector< ValueType > &ratios) final
 evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP More...
 
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 final
 evaluate the values, gradients and laplacians of this single-particle orbital sets and determinant ratio and grads of multiple walkers. More...
 
void evaluateVGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi) final
 evaluate the values, gradients and hessians of this single-particle orbital set More...
 
void evaluateVGHGH (const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, HessVector &grad_grad_psi, GGGVector &grad_grad_grad_psi) final
 evaluate the values, gradients, hessians, and grad hessians of this single-particle orbital set More...
 
void evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) final
 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) final
 evaluate the values, gradients and hessians of this single-particle orbital for [first,last) particles More...
 
void evaluate_notranspose (const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &grad_grad_logdet, GGGMatrix &grad_grad_grad_logdet) final
 evaluate the values, gradients, hessians and third derivatives of this single-particle orbital for [first,last) particles More...
 
void evaluateGradSource (const ParticleSet &P, int first, int last, const ParticleSet &source, int iat_src, GradMatrix &grad_phi) final
 
Calculate ion derivatives of SPO's. More...
 
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) final
 
Calculate ion derivatives of SPO's, their gradients, and their laplacians. More...
 
void evaluateGradSourceRow (const ParticleSet &P, int iel, const ParticleSet &source, int iat_src, GradVector &grad_phi) final
 Returns a row of d/dR_iat phi_j(r) evaluated at position r. More...
 
void createResource (ResourceCollection &collection) const final
 initialize a shared resource and hand it to collection More...
 
void acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const final
 acquire a shared resource from collection More...
 
void releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SPOSet > &spo_list) const final
 return a shared resource to collection 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 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 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 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_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_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 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 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...
 
const std::string & getName () const
 return object name More...
 

Public Attributes

std::unique_ptr< basis_type > myBasisSet
 pointer to the basis set More...
 
std::shared_ptr< OffloadValueMatrix > C
 pointer to matrix containing the coefficients More...
 

Protected Attributes

const IndexType BasisSetSize
 number of Single-particle orbitals More...
 
std::shared_ptr< OffloadValueMatrix > C_copy
 a copy of the original C before orbital rotation is applied; More...
 
const bool Identity
 true if C is an identity matrix More...
 
const bool useOMPoffload_
 whether offload is on or off at runtime. More...
 
vgl_type Temp
 Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L. More...
 
vgl_type Tempv
 Tempv(OrbitalSetSize) Tempv=C*Temp. More...
 
vgh_type Temph
 These are temporary VectorSoAContainers to hold value, gradient, and hessian for all basis or SPO functions evaluated at a given point. More...
 
vgh_type Temphv
 Norbitals x [1(value)+3(gradient)+6(hessian)]. More...
 
vghgh_type Tempgh
 These are temporary VectorSoAContainers to hold value, gradient, hessian, and gradient hessian for all basis or SPO functions evaluated at a given point. More...
 
vghgh_type Tempghv
 Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)]. More...
 
- 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...
 

Private Member Functions

void evaluate_vgl_impl (const vgl_type &temp, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) const
 helper functions to handle Identity More...
 
void evaluate_vgl_impl (const vgl_type &temp, int i, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) const
 
void evaluate_vgh_impl (const vgh_type &temp, ValueVector &psi, GradVector &dpsi, HessVector &d2psi) const
 These two functions unpack the data in vgh_type temp object into wavefunction friendly data structures. More...
 
void evaluate_vgh_impl (const vgh_type &temp, int i, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &dhlogdet) const
 Unpacks temp into the ith row (or electron index) of logdet, dlogdet, dhlogdet. More...
 
void evaluate_vghgh_impl (const vghgh_type &temp, ValueVector &psi, GradVector &dpsi, HessVector &d2psi, GGGVector &dghpsi) const
 Unpacks data in vghgh_type temp object into wavefunction friendly data structures for value, gradient, hessian and gradient hessian. More...
 
void evaluate_vghgh_impl (const vghgh_type &temp, int i, ValueMatrix &logdet, GradMatrix &dlogdet, HessMatrix &dhlogdet, GGGMatrix &dghlogdet) const
 
void evaluate_ionderiv_v_impl (const vgl_type &temp, int i, GradMatrix &dlogdet) const
 Unpacks data in vgl object and calculates/places ionic gradient result into dlogdet. More...
 
void evaluate_ionderiv_vgl_impl (const vghgh_type &temp, int i, GradMatrix &dlogdet, HessMatrix &dglogdet, GradMatrix &dllogdet) const
 Unpacks data in vgl object and calculates/places ionic gradient of value, electron gradient, and electron laplacian result into dlogdet, dglogdet, and dllogdet respectively. More...
 
void evaluate_ionderiv_v_row_impl (const vgl_type &temp, GradVector &dlogdet) const
 Unpacks data in vgl object and calculates/places ionic gradient of a single row (phi_j(r)) into dlogdet. More...
 
void mw_evaluateVGLImplGEMM (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVGLArray &phi_vgl_v) const
 
void mw_evaluateValueImplGEMM (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVArray &phi_v) const
 packed walker GEMM implementation More...
 
void mw_evaluateValueVPsImplGEMM (const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, OffloadMWVArray &phi_v) const
 packed walker GEMM implementation with multi virtual particle sets More...
 
RefVectorWithLeader< basis_type > extractBasisRefList (const RefVectorWithLeader< SPOSet > &spo_list) const
 helper function for extracting a list of basis sets from a list of LCAOrbitalSet More...
 

Private Attributes

ResourceHandle< LCAOMultiWalkerMem > mw_mem_handle_
 
NewTimer & basis_timer_
 timer for basis set More...
 
NewTimer & mo_timer_
 timer for MO More...
 

Detailed Description

class to handle linear combinations of basis orbitals used to evaluate the Dirac determinants.

SoA verson of LCOrtbitalSet Localized basis set is always real

Definition at line 30 of file LCAOrbitalSet.h.

Member Typedef Documentation

◆ basis_type

using basis_type = SoaBasisSetBase<ValueType>

Definition at line 33 of file LCAOrbitalSet.h.

◆ OffloadValueMatrix

using OffloadValueMatrix = OffloadMatrix<ValueType>

Definition at line 37 of file LCAOrbitalSet.h.

◆ vgh_type

using vgh_type = basis_type::vgh_type

Definition at line 35 of file LCAOrbitalSet.h.

◆ vghgh_type

using vghgh_type = basis_type::vghgh_type

Definition at line 36 of file LCAOrbitalSet.h.

◆ vgl_type

using vgl_type = basis_type::vgl_type

Definition at line 34 of file LCAOrbitalSet.h.

Constructor & Destructor Documentation

◆ LCAOrbitalSet() [1/2]

LCAOrbitalSet ( const std::string &  my_name,
std::unique_ptr< basis_type > &&  bs,
size_t  norbs,
bool  identity,
bool  use_offload 
)

constructor

Parameters
my_namename of the SPOSet object
bspointer to the BasisSet
norbnumber of orbitals
identityif true, the MO coefficients matrix is identity

Definition at line 52 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::checkObject(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, VectorSoaContainer< T, D, Alloc >::resize(), LCAOrbitalSet::Temp, LCAOrbitalSet::Tempgh, LCAOrbitalSet::Tempghv, LCAOrbitalSet::Temph, LCAOrbitalSet::Temphv, and LCAOrbitalSet::Tempv.

57  : SPOSet(my_name),
58  BasisSetSize(bs ? bs->getBasisSetSize() : 0),
59  Identity(identity),
60  useOMPoffload_(use_offload),
61  basis_timer_(createGlobalTimer("LCAOrbitalSet::Basis", timer_level_fine)),
62  mo_timer_(createGlobalTimer("LCAOrbitalSet::MO", timer_level_fine))
63 {
64  if (!bs)
65  throw std::runtime_error("LCAOrbitalSet cannot take nullptr as its basis set!");
66  myBasisSet = std::move(bs);
67  OrbitalSetSize = norbs;
68  Temp.resize(BasisSetSize);
69  Temph.resize(BasisSetSize);
70  Tempgh.resize(BasisSetSize);
71  OrbitalSetSize = norbs;
72  if (!Identity)
73  {
74  Tempv.resize(OrbitalSetSize);
75  Temphv.resize(OrbitalSetSize);
76  Tempghv.resize(OrbitalSetSize);
77  C = std::make_shared<OffloadValueMatrix>(OrbitalSetSize, BasisSetSize);
78  }
79  LCAOrbitalSet::checkObject();
80 }
qmcplusplus::SPOSet::SPOSet
SPOSet(const std::string &my_name)
constructor
Definition: SPOSet.cpp:29
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::mo_timer_
NewTimer & mo_timer_
timer for MO
Definition: LCAOrbitalSet.h:336
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::LCAOrbitalSet::Temph
vgh_type Temph
These are temporary VectorSoAContainers to hold value, gradient, and hessian for all basis or SPO fun...
Definition: LCAOrbitalSet.h:250
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::createGlobalTimer
NewTimer & createGlobalTimer(const std::string &myname, timer_levels mylevel)
Definition: TimerManager.cpp:51
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::LCAOrbitalSet::Tempv
vgl_type Tempv
Tempv(OrbitalSetSize) Tempv=C*Temp.
Definition: LCAOrbitalSet.h:245
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::LCAOrbitalSet::checkObject
void checkObject() const final
check consistency between Identity and C
Definition: LCAOrbitalSet.cpp:110
qmcplusplus::LCAOrbitalSet::Tempghv
vghgh_type Tempghv
Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)].
Definition: LCAOrbitalSet.h:259
qmcplusplus::LCAOrbitalSet::Temphv
vgh_type Temphv
Norbitals x [1(value)+3(gradient)+6(hessian)].
Definition: LCAOrbitalSet.h:252
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
qmcplusplus::LCAOrbitalSet::Tempgh
vghgh_type Tempgh
These are temporary VectorSoAContainers to hold value, gradient, hessian, and gradient hessian for al...
Definition: LCAOrbitalSet.h:257
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243
qmcplusplus::VectorSoaContainer::resize
void resize(size_type n)
resize myData
Definition: VectorSoaContainer.h:115
qmcplusplus::LCAOrbitalSet::basis_timer_
NewTimer & basis_timer_
timer for basis set
Definition: LCAOrbitalSet.h:334

◆ LCAOrbitalSet() [2/2]

LCAOrbitalSet ( const LCAOrbitalSet &  in)

Definition at line 82 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::checkObject(), LCAOrbitalSet::Identity, SPOSet::OrbitalSetSize, VectorSoaContainer< T, D, Alloc >::resize(), LCAOrbitalSet::Temp, LCAOrbitalSet::Tempgh, LCAOrbitalSet::Tempghv, LCAOrbitalSet::Temph, LCAOrbitalSet::Temphv, and LCAOrbitalSet::Tempv.

83  : SPOSet(in),
84  myBasisSet(in.myBasisSet->makeClone()),
85  C(in.C),
86  BasisSetSize(in.BasisSetSize),
87  C_copy(in.C_copy),
88  Identity(in.Identity),
89  useOMPoffload_(in.useOMPoffload_),
90  basis_timer_(in.basis_timer_),
91  mo_timer_(in.mo_timer_)
92 {
93  Temp.resize(BasisSetSize);
94  Temph.resize(BasisSetSize);
95  Tempgh.resize(BasisSetSize);
96  if (!in.Identity)
97  {
98  Tempv.resize(OrbitalSetSize);
99  Temphv.resize(OrbitalSetSize);
100  Tempghv.resize(OrbitalSetSize);
101  }
102  LCAOrbitalSet::checkObject();
103 }
qmcplusplus::SPOSet::SPOSet
SPOSet(const std::string &my_name)
constructor
Definition: SPOSet.cpp:29
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::mo_timer_
NewTimer & mo_timer_
timer for MO
Definition: LCAOrbitalSet.h:336
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::LCAOrbitalSet::C_copy
std::shared_ptr< OffloadValueMatrix > C_copy
a copy of the original C before orbital rotation is applied;
Definition: LCAOrbitalSet.h:236
qmcplusplus::LCAOrbitalSet::Temph
vgh_type Temph
These are temporary VectorSoAContainers to hold value, gradient, and hessian for all basis or SPO fun...
Definition: LCAOrbitalSet.h:250
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::LCAOrbitalSet::Tempv
vgl_type Tempv
Tempv(OrbitalSetSize) Tempv=C*Temp.
Definition: LCAOrbitalSet.h:245
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::LCAOrbitalSet::checkObject
void checkObject() const final
check consistency between Identity and C
Definition: LCAOrbitalSet.cpp:110
qmcplusplus::LCAOrbitalSet::Tempghv
vghgh_type Tempghv
Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)].
Definition: LCAOrbitalSet.h:259
qmcplusplus::LCAOrbitalSet::Temphv
vgh_type Temphv
Norbitals x [1(value)+3(gradient)+6(hessian)].
Definition: LCAOrbitalSet.h:252
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
qmcplusplus::LCAOrbitalSet::Tempgh
vghgh_type Tempgh
These are temporary VectorSoAContainers to hold value, gradient, hessian, and gradient hessian for al...
Definition: LCAOrbitalSet.h:257
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243
qmcplusplus::VectorSoaContainer::resize
void resize(size_type n)
resize myData
Definition: VectorSoaContainer.h:115
qmcplusplus::LCAOrbitalSet::basis_timer_
NewTimer & basis_timer_
timer for basis set
Definition: LCAOrbitalSet.h:334

Member Function Documentation

◆ acquireResource()

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

acquire a shared resource from collection

Reimplemented from SPOSet.

Definition at line 144 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::extractBasisRefList(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), ResourceCollection::lendResource(), and LCAOrbitalSet::myBasisSet.

145 {
146  assert(this == &spo_list.getLeader());
147  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
148 
149  spo_leader.myBasisSet->acquireResource(collection, extractBasisRefList(spo_list));
150 
151  spo_leader.mw_mem_handle_ = collection.lendResource<LCAOMultiWalkerMem>();
152 }
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::LCAOrbitalSet::extractBasisRefList
RefVectorWithLeader< basis_type > extractBasisRefList(const RefVectorWithLeader< SPOSet > &spo_list) const
helper function for extracting a list of basis sets from a list of LCAOrbitalSet
Definition: LCAOrbitalSet.cpp:164

◆ applyRotation()

void applyRotation ( const ValueMatrix &  rot_mat,
bool  use_stored_copy 
)
finalvirtual

apply rotation to all the orbitals

Reimplemented from SPOSet.

Definition at line 1180 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::C_copy, BLAS::gemm(), and SPOSet::OrbitalSetSize.

1181 {
1182  if (!use_stored_copy)
1183  *C_copy = *C;
1184  //gemm is out-of-place
1185  BLAS::gemm('N', 'T', BasisSetSize, OrbitalSetSize, OrbitalSetSize, RealType(1.0), C_copy->data(), BasisSetSize,
1186  rot_mat.data(), OrbitalSetSize, RealType(0.0), C->data(), BasisSetSize);
1187  C->updateTo();
1188 
1189  /* debugging code
1190  app_log() << "PRINTING MO COEFFICIENTS AFTER ROTATION " << objectName << std::endl;
1191  for (int j = 0; j < OrbitalSetSize; j++)
1192  for (int i = 0; i < BasisSetSize; i++)
1193  {
1194  app_log() << " " << std::right << std::fixed << std::setprecision(16) << std::setw(23) << std::scientific
1195  << *(C->data() + j * BasisSetSize + i);
1196 
1197  if ((j * BasisSetSize + i + 1) % 4 == 0)
1198  app_log() << std::endl;
1199  }
1200  */
1201 }
qmcplusplus::QMCTraits::RealType
QTBase::RealType RealType
Definition: Configuration.h:58
qmcplusplus::LCAOrbitalSet::C_copy
std::shared_ptr< OffloadValueMatrix > C_copy
a copy of the original C before orbital rotation is applied;
Definition: LCAOrbitalSet.h:236
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
BLAS::gemm
static void gemm(char Atrans, char Btrans, int M, int N, int K, double alpha, const double *A, int lda, const double *restrict B, int ldb, double beta, double *restrict C, int ldc)
Definition: BLAS.hpp:235

◆ checkObject()

void checkObject ( ) const
finalvirtual

check consistency between Identity and C

Reimplemented from SPOSet.

Definition at line 110 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::Identity, and SPOSet::OrbitalSetSize.

Referenced by LCAOrbitalSet::LCAOrbitalSet().

111 {
112  if (Identity)
113  {
114  if (OrbitalSetSize != BasisSetSize)
115  throw std::runtime_error(
116  "LCAOrbitalSet::checkObject OrbitalSetSize and BasisSetSize must be equal if Identity = true!");
117  if (C)
118  throw std::runtime_error("LCAOrbitalSet::checkObject C should be nullptr if Identity = true!");
119  }
120  else
121  {
122  if (!C)
123  throw std::runtime_error("LCAOrbitalSet::checkObject C should not be nullptr if Identity = false!");
124  if (OrbitalSetSize != C->rows())
125  throw std::runtime_error("LCAOrbitalSet::checkObject C rows doesn't match OrbitalSetSize.");
126  if (BasisSetSize != C->cols())
127  throw std::runtime_error("LCAOrbitalSet::checkObject C columns doesn't match BasisSetSize.");
128  }
129 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566

◆ createResource()

void createResource ( ResourceCollection &  collection) const
finalvirtual

initialize a shared resource and hand it to collection

Reimplemented from SPOSet.

Definition at line 137 of file LCAOrbitalSet.cpp.

References ResourceCollection::addResource(), and LCAOrbitalSet::myBasisSet.

138 {
139  myBasisSet->createResource(collection);
140 
141  auto resource_index = collection.addResource(std::make_unique<LCAOMultiWalkerMem>());
142 }
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40

◆ evaluate_ionderiv_v_impl()

void evaluate_ionderiv_v_impl ( const vgl_type &  temp,
int  i,
GradMatrix &  dlogdet 
) const
inlineprivate

Unpacks data in vgl object and calculates/places ionic gradient result into dlogdet.

Definition at line 954 of file LCAOrbitalSet.cpp.

References VectorSoaContainer< T, D, Alloc >::data().

Referenced by LCAOrbitalSet::evaluateGradSource().

955 {
956  const size_t output_size = dpsi.cols();
957  const ValueType* restrict gx = temp.data(1);
958  const ValueType* restrict gy = temp.data(2);
959  const ValueType* restrict gz = temp.data(3);
960 
961  for (size_t j = 0; j < output_size; j++)
962  {
963  //As mentioned in SoaLocalizedBasisSet, LCAO's have a nice property that
964  // for an atomic center, the ion gradient is the negative of the elecron gradient.
965  // Hence minus signs for each of these.
966  dpsi[i][j][0] = -gx[j];
967  dpsi[i][j][1] = -gy[j];
968  dpsi[i][j][2] = -gz[j];
969  }
970 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60

◆ evaluate_ionderiv_v_row_impl()

void evaluate_ionderiv_v_row_impl ( const vgl_type &  temp,
GradVector &  dlogdet 
) const
inlineprivate

Unpacks data in vgl object and calculates/places ionic gradient of a single row (phi_j(r)) into dlogdet.

Definition at line 401 of file LCAOrbitalSet.cpp.

References VectorSoaContainer< T, D, Alloc >::data().

Referenced by LCAOrbitalSet::evaluateGradSourceRow().

402 {
403  const size_t output_size = dpsi.size();
404  const ValueType* restrict gx = temp.data(1);
405  const ValueType* restrict gy = temp.data(2);
406  const ValueType* restrict gz = temp.data(3);
407 
408  for (size_t j = 0; j < output_size; j++)
409  {
410  //As mentioned in SoaLocalizedBasisSet, LCAO's have a nice property that
411  // for an atomic center, the ion gradient is the negative of the elecron gradient.
412  // Hence minus signs for each of these.
413  dpsi[j][0] = -gx[j];
414  dpsi[j][1] = -gy[j];
415  dpsi[j][2] = -gz[j];
416  }
417 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60

◆ evaluate_ionderiv_vgl_impl()

void evaluate_ionderiv_vgl_impl ( const vghgh_type &  temp,
int  i,
GradMatrix &  dlogdet,
HessMatrix &  dglogdet,
GradMatrix &  dllogdet 
) const
inlineprivate

Unpacks data in vgl object and calculates/places ionic gradient of value, electron gradient, and electron laplacian result into dlogdet, dglogdet, and dllogdet respectively.

Definition at line 972 of file LCAOrbitalSet.cpp.

References VectorSoaContainer< T, D, Alloc >::data().

Referenced by LCAOrbitalSet::evaluateGradSource().

977 {
978  const size_t output_size = dpsi.cols();
979  const ValueType* restrict gx = temp.data(1);
980  const ValueType* restrict gy = temp.data(2);
981  const ValueType* restrict gz = temp.data(3);
982  const ValueType* restrict hxx = temp.data(4);
983  const ValueType* restrict hxy = temp.data(5);
984  const ValueType* restrict hxz = temp.data(6);
985  const ValueType* restrict hyy = temp.data(7);
986  const ValueType* restrict hyz = temp.data(8);
987  const ValueType* restrict hzz = temp.data(9);
988  const ValueType* restrict gh_xxx = temp.data(10);
989  const ValueType* restrict gh_xxy = temp.data(11);
990  const ValueType* restrict gh_xxz = temp.data(12);
991  const ValueType* restrict gh_xyy = temp.data(13);
992  const ValueType* restrict gh_xzz = temp.data(15);
993  const ValueType* restrict gh_yyy = temp.data(16);
994  const ValueType* restrict gh_yyz = temp.data(17);
995  const ValueType* restrict gh_yzz = temp.data(18);
996  const ValueType* restrict gh_zzz = temp.data(19);
997 
998  for (size_t j = 0; j < output_size; j++)
999  {
1000  //As mentioned in SoaLocalizedBasisSet, LCAO's have a nice property that
1001  // for an atomic center, the ion gradient is the negative of the elecron gradient.
1002  // Hence minus signs for each of these.
1003  dpsi[i][j][0] = -gx[j];
1004  dpsi[i][j][1] = -gy[j];
1005  dpsi[i][j][2] = -gz[j];
1006 
1007  dgpsi[i][j](0, 0) = -hxx[j];
1008  dgpsi[i][j](0, 1) = dgpsi[i][j](1, 0) = -hxy[j];
1009  dgpsi[i][j](0, 2) = dgpsi[i][j](2, 0) = -hxz[j];
1010  dgpsi[i][j](1, 1) = -hyy[j];
1011  dgpsi[i][j](2, 1) = dgpsi[i][j](1, 2) = -hyz[j];
1012  dgpsi[i][j](2, 2) = -hzz[j];
1013 
1014  //Since this returns the ion gradient of the laplacian, we have to trace the grad hessian vector.
1015  dlpsi[i][j][0] = -(gh_xxx[j] + gh_xyy[j] + gh_xzz[j]);
1016  dlpsi[i][j][1] = -(gh_xxy[j] + gh_yyy[j] + gh_yzz[j]);
1017  dlpsi[i][j][2] = -(gh_xxz[j] + gh_yyz[j] + gh_zzz[j]);
1018  }
1019 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60

◆ evaluate_notranspose() [1/3]

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

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

Parameters
[in]Pcurrent ParticleSet
[in]firststarting index of the particles
[in]lastending index of the particles
[out]logdetdeterminant matrix to be inverted
[out]dlogdetgradients
[out]d2logdetlaplacians

Implements SPOSet.

Definition at line 1021 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::evaluate_vgl_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::Product_ABt(), LCAOrbitalSet::Temp, and LCAOrbitalSet::Tempv.

Referenced by LCAOrbitalSetWithCorrection::evaluate_notranspose().

1027 {
1028  if (Identity)
1029  {
1030  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1031  {
1032  myBasisSet->evaluateVGL(P, iat, Temp);
1033  evaluate_vgl_impl(Temp, i, logdet, dlogdet, d2logdet);
1034  }
1035  }
1036  else
1037  {
1038  assert(logdet.cols() <= OrbitalSetSize);
1039  ValueMatrix C_partial_view(C->data(), logdet.cols(), BasisSetSize);
1040  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1041  {
1042  myBasisSet->evaluateVGL(P, iat, Temp);
1043  Product_ABt(Temp, C_partial_view, Tempv);
1044  evaluate_vgl_impl(Tempv, i, logdet, dlogdet, d2logdet);
1045  }
1046  }
1047 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::LCAOrbitalSet::Tempv
vgl_type Tempv
Tempv(OrbitalSetSize) Tempv=C*Temp.
Definition: LCAOrbitalSet.h:245
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::evaluate_vgl_impl
void evaluate_vgl_impl(const vgl_type &temp, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) const
helper functions to handle Identity
Definition: LCAOrbitalSet.cpp:203
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243

◆ evaluate_notranspose() [2/3]

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

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

Parameters
Pcurrent ParticleSet
firststarting index of the particles
lastending index of the particles
logdetdeterminant matrix to be inverted
dlogdetgradients
grad_grad_logdethessians

Reimplemented from SPOSet.

Definition at line 1049 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::evaluate_vgh_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::Product_ABt(), LCAOrbitalSet::Temph, and LCAOrbitalSet::Temphv.

1055 {
1056  if (Identity)
1057  {
1058  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1059  {
1060  myBasisSet->evaluateVGH(P, iat, Temph);
1061  evaluate_vgh_impl(Temph, i, logdet, dlogdet, grad_grad_logdet);
1062  }
1063  }
1064  else
1065  {
1066  assert(logdet.cols() <= OrbitalSetSize);
1067  ValueMatrix C_partial_view(C->data(), logdet.cols(), BasisSetSize);
1068  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1069  {
1070  myBasisSet->evaluateVGH(P, iat, Temph);
1071  Product_ABt(Temph, C_partial_view, Temphv);
1072  evaluate_vgh_impl(Temphv, i, logdet, dlogdet, grad_grad_logdet);
1073  }
1074  }
1075 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::LCAOrbitalSet::Temph
vgh_type Temph
These are temporary VectorSoAContainers to hold value, gradient, and hessian for all basis or SPO fun...
Definition: LCAOrbitalSet.h:250
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::LCAOrbitalSet::evaluate_vgh_impl
void evaluate_vgh_impl(const vgh_type &temp, ValueVector &psi, GradVector &dpsi, HessVector &d2psi) const
These two functions unpack the data in vgh_type temp object into wavefunction friendly data structure...
Definition: LCAOrbitalSet.cpp:222
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::Temphv
vgh_type Temphv
Norbitals x [1(value)+3(gradient)+6(hessian)].
Definition: LCAOrbitalSet.h:252

◆ evaluate_notranspose() [3/3]

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

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

Parameters
Pcurrent ParticleSet
firststarting index of the particles
lastending index of the particles
logdetdeterminant matrix to be inverted
dlogdetgradients
grad_grad_logdethessians
grad_grad_grad_logdetthird derivatives

Reimplemented from SPOSet.

Definition at line 1077 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::evaluate_vghgh_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::Product_ABt(), LCAOrbitalSet::Tempgh, and LCAOrbitalSet::Tempghv.

1084 {
1085  if (Identity)
1086  {
1087  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1088  {
1089  myBasisSet->evaluateVGHGH(P, iat, Tempgh);
1090  evaluate_vghgh_impl(Tempgh, i, logdet, dlogdet, grad_grad_logdet, grad_grad_grad_logdet);
1091  }
1092  }
1093  else
1094  {
1095  assert(logdet.cols() <= OrbitalSetSize);
1096  ValueMatrix C_partial_view(C->data(), logdet.cols(), BasisSetSize);
1097  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1098  {
1099  myBasisSet->evaluateVGHGH(P, iat, Tempgh);
1100  Product_ABt(Tempgh, C_partial_view, Tempghv);
1101  evaluate_vghgh_impl(Tempghv, i, logdet, dlogdet, grad_grad_logdet, grad_grad_grad_logdet);
1102  }
1103  }
1104 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::LCAOrbitalSet::evaluate_vghgh_impl
void evaluate_vghgh_impl(const vghgh_type &temp, ValueVector &psi, GradVector &dpsi, HessVector &d2psi, GGGVector &dghpsi) const
Unpacks data in vghgh_type temp object into wavefunction friendly data structures for value...
Definition: LCAOrbitalSet.cpp:328
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::LCAOrbitalSet::Tempghv
vghgh_type Tempghv
Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)].
Definition: LCAOrbitalSet.h:259
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::Tempgh
vghgh_type Tempgh
These are temporary VectorSoAContainers to hold value, gradient, hessian, and gradient hessian for al...
Definition: LCAOrbitalSet.h:257

◆ evaluate_vgh_impl() [1/2]

void evaluate_vgh_impl ( const vgh_type &  temp,
ValueVector &  psi,
GradVector &  dpsi,
HessVector &  d2psi 
) const
inlineprivate

These two functions unpack the data in vgh_type temp object into wavefunction friendly data structures.

This unpacks temp into vectors psi, dpsi, and d2psi.

Definition at line 222 of file LCAOrbitalSet.cpp.

References qmcplusplus::syclBLAS::copy_n(), and VectorSoaContainer< T, D, Alloc >::data().

Referenced by LCAOrbitalSet::evaluate_notranspose(), and LCAOrbitalSet::evaluateVGH().

226 {
227  const size_t output_size = psi.size();
228  std::copy_n(temp.data(0), output_size, psi.data());
229  const ValueType* restrict gx = temp.data(1);
230  const ValueType* restrict gy = temp.data(2);
231  const ValueType* restrict gz = temp.data(3);
232  const ValueType* restrict hxx = temp.data(4);
233  const ValueType* restrict hxy = temp.data(5);
234  const ValueType* restrict hxz = temp.data(6);
235  const ValueType* restrict hyy = temp.data(7);
236  const ValueType* restrict hyz = temp.data(8);
237  const ValueType* restrict hzz = temp.data(9);
238 
239  for (size_t j = 0; j < output_size; j++)
240  {
241  dpsi[j][0] = gx[j];
242  dpsi[j][1] = gy[j];
243  dpsi[j][2] = gz[j];
244 
245  d2psi[j](0, 0) = hxx[j];
246  d2psi[j](0, 1) = d2psi[j](1, 0) = hxy[j];
247  d2psi[j](0, 2) = d2psi[j](2, 0) = hxz[j];
248  d2psi[j](1, 1) = hyy[j];
249  d2psi[j](2, 1) = d2psi[j](1, 2) = hyz[j];
250  d2psi[j](2, 2) = hzz[j];
251  }
252 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548

◆ evaluate_vgh_impl() [2/2]

void evaluate_vgh_impl ( const vgh_type &  temp,
int  i,
ValueMatrix &  logdet,
GradMatrix &  dlogdet,
HessMatrix &  dhlogdet 
) const
inlineprivate

Unpacks temp into the ith row (or electron index) of logdet, dlogdet, dhlogdet.

Definition at line 921 of file LCAOrbitalSet.cpp.

References qmcplusplus::syclBLAS::copy_n(), and VectorSoaContainer< T, D, Alloc >::data().

926 {
927  const size_t output_size = psi.cols();
928  std::copy_n(temp.data(0), output_size, psi[i]);
929  const ValueType* restrict gx = temp.data(1);
930  const ValueType* restrict gy = temp.data(2);
931  const ValueType* restrict gz = temp.data(3);
932  const ValueType* restrict hxx = temp.data(4);
933  const ValueType* restrict hxy = temp.data(5);
934  const ValueType* restrict hxz = temp.data(6);
935  const ValueType* restrict hyy = temp.data(7);
936  const ValueType* restrict hyz = temp.data(8);
937  const ValueType* restrict hzz = temp.data(9);
938 
939  for (size_t j = 0; j < output_size; j++)
940  {
941  dpsi[i][j][0] = gx[j];
942  dpsi[i][j][1] = gy[j];
943  dpsi[i][j][2] = gz[j];
944 
945  d2psi[i][j](0, 0) = hxx[j];
946  d2psi[i][j](0, 1) = d2psi[i][j](1, 0) = hxy[j];
947  d2psi[i][j](0, 2) = d2psi[i][j](2, 0) = hxz[j];
948  d2psi[i][j](1, 1) = hyy[j];
949  d2psi[i][j](2, 1) = d2psi[i][j](1, 2) = hyz[j];
950  d2psi[i][j](2, 2) = hzz[j];
951  }
952 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548

◆ evaluate_vghgh_impl() [1/2]

void evaluate_vghgh_impl ( const vghgh_type &  temp,
ValueVector &  psi,
GradVector &  dpsi,
HessVector &  d2psi,
GGGVector &  dghpsi 
) const
inlineprivate

Unpacks data in vghgh_type temp object into wavefunction friendly data structures for value, gradient, hessian and gradient hessian.

Definition at line 328 of file LCAOrbitalSet.cpp.

References qmcplusplus::syclBLAS::copy_n(), and VectorSoaContainer< T, D, Alloc >::data().

Referenced by LCAOrbitalSet::evaluate_notranspose(), and LCAOrbitalSet::evaluateVGHGH().

333 {
334  const size_t output_size = psi.size();
335  std::copy_n(temp.data(0), output_size, psi.data());
336  const ValueType* restrict gx = temp.data(1);
337  const ValueType* restrict gy = temp.data(2);
338  const ValueType* restrict gz = temp.data(3);
339  const ValueType* restrict hxx = temp.data(4);
340  const ValueType* restrict hxy = temp.data(5);
341  const ValueType* restrict hxz = temp.data(6);
342  const ValueType* restrict hyy = temp.data(7);
343  const ValueType* restrict hyz = temp.data(8);
344  const ValueType* restrict hzz = temp.data(9);
345  const ValueType* restrict gh_xxx = temp.data(10);
346  const ValueType* restrict gh_xxy = temp.data(11);
347  const ValueType* restrict gh_xxz = temp.data(12);
348  const ValueType* restrict gh_xyy = temp.data(13);
349  const ValueType* restrict gh_xyz = temp.data(14);
350  const ValueType* restrict gh_xzz = temp.data(15);
351  const ValueType* restrict gh_yyy = temp.data(16);
352  const ValueType* restrict gh_yyz = temp.data(17);
353  const ValueType* restrict gh_yzz = temp.data(18);
354  const ValueType* restrict gh_zzz = temp.data(19);
355 
356  for (size_t j = 0; j < output_size; j++)
357  {
358  dpsi[j][0] = gx[j];
359  dpsi[j][1] = gy[j];
360  dpsi[j][2] = gz[j];
361 
362  d2psi[j](0, 0) = hxx[j];
363  d2psi[j](0, 1) = d2psi[j](1, 0) = hxy[j];
364  d2psi[j](0, 2) = d2psi[j](2, 0) = hxz[j];
365  d2psi[j](1, 1) = hyy[j];
366  d2psi[j](2, 1) = d2psi[j](1, 2) = hyz[j];
367  d2psi[j](2, 2) = hzz[j];
368 
369  dghpsi[j][0](0, 0) = gh_xxx[j]; //x|xx
370  dghpsi[j][0](0, 1) = gh_xxy[j]; //x|xy
371  dghpsi[j][0](0, 2) = gh_xxz[j]; //x|xz
372  dghpsi[j][0](1, 0) = gh_xxy[j]; //x|yx = xxy
373  dghpsi[j][0](1, 1) = gh_xyy[j]; //x|yy
374  dghpsi[j][0](1, 2) = gh_xyz[j]; //x|yz
375  dghpsi[j][0](2, 0) = gh_xxz[j]; //x|zx = xxz
376  dghpsi[j][0](2, 1) = gh_xyz[j]; //x|zy = xyz
377  dghpsi[j][0](2, 2) = gh_xzz[j]; //x|zz
378 
379  dghpsi[j][1](0, 0) = gh_xxy[j]; //y|xx = xxy
380  dghpsi[j][1](0, 1) = gh_xyy[j]; //y|xy = xyy
381  dghpsi[j][1](0, 2) = gh_xyz[j]; //y|xz = xyz
382  dghpsi[j][1](1, 0) = gh_xyy[j]; //y|yx = xyy
383  dghpsi[j][1](1, 1) = gh_yyy[j]; //y|yy
384  dghpsi[j][1](1, 2) = gh_yyz[j]; //y|yz
385  dghpsi[j][1](2, 0) = gh_xyz[j]; //y|zx = xyz
386  dghpsi[j][1](2, 1) = gh_xyy[j]; //y|xy = xyy
387  dghpsi[j][1](2, 2) = gh_yzz[j]; //y|zz
388 
389  dghpsi[j][2](0, 0) = gh_xzz[j]; //z|xx = xzz
390  dghpsi[j][2](0, 1) = gh_xyz[j]; //z|xy = xyz
391  dghpsi[j][2](0, 2) = gh_xzz[j]; //z|xz = xzz
392  dghpsi[j][2](1, 0) = gh_xyz[j]; //z|yx = xyz
393  dghpsi[j][2](1, 1) = gh_yyz[j]; //z|yy = yyz
394  dghpsi[j][2](1, 2) = gh_yzz[j]; //z|yz = yzz
395  dghpsi[j][2](2, 0) = gh_xzz[j]; //z|zx = xzz
396  dghpsi[j][2](2, 1) = gh_yzz[j]; //z|zy = yzz
397  dghpsi[j][2](2, 2) = gh_zzz[j]; //z|zz
398  }
399 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548

◆ evaluate_vghgh_impl() [2/2]

void evaluate_vghgh_impl ( const vghgh_type &  temp,
int  i,
ValueMatrix &  logdet,
GradMatrix &  dlogdet,
HessMatrix &  dhlogdet,
GGGMatrix &  dghlogdet 
) const
inlineprivate

Definition at line 254 of file LCAOrbitalSet.cpp.

References qmcplusplus::syclBLAS::copy_n(), and VectorSoaContainer< T, D, Alloc >::data().

260 {
261  const size_t output_size = psi.cols();
262  std::copy_n(temp.data(0), output_size, psi[i]);
263  const ValueType* restrict gx = temp.data(1);
264  const ValueType* restrict gy = temp.data(2);
265  const ValueType* restrict gz = temp.data(3);
266  const ValueType* restrict hxx = temp.data(4);
267  const ValueType* restrict hxy = temp.data(5);
268  const ValueType* restrict hxz = temp.data(6);
269  const ValueType* restrict hyy = temp.data(7);
270  const ValueType* restrict hyz = temp.data(8);
271  const ValueType* restrict hzz = temp.data(9);
272  const ValueType* restrict gh_xxx = temp.data(10);
273  const ValueType* restrict gh_xxy = temp.data(11);
274  const ValueType* restrict gh_xxz = temp.data(12);
275  const ValueType* restrict gh_xyy = temp.data(13);
276  const ValueType* restrict gh_xyz = temp.data(14);
277  const ValueType* restrict gh_xzz = temp.data(15);
278  const ValueType* restrict gh_yyy = temp.data(16);
279  const ValueType* restrict gh_yyz = temp.data(17);
280  const ValueType* restrict gh_yzz = temp.data(18);
281  const ValueType* restrict gh_zzz = temp.data(19);
282 
283  for (size_t j = 0; j < output_size; j++)
284  {
285  dpsi[i][j][0] = gx[j];
286  dpsi[i][j][1] = gy[j];
287  dpsi[i][j][2] = gz[j];
288 
289  d2psi[i][j](0, 0) = hxx[j];
290  d2psi[i][j](0, 1) = d2psi[i][j](1, 0) = hxy[j];
291  d2psi[i][j](0, 2) = d2psi[i][j](2, 0) = hxz[j];
292  d2psi[i][j](1, 1) = hyy[j];
293  d2psi[i][j](2, 1) = d2psi[i][j](1, 2) = hyz[j];
294  d2psi[i][j](2, 2) = hzz[j];
295 
296  dghpsi[i][j][0](0, 0) = gh_xxx[j]; //x|xx
297  dghpsi[i][j][0](0, 1) = gh_xxy[j]; //x|xy
298  dghpsi[i][j][0](0, 2) = gh_xxz[j]; //x|xz
299  dghpsi[i][j][0](1, 0) = gh_xxy[j]; //x|yx = xxy
300  dghpsi[i][j][0](1, 1) = gh_xyy[j]; //x|yy
301  dghpsi[i][j][0](1, 2) = gh_xyz[j]; //x|yz
302  dghpsi[i][j][0](2, 0) = gh_xxz[j]; //x|zx = xxz
303  dghpsi[i][j][0](2, 1) = gh_xyz[j]; //x|zy = xyz
304  dghpsi[i][j][0](2, 2) = gh_xzz[j]; //x|zz
305 
306  dghpsi[i][j][1](0, 0) = gh_xxy[j]; //y|xx = xxy
307  dghpsi[i][j][1](0, 1) = gh_xyy[j]; //y|xy = xyy
308  dghpsi[i][j][1](0, 2) = gh_xyz[j]; //y|xz = xyz
309  dghpsi[i][j][1](1, 0) = gh_xyy[j]; //y|yx = xyy
310  dghpsi[i][j][1](1, 1) = gh_yyy[j]; //y|yy
311  dghpsi[i][j][1](1, 2) = gh_yyz[j]; //y|yz
312  dghpsi[i][j][1](2, 0) = gh_xyz[j]; //y|zx = xyz
313  dghpsi[i][j][1](2, 1) = gh_yyz[j]; //y|zy = yyz
314  dghpsi[i][j][1](2, 2) = gh_yzz[j]; //y|zz
315 
316  dghpsi[i][j][2](0, 0) = gh_xxz[j]; //z|xx = xxz
317  dghpsi[i][j][2](0, 1) = gh_xyz[j]; //z|xy = xyz
318  dghpsi[i][j][2](0, 2) = gh_xzz[j]; //z|xz = xzz
319  dghpsi[i][j][2](1, 0) = gh_xyz[j]; //z|yx = xyz
320  dghpsi[i][j][2](1, 1) = gh_yyz[j]; //z|yy = yyz
321  dghpsi[i][j][2](1, 2) = gh_yzz[j]; //z|yz = yzz
322  dghpsi[i][j][2](2, 0) = gh_xzz[j]; //z|zx = xzz
323  dghpsi[i][j][2](2, 1) = gh_yzz[j]; //z|zy = yzz
324  dghpsi[i][j][2](2, 2) = gh_zzz[j]; //z|zz
325  }
326 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548

◆ evaluate_vgl_impl() [1/2]

void evaluate_vgl_impl ( const vgl_type &  temp,
ValueVector &  psi,
GradVector &  dpsi,
ValueVector &  d2psi 
) const
inlineprivate

helper functions to handle Identity

Definition at line 203 of file LCAOrbitalSet.cpp.

References qmcplusplus::syclBLAS::copy_n(), and VectorSoaContainer< T, D, Alloc >::data().

Referenced by LCAOrbitalSet::evaluate_notranspose(), and LCAOrbitalSet::evaluateVGL().

207 {
208  const size_t output_size = psi.size();
209  std::copy_n(temp.data(0), output_size, psi.data());
210  const ValueType* restrict gx = temp.data(1);
211  const ValueType* restrict gy = temp.data(2);
212  const ValueType* restrict gz = temp.data(3);
213  for (size_t j = 0; j < output_size; j++)
214  {
215  dpsi[j][0] = gx[j];
216  dpsi[j][1] = gy[j];
217  dpsi[j][2] = gz[j];
218  }
219  std::copy_n(temp.data(4), output_size, d2psi.data());
220 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548

◆ evaluate_vgl_impl() [2/2]

void evaluate_vgl_impl ( const vgl_type &  temp,
int  i,
ValueMatrix &  logdet,
GradMatrix &  dlogdet,
ValueMatrix &  d2logdet 
) const
inlineprivate

Definition at line 901 of file LCAOrbitalSet.cpp.

References qmcplusplus::syclBLAS::copy_n(), and VectorSoaContainer< T, D, Alloc >::data().

906 {
907  const size_t output_size = logdet.cols();
908  std::copy_n(temp.data(0), output_size, logdet[i]);
909  const ValueType* restrict gx = temp.data(1);
910  const ValueType* restrict gy = temp.data(2);
911  const ValueType* restrict gz = temp.data(3);
912  for (size_t j = 0; j < output_size; j++)
913  {
914  dlogdet[i][j][0] = gx[j];
915  dlogdet[i][j][1] = gy[j];
916  dlogdet[i][j][2] = gz[j];
917  }
918  std::copy_n(temp.data(4), output_size, d2logdet[i]);
919 }
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548

◆ evaluateDetRatios()

void evaluateDetRatios ( const VirtualParticleSet &  VP,
ValueVector &  psi,
const ValueVector &  psiinv,
std::vector< ValueType > &  ratios 
)
finalvirtual

evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP

Parameters
VPvirtual particle set
psivalues of the SPO, used as a scratch space if needed
psiinvthe row of inverse slater matrix corresponding to the particle moved virtually
ratiosreturn determinant ratios

Reimplemented from SPOSet.

Definition at line 749 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::basis_timer_, LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, qmcplusplus::syclBLAS::copy_n(), VectorSoaContainer< T, D, Alloc >::data(), qmcplusplus::simd::dot(), VirtualParticleSet::getTotalNum(), LCAOrbitalSet::Identity, LCAOrbitalSet::mo_timer_, LCAOrbitalSet::myBasisSet, qmcplusplus::MatrixOperators::product_Atx(), and LCAOrbitalSet::Temp.

753 {
754  Vector<ValueType> vTemp(Temp.data(0), BasisSetSize);
755  Vector<ValueType> invTemp(Temp.data(1), BasisSetSize);
756 
757  if (Identity)
758  std::copy_n(psiinv.data(), psiinv.size(), invTemp.data());
759  else
760  {
761  ScopedTimer local(mo_timer_);
762  // when only a subset of orbitals is used, extract limited rows of C.
763  Matrix<ValueType> C_occupied(C->data(), psiinv.size(), BasisSetSize);
764  MatrixOperators::product_Atx(C_occupied, psiinv, invTemp);
765  }
766 
767  for (size_t j = 0; j < VP.getTotalNum(); j++)
768  {
769  {
770  ScopedTimer local(basis_timer_);
771  myBasisSet->evaluateV(VP, j, vTemp.data());
772  }
773  ratios[j] = simd::dot(vTemp.data(), invTemp.data(), BasisSetSize);
774  }
775 }
qmcplusplus::simd::dot
T dot(const T *restrict a, const T *restrict b, int n, TRES res=TRES())
dot product
Definition: inner_product.hpp:41
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::mo_timer_
NewTimer & mo_timer_
timer for MO
Definition: LCAOrbitalSet.h:336
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::ScopedTimer
ScopeGuard< NewTimer > ScopedTimer
Definition: NewTimer.h:257
qmcplusplus::MatrixOperators::product_Atx
void product_Atx(const Matrix< T > &A, const Vector< T > &x, Vector< T > &y)
static function to perform y = A^t x for generic matrix and vector
Definition: MatrixOperators.h:178
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243
qmcplusplus::LCAOrbitalSet::basis_timer_
NewTimer & basis_timer_
timer for basis set
Definition: LCAOrbitalSet.h:334

◆ evaluateGradSource() [1/2]

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


Calculate ion derivatives of SPO's.

Parameters
PElectron particle set.
firstindex of first electron @param last index of last electron
sourceIon particle set.
iat_srcIndex of ion.
gradphiContainer storing ion gradients for all particles and all orbitals.

Reimplemented from SPOSet.

Definition at line 1106 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::C, LCAOrbitalSet::evaluate_ionderiv_v_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, qmcplusplus::Product_ABt(), LCAOrbitalSet::Temp, and LCAOrbitalSet::Tempv.

1112 {
1113  if (Identity)
1114  {
1115  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1116  {
1117  myBasisSet->evaluateGradSourceV(P, iat, source, iat_src, Temp);
1118  evaluate_ionderiv_v_impl(Temp, i, gradphi);
1119  }
1120  }
1121  else
1122  {
1123  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1124  {
1125  myBasisSet->evaluateGradSourceV(P, iat, source, iat_src, Temp);
1126  Product_ABt(Temp, *C, Tempv);
1127  evaluate_ionderiv_v_impl(Tempv, i, gradphi);
1128  }
1129  }
1130 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::LCAOrbitalSet::Tempv
vgl_type Tempv
Tempv(OrbitalSetSize) Tempv=C*Temp.
Definition: LCAOrbitalSet.h:245
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::evaluate_ionderiv_v_impl
void evaluate_ionderiv_v_impl(const vgl_type &temp, int i, GradMatrix &dlogdet) const
Unpacks data in vgl object and calculates/places ionic gradient result into dlogdet.
Definition: LCAOrbitalSet.cpp:954
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243

◆ evaluateGradSource() [2/2]

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 
)
finalvirtual


Calculate ion derivatives of SPO's, their gradients, and their laplacians.

Parameters
PElectron particle set.
firstindex of first electron. @param last index of last electron
sourceIon particle set.
iat_srcIndex of ion.
grad_phiContainer storing ion gradients for all particles and all orbitals.
grad_grad_phiContainer storing ion gradients of electron gradients for all particles and all orbitals.
grad_lapl_phiContainer storing ion gradients of SPO laplacians for all particles and all orbitals.

Reimplemented from SPOSet.

Definition at line 1132 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::C, LCAOrbitalSet::evaluate_ionderiv_vgl_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, qmcplusplus::Product_ABt(), LCAOrbitalSet::Tempgh, and LCAOrbitalSet::Tempghv.

1140 {
1141  if (Identity)
1142  {
1143  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1144  {
1145  myBasisSet->evaluateGradSourceVGL(P, iat, source, iat_src, Tempgh);
1146  evaluate_ionderiv_vgl_impl(Tempgh, i, grad_phi, grad_grad_phi, grad_lapl_phi);
1147  }
1148  }
1149  else
1150  {
1151  for (size_t i = 0, iat = first; iat < last; i++, iat++)
1152  {
1153  myBasisSet->evaluateGradSourceVGL(P, iat, source, iat_src, Tempgh);
1154  Product_ABt(Tempgh, *C, Tempghv);
1155  evaluate_ionderiv_vgl_impl(Tempghv, i, grad_phi, grad_grad_phi, grad_lapl_phi);
1156  // evaluate_vghgh_impl(Tempghv, i, logdet, dlogdet, grad_grad_logdet, grad_grad_grad_logdet);
1157  }
1158  }
1159 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::LCAOrbitalSet::Tempghv
vghgh_type Tempghv
Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)].
Definition: LCAOrbitalSet.h:259
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::evaluate_ionderiv_vgl_impl
void evaluate_ionderiv_vgl_impl(const vghgh_type &temp, int i, GradMatrix &dlogdet, HessMatrix &dglogdet, GradMatrix &dllogdet) const
Unpacks data in vgl object and calculates/places ionic gradient of value, electron gradient...
Definition: LCAOrbitalSet.cpp:972
qmcplusplus::LCAOrbitalSet::Tempgh
vghgh_type Tempgh
These are temporary VectorSoAContainers to hold value, gradient, hessian, and gradient hessian for al...
Definition: LCAOrbitalSet.h:257

◆ evaluateGradSourceRow()

void evaluateGradSourceRow ( const ParticleSet &  P,
int  iel,
const ParticleSet &  source,
int  iat_src,
GradVector &  gradphi 
)
finalvirtual

Returns a row of d/dR_iat phi_j(r) evaluated at position r.

Parameters
[in]Pparticle set.
[in]ielThe electron at which to evaluate phi(r_iel)
[in]sourceion particle set.
[in]iat_srcion ID w.r.t. which to take derivative.
[in,out]gradphiVector of d/dR_iat phi_j(r).
Returns
Void

Reimplemented from SPOSet.

Definition at line 1161 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::C, LCAOrbitalSet::evaluate_ionderiv_v_row_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, qmcplusplus::Product_ABt(), LCAOrbitalSet::Temp, and LCAOrbitalSet::Tempv.

1166 {
1167  if (Identity)
1168  {
1169  myBasisSet->evaluateGradSourceV(P, iel, source, iat_src, Temp);
1170  evaluate_ionderiv_v_row_impl(Temp, gradphi);
1171  }
1172  else
1173  {
1174  myBasisSet->evaluateGradSourceV(P, iel, source, iat_src, Temp);
1175  Product_ABt(Temp, *C, Tempv);
1176  evaluate_ionderiv_v_row_impl(Tempv, gradphi);
1177  }
1178 }
qmcplusplus::LCAOrbitalSet::evaluate_ionderiv_v_row_impl
void evaluate_ionderiv_v_row_impl(const vgl_type &temp, GradVector &dlogdet) const
Unpacks data in vgl object and calculates/places ionic gradient of a single row (phi_j(r)) into dlogd...
Definition: LCAOrbitalSet.cpp:401
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::LCAOrbitalSet::Tempv
vgl_type Tempv
Tempv(OrbitalSetSize) Tempv=C*Temp.
Definition: LCAOrbitalSet.h:245
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243

◆ evaluateValue()

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

evaluate the values of this single-particle orbital set

Parameters
Pcurrent ParticleSet
iatactive particle
psivalues of the SPO

Implements SPOSet.

Definition at line 175 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, VectorSoaContainer< T, D, Alloc >::data(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::MatrixOperators::product(), and LCAOrbitalSet::Temp.

Referenced by LCAOrbitalSetWithCorrection::evaluateValue().

176 {
177  if (Identity)
178  { //PAY ATTENTION TO COMPLEX
179  myBasisSet->evaluateV(P, iat, psi.data());
180  }
181  else
182  {
183  Vector<ValueType> vTemp(Temp.data(0), BasisSetSize);
184  myBasisSet->evaluateV(P, iat, vTemp.data());
185  assert(psi.size() <= OrbitalSetSize);
186  ValueMatrix C_partial_view(C->data(), psi.size(), BasisSetSize);
187  MatrixOperators::product(C_partial_view, vTemp, psi);
188  }
189 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::MatrixOperators::product
void product(const Matrix< T > &A, const Matrix< T > &B, Matrix< T > &C)
static function to perform C=AB for real matrices
Definition: MatrixOperators.h:36
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243

◆ evaluateVGH()

void evaluateVGH ( const ParticleSet &  P,
int  iat,
ValueVector &  psi,
GradVector &  dpsi,
HessVector &  grad_grad_psi 
)
finalvirtual

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

Parameters
Pcurrent ParticleSet
iatactive particle
psivalues of the SPO
dpsigradients of the SPO
grad_grad_psihessians of the SPO

Reimplemented from SPOSet.

Definition at line 863 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::evaluate_vgh_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::Product_ABt(), LCAOrbitalSet::Temph, and LCAOrbitalSet::Temphv.

864 {
865  //TAKE CARE OF IDENTITY
866  myBasisSet->evaluateVGH(P, iat, Temph);
867  if (Identity)
868  evaluate_vgh_impl(Temph, psi, dpsi, dhpsi);
869  else
870  {
871  assert(psi.size() <= OrbitalSetSize);
872  ValueMatrix C_partial_view(C->data(), psi.size(), BasisSetSize);
873  Product_ABt(Temph, C_partial_view, Temphv);
874  evaluate_vgh_impl(Temphv, psi, dpsi, dhpsi);
875  }
876 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::LCAOrbitalSet::Temph
vgh_type Temph
These are temporary VectorSoAContainers to hold value, gradient, and hessian for all basis or SPO fun...
Definition: LCAOrbitalSet.h:250
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::LCAOrbitalSet::evaluate_vgh_impl
void evaluate_vgh_impl(const vgh_type &temp, ValueVector &psi, GradVector &dpsi, HessVector &d2psi) const
These two functions unpack the data in vgh_type temp object into wavefunction friendly data structure...
Definition: LCAOrbitalSet.cpp:222
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::Temphv
vgh_type Temphv
Norbitals x [1(value)+3(gradient)+6(hessian)].
Definition: LCAOrbitalSet.h:252

◆ evaluateVGHGH()

void evaluateVGHGH ( const ParticleSet &  P,
int  iat,
ValueVector &  psi,
GradVector &  dpsi,
HessVector &  grad_grad_psi,
GGGVector &  grad_grad_grad_psi 
)
finalvirtual

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

Parameters
Pcurrent ParticleSet
iatactive particle
psivalues of the SPO
dpsigradients of the SPO
grad_grad_psihessians of the SPO
grad_grad_grad_psigrad hessians of the SPO

Reimplemented from SPOSet.

Definition at line 878 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::evaluate_vghgh_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::Product_ABt(), LCAOrbitalSet::Tempgh, and LCAOrbitalSet::Tempghv.

884 {
885  // APP_ABORT("LCAORbitalSet::evaluate(psi,gpsi,hpsi,ghpsi) not implemented\n");
886 
887  //TAKE CARE OF IDENTITY
888  myBasisSet->evaluateVGHGH(P, iat, Tempgh);
889  if (Identity)
890  evaluate_vghgh_impl(Tempgh, psi, dpsi, dhpsi, dghpsi);
891  else
892  {
893  assert(psi.size() <= OrbitalSetSize);
894  ValueMatrix C_partial_view(C->data(), psi.size(), BasisSetSize);
895  Product_ABt(Tempgh, C_partial_view, Tempghv);
896  evaluate_vghgh_impl(Tempghv, psi, dpsi, dhpsi, dghpsi);
897  }
898 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::LCAOrbitalSet::evaluate_vghgh_impl
void evaluate_vghgh_impl(const vghgh_type &temp, ValueVector &psi, GradVector &dpsi, HessVector &d2psi, GGGVector &dghpsi) const
Unpacks data in vghgh_type temp object into wavefunction friendly data structures for value...
Definition: LCAOrbitalSet.cpp:328
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::LCAOrbitalSet::Tempghv
vghgh_type Tempghv
Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)].
Definition: LCAOrbitalSet.h:259
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::Tempgh
vghgh_type Tempgh
These are temporary VectorSoAContainers to hold value, gradient, hessian, and gradient hessian for al...
Definition: LCAOrbitalSet.h:257

◆ evaluateVGL()

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

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

Parameters
Pcurrent ParticleSet
iatactive particle
psivalues of the SPO
dpsigradients of the SPO
d2psilaplacians of the SPO

Implements SPOSet.

Definition at line 420 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::basis_timer_, LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, LCAOrbitalSet::evaluate_vgl_impl(), LCAOrbitalSet::Identity, LCAOrbitalSet::mo_timer_, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, qmcplusplus::Product_ABt(), LCAOrbitalSet::Temp, and LCAOrbitalSet::Tempv.

Referenced by LCAOrbitalSetWithCorrection::evaluateVGL().

421 {
422  //TAKE CARE OF IDENTITY
423  {
424  ScopedTimer local(basis_timer_);
425  myBasisSet->evaluateVGL(P, iat, Temp);
426  }
427 
428  if (Identity)
429  evaluate_vgl_impl(Temp, psi, dpsi, d2psi);
430  else
431  {
432  assert(psi.size() <= OrbitalSetSize);
433  {
434  ScopedTimer local(mo_timer_);
435  ValueMatrix C_partial_view(C->data(), psi.size(), BasisSetSize);
436  Product_ABt(Temp, C_partial_view, Tempv);
437  }
438  evaluate_vgl_impl(Tempv, psi, dpsi, d2psi);
439  }
440 }
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::mo_timer_
NewTimer & mo_timer_
timer for MO
Definition: LCAOrbitalSet.h:336
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::ScopedTimer
ScopeGuard< NewTimer > ScopedTimer
Definition: NewTimer.h:257
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::LCAOrbitalSet::Tempv
vgl_type Tempv
Tempv(OrbitalSetSize) Tempv=C*Temp.
Definition: LCAOrbitalSet.h:245
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::Product_ABt
void Product_ABt(const VectorSoaContainer< T, D > &A, const Matrix< T, Alloc > &B, VectorSoaContainer< T, D > &C)
Find a better place for other user classes, Matrix should be padded as well.
Definition: LCAOrbitalSet.cpp:193
qmcplusplus::LCAOrbitalSet::evaluate_vgl_impl
void evaluate_vgl_impl(const vgl_type &temp, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) const
helper functions to handle Identity
Definition: LCAOrbitalSet.cpp:203
qmcplusplus::LCAOrbitalSet::Temp
vgl_type Temp
Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.
Definition: LCAOrbitalSet.h:243
qmcplusplus::LCAOrbitalSet::basis_timer_
NewTimer & basis_timer_
timer for basis set
Definition: LCAOrbitalSet.h:334

◆ extractBasisRefList()

RefVectorWithLeader< typename LCAOrbitalSet::basis_type > extractBasisRefList ( const RefVectorWithLeader< SPOSet > &  spo_list) const
private

helper function for extracting a list of basis sets from a list of LCAOrbitalSet

Definition at line 164 of file LCAOrbitalSet.cpp.

References RefVectorWithLeader< T >::getCastedElement(), RefVectorWithLeader< T >::getCastedLeader(), and LCAOrbitalSet::myBasisSet.

Referenced by LCAOrbitalSet::acquireResource(), and LCAOrbitalSet::releaseResource().

166 {
167  RefVectorWithLeader<basis_type> basis_list(*spo_list.getCastedLeader<LCAOrbitalSet>().myBasisSet);
168  basis_list.reserve(spo_list.size());
169  for (size_t iw = 0; iw < spo_list.size(); iw++)
170  basis_list.push_back(*spo_list.getCastedElement<LCAOrbitalSet>(iw).myBasisSet);
171  return basis_list;
172 }
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52

◆ finalizeConstruction()

void finalizeConstruction ( )
overridevirtual

update C on device

Reimplemented from SPOSet.

Definition at line 131 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::C.

Referenced by LCAOrbitalSetWithCorrection::finalizeConstruction().

132 {
133  if (C)
134  C->updateTo();
135 }
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42

◆ getBasisSetSize()

int getBasisSetSize ( ) const
inline

return the size of the basis set

Definition at line 78 of file LCAOrbitalSet.h.

References LCAOrbitalSet::myBasisSet.

Referenced by LCAOSpinorBuilder::putFromH5(), LCAOrbitalBuilder::putFromH5(), LCAOrbitalBuilder::putFromXML(), LCAOrbitalBuilder::putOccupation(), qmcplusplus::removeSTypeOrbitals(), and qmcplusplus::splitPhiEta().

78 { return (myBasisSet == nullptr) ? 0 : myBasisSet->getBasisSetSize(); }
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40

◆ getClassName()

std::string getClassName ( ) const
inlinefinalvirtual

return class name

Implements SPOSet.

Definition at line 60 of file LCAOrbitalSet.h.

60 { return "LCAOrbitalSet"; }

◆ hasIonDerivs()

bool hasIonDerivs ( ) const
inlinefinalvirtual

Query if this SPOSet has an explicit ion dependence.

returns true if it does.

Reimplemented from SPOSet.

Definition at line 64 of file LCAOrbitalSet.h.

64 { return true; }

◆ isIdentity()

bool isIdentity ( ) const
inline

Definition at line 80 of file LCAOrbitalSet.h.

References LCAOrbitalSet::Identity.

Referenced by qmcplusplus::applyCuspCorrection(), qmcplusplus::generateCuspInfo(), and qmcplusplus::TEST_CASE().

80 { return Identity; };
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238

◆ isOMPoffload()

bool isOMPoffload ( ) const
inlineoverridevirtual

Query if this SPOSet uses OpenMP offload.

Reimplemented from SPOSet.

Definition at line 58 of file LCAOrbitalSet.h.

References LCAOrbitalSet::useOMPoffload_.

Referenced by qmcplusplus::applyCuspCorrection(), qmcplusplus::generateCuspInfo(), and qmcplusplus::TEST_CASE().

58 { return useOMPoffload_; }
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240

◆ isRotationSupported()

bool isRotationSupported ( ) const
inlinefinalvirtual

return true if this SPOSet can be wrappered by RotatedSPO

Reimplemented from SPOSet.

Definition at line 62 of file LCAOrbitalSet.h.

62 { return true; }

◆ makeClone()

std::unique_ptr< SPOSet > makeClone ( ) const
finalvirtual

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

Reimplemented from SPOSet.

Definition at line 173 of file LCAOrbitalSet.cpp.

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

◆ mw_evaluateDetRatios()

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
finalvirtual

evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP, of multiple walkers

Parameters
spo_listthe list of SPOSet pointers in a walker batch
vp_lista list of virtual particle sets in a walker batch
psi_lista list of values of the SPO, used as a scratch space if needed
invRow_ptr_lista list of pointers to the rows of inverse slater matrix corresponding to the particles moved virtually
ratios_lista list of returning determinant ratios

Reimplemented from SPOSet.

Definition at line 688 of file LCAOrbitalSet.cpp.

References VirtualParticleSet::countVPs(), qmcplusplus::simd::dot(), OMPstd::fill_n(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), SPOSet::mw_evaluateDetRatios(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), LCAOrbitalSet::mw_mem_handle_, and LCAOrbitalSet::useOMPoffload_.

693 {
694  assert(this == &spo_list.getLeader());
695  if (!useOMPoffload_)
696  {
697  SPOSet::mw_evaluateDetRatios(spo_list, vp_list, psi_list, invRow_ptr_list, ratios_list);
698  return;
699  }
700 
701  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
702  auto& vp_phi_v = spo_leader.mw_mem_handle_.getResource().vp_phi_v;
703 
704  const size_t nVPs = VirtualParticleSet::countVPs(vp_list);
705  const size_t requested_orb_size = psi_list[0].get().size();
706  vp_phi_v.resize(nVPs, requested_orb_size);
707 
708  mw_evaluateValueVPsImplGEMM(spo_list, vp_list, vp_phi_v);
709 
710  if (useOMPoffload_)
711  {
712  const size_t nw = vp_list.size();
713  auto& invRow_deviceptr_list = spo_leader.mw_mem_handle_.getResource().invRow_deviceptr_list;
714  auto& rg_buffer = spo_leader.mw_mem_handle_.getResource().rg_buffer;
715 
716  invRow_deviceptr_list.resize(nVPs);
717  rg_buffer.resize(4, nVPs);
718 
719  for (size_t iw = 0, istart = 0; iw < nw; iw++)
720  {
721  const size_t nvp_i = vp_list[iw].getTotalNum();
722  std::fill_n(invRow_deviceptr_list.begin() + istart, nvp_i, invRow_ptr_list[iw]);
723  istart += nvp_i;
724  }
725  auto* invRow_deviceptr_list_ptr = invRow_deviceptr_list.data();
726  auto* vp_phi_v_ptr = vp_phi_v.data();
727  auto* rg_buffer_ptr = rg_buffer.data();
728  PRAGMA_OFFLOAD("omp target teams distribute parallel for \
729  map(always,to: invRow_deviceptr_list_ptr[:nVPs]) \
730  map(to: vp_phi_v_ptr[:nVPs*requested_orb_size]) \
731  map(always, from: rg_buffer_ptr[:nVPs])")
732  for (size_t ivp = 0; ivp < nVPs; ivp++)
733  {
734  rg_buffer_ptr[ivp] = 0;
735  for (size_t iorb = 0; iorb < requested_orb_size; iorb++)
736  rg_buffer_ptr[ivp] += vp_phi_v_ptr[ivp * requested_orb_size + iorb] * invRow_deviceptr_list_ptr[ivp][iorb];
737  }
738 
739  for (size_t iw = 0, index = 0; iw < nw; iw++)
740  for (size_t iat = 0; iat < vp_list[iw].getTotalNum(); iat++)
741  ratios_list[iw][iat] = rg_buffer[0][index++];
742  }
743  else
744  for (size_t iw = 0, index = 0; iw < vp_list.size(); iw++)
745  for (size_t iat = 0; iat < vp_list[iw].getTotalNum(); iat++)
746  ratios_list[iw][iat] = simd::dot(vp_phi_v.data_at(index++, 0), invRow_ptr_list[iw], requested_orb_size);
747 }
qmcplusplus::simd::dot
T dot(const T *restrict a, const T *restrict b, int n, TRES res=TRES())
dot product
Definition: inner_product.hpp:41
OMPstd::fill_n
void fill_n(T *x, size_t count, const T &value)
Definition: OMPstd.hpp:21
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::for
for(int i=0;i< size_test;++i) CHECK(Approx(gauss_random_vals[offset_for_rs+i])
qmcplusplus::LCAOrbitalSet::mw_evaluateValueVPsImplGEMM
void mw_evaluateValueVPsImplGEMM(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, OffloadMWVArray &phi_v) const
packed walker GEMM implementation with multi virtual particle sets
Definition: LCAOrbitalSet.cpp:546
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
qmcplusplus::SPOSet::mw_evaluateDetRatios
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 ...
Definition: SPOSet.cpp:69
qmcplusplus::VirtualParticleSet::countVPs
static size_t countVPs(const RefVectorWithLeader< const VirtualParticleSet > &vp_list)
Definition: VirtualParticleSet.h:146

◆ mw_evaluateValue()

void mw_evaluateValue ( const RefVectorWithLeader< SPOSet > &  spo_list,
const RefVectorWithLeader< ParticleSet > &  P_list,
int  iat,
const RefVector< ValueVector > &  psi_v_list 
) const
finalvirtual

evaluate the values this single-particle orbital sets of multiple walkers

Parameters
spo_listthe list of SPOSet pointers in a walker batch
P_listthe list of ParticleSet pointers in a walker batch
iatactive particle
psi_v_listthe list of value vector pointers in a walker batch

Reimplemented from SPOSet.

Definition at line 605 of file LCAOrbitalSet.cpp.

References qmcplusplus::syclBLAS::copy_n(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), SPOSet::mw_evaluateValue(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_mem_handle_, SPOSet::OrbitalSetSize, SPOSet::size(), and LCAOrbitalSet::useOMPoffload_.

609 {
610  assert(this == &spo_list.getLeader());
611  if (!useOMPoffload_)
612  {
613  SPOSet::mw_evaluateValue(spo_list, P_list, iat, psi_v_list);
614  return;
615  }
616 
617  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
618  auto& phi_v = spo_leader.mw_mem_handle_.getResource().phi_v;
619  phi_v.resize(spo_list.size(), OrbitalSetSize);
620  mw_evaluateValueImplGEMM(spo_list, P_list, iat, phi_v);
621 
622  const size_t output_size = phi_v.size(1);
623  const size_t nw = phi_v.size(0);
624  phi_v.updateFrom();
625 
626  for (int iw = 0; iw < nw; iw++)
627  std::copy_n(phi_v.data_at(iw, 0), output_size, psi_v_list[iw].get().data());
628 }
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::SPOSet::mw_evaluateValue
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
Definition: SPOSet.cpp:105
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
qmcplusplus::LCAOrbitalSet::mw_evaluateValueImplGEMM
void mw_evaluateValueImplGEMM(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVArray &phi_v) const
packed walker GEMM implementation
Definition: LCAOrbitalSet.cpp:630

◆ mw_evaluateValueImplGEMM()

void mw_evaluateValueImplGEMM ( const RefVectorWithLeader< SPOSet > &  spo_list,
const RefVectorWithLeader< ParticleSet > &  P_list,
int  iat,
OffloadMWVArray &  phi_v 
) const
private

packed walker GEMM implementation

Definition at line 630 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, qmcplusplus::ompBLAS::copy(), qmcplusplus::syclBLAS::copy_n(), Array< T, D, ALLOC >::data(), Array< T, D, ALLOC >::device_data(), qmcplusplus::compute::BLAS::gemm(), BLAS::gemm(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), LCAOrbitalSet::Identity, LCAOrbitalSet::mo_timer_, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, Array< T, D, ALLOC >::size(), and LCAOrbitalSet::useOMPoffload_.

Referenced by LCAOrbitalSet::mw_evaluateValue().

634 {
635  assert(this == &spo_list.getLeader());
636  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
637  const size_t nw = spo_list.size();
638  auto& mw_res = spo_leader.mw_mem_handle_.getResource();
639  auto& basis_v_mw = mw_res.basis_v_mw;
640  basis_v_mw.resize(nw, BasisSetSize);
641 
642  auto basis_list = spo_leader.extractBasisRefList(spo_list);
643  myBasisSet->mw_evaluateValue(basis_list, P_list, iat, basis_v_mw);
644 
645  if (Identity)
646  {
647  if (useOMPoffload_)
648  {
649  int dummy_handle = 0;
650  int success = 0;
651  success = ompBLAS::copy(dummy_handle, OrbitalSetSize * nw, basis_v_mw.device_data(), 1, phi_v.device_data(), 1);
652  if (success != 0)
653  throw std::runtime_error("In LCAOrbitalSet::mw_evaluateValueImplGEMM ompBLAS::copy failed.");
654  }
655  else
656  std::copy_n(basis_v_mw.data(), OrbitalSetSize * nw, phi_v.data());
657  }
658  else
659  {
660  ScopedTimer local(mo_timer_);
661  const size_t requested_orb_size = phi_v.size(1);
662  assert(requested_orb_size <= OrbitalSetSize);
663 
664  if (useOMPoffload_)
665  {
666  auto* c_devptr = C->device_data();
667  compute::BLAS::gemm(mw_res.blas_handle, 'T', 'N',
668  requested_orb_size, // MOs
669  nw, // walkers
670  BasisSetSize, // AOs
671  ValueType(1), c_devptr, BasisSetSize, basis_v_mw.device_data(), BasisSetSize, ValueType(0),
672  phi_v.device_data(), requested_orb_size);
673  mw_res.queue.sync();
674  }
675  else
676  {
677  ValueMatrix C_partial_view(C->data(), requested_orb_size, BasisSetSize);
678  BLAS::gemm('T', 'N',
679  requested_orb_size, // MOs
680  spo_list.size(), // walkers
681  BasisSetSize, // AOs
682  1, C_partial_view.data(), BasisSetSize, basis_v_mw.data(), BasisSetSize, 0, phi_v.data(),
683  requested_orb_size);
684  }
685  }
686 }
qmcplusplus::compute::BLAS::gemm
void gemm(BLASHandle< PlatformKind::CUDA > &handle, const char transa, const char transb, int m, int n, int k, const float &alpha, const float *A, int lda, const float *B, int ldb, const float &beta, float *C, int ldc)
Definition: AccelBLAS_CUDA.hpp:49
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::mo_timer_
NewTimer & mo_timer_
timer for MO
Definition: LCAOrbitalSet.h:336
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::ScopedTimer
ScopeGuard< NewTimer > ScopedTimer
Definition: NewTimer.h:257
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
BLAS::gemm
static void gemm(char Atrans, char Btrans, int M, int N, int K, double alpha, const double *A, int lda, const double *restrict B, int ldb, double beta, double *restrict C, int ldc)
Definition: BLAS.hpp:235
qmcplusplus::ompBLAS::copy
ompBLAS_status copy(ompBLAS_handle &handle, const int n, const T *const x, const int incx, T *const y, const int incy)

◆ mw_evaluateValueVPsImplGEMM()

void mw_evaluateValueVPsImplGEMM ( const RefVectorWithLeader< SPOSet > &  spo_list,
const RefVectorWithLeader< const VirtualParticleSet > &  vp_list,
OffloadMWVArray &  phi_v 
) const
private

packed walker GEMM implementation with multi virtual particle sets

Definition at line 546 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, qmcplusplus::ompBLAS::copy(), qmcplusplus::syclBLAS::copy_n(), Array< T, D, ALLOC >::data(), Array< T, D, ALLOC >::data_at(), Array< T, D, ALLOC >::device_data(), qmcplusplus::compute::BLAS::gemm(), BLAS::gemm(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), LCAOrbitalSet::Identity, LCAOrbitalSet::mo_timer_, LCAOrbitalSet::mw_mem_handle_, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, Array< T, D, ALLOC >::size(), and LCAOrbitalSet::useOMPoffload_.

Referenced by LCAOrbitalSet::mw_evaluateDetRatios().

549 {
550  assert(this == &spo_list.getLeader());
551  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
552  auto& mw_res = spo_leader.mw_mem_handle_.getResource();
553  auto& vp_basis_v_mw = mw_res.vp_basis_v_mw;
554  //Splatter basis_v
555  const size_t nVPs = vp_phi_v.size(0);
556  vp_basis_v_mw.resize(nVPs, BasisSetSize);
557 
558  auto basis_list = spo_leader.extractBasisRefList(spo_list);
559  myBasisSet->mw_evaluateValueVPs(basis_list, vp_list, vp_basis_v_mw);
560 
561  if (Identity)
562  {
563  if (useOMPoffload_)
564  {
565  int dummy_handle = 0;
566  int success = 0;
567  success =
568  ompBLAS::copy(dummy_handle, OrbitalSetSize * nVPs, vp_basis_v_mw.device_data(), 1, vp_phi_v.device_data(), 1);
569  if (success != 0)
570  throw std::runtime_error("In LCAOrbitalSet::mw_evaluateValueVPsImplGEMM ompBLAS::copy failed.");
571  }
572  else
573  std::copy_n(vp_basis_v_mw.data_at(0, 0), OrbitalSetSize * nVPs, vp_phi_v.data_at(0, 0));
574  }
575  else
576  {
577  ScopedTimer local(mo_timer_);
578  const size_t requested_orb_size = vp_phi_v.size(1);
579  assert(requested_orb_size <= OrbitalSetSize);
580 
581  if (useOMPoffload_)
582  {
583  auto* c_devptr = C->device_data();
584  compute::BLAS::gemm(mw_res.blas_handle, 'T', 'N',
585  requested_orb_size, // MOs
586  nVPs, // walkers * Virtual Particles
587  BasisSetSize, // AOs
588  ValueType(1), c_devptr, BasisSetSize, vp_basis_v_mw.device_data(), BasisSetSize, ValueType(0),
589  vp_phi_v.device_data(), requested_orb_size);
590  mw_res.queue.sync();
591  }
592  else
593  {
594  ValueMatrix C_partial_view(C->data(), requested_orb_size, BasisSetSize);
595  BLAS::gemm('T', 'N',
596  requested_orb_size, // MOs
597  nVPs, // walkers * Virtual Particles
598  BasisSetSize, // AOs
599  1, C_partial_view.data(), BasisSetSize, vp_basis_v_mw.data(), BasisSetSize, 0, vp_phi_v.data(),
600  requested_orb_size);
601  }
602  }
603 }
qmcplusplus::compute::BLAS::gemm
void gemm(BLASHandle< PlatformKind::CUDA > &handle, const char transa, const char transb, int m, int n, int k, const float &alpha, const float *A, int lda, const float *B, int ldb, const float &beta, float *C, int ldc)
Definition: AccelBLAS_CUDA.hpp:49
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::mo_timer_
NewTimer & mo_timer_
timer for MO
Definition: LCAOrbitalSet.h:336
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::ScopedTimer
ScopeGuard< NewTimer > ScopedTimer
Definition: NewTimer.h:257
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
BLAS::gemm
static void gemm(char Atrans, char Btrans, int M, int N, int K, double alpha, const double *A, int lda, const double *restrict B, int ldb, double beta, double *restrict C, int ldc)
Definition: BLAS.hpp:235
qmcplusplus::ompBLAS::copy
ompBLAS_status copy(ompBLAS_handle &handle, const int n, const T *const x, const int incx, T *const y, const int incy)

◆ mw_evaluateVGL()

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
finalvirtual

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

Parameters
spo_listthe list of SPOSet pointers in a walker batch
P_listthe list of ParticleSet pointers in a walker batch
iatactive particle
psi_v_listthe list of value vector pointers in a walker batch
dpsi_v_listthe list of gradient vector pointers in a walker batch
d2psi_v_listthe list of laplacian vector pointers in a walker batch

Reimplemented from SPOSet.

Definition at line 442 of file LCAOrbitalSet.cpp.

References BLAS::copy(), qmcplusplus::syclBLAS::copy_n(), QMCTraits::DIM, QMCTraits::DIM_VGL, RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), SPOSet::mw_evaluateVGL(), LCAOrbitalSet::mw_evaluateVGLImplGEMM(), LCAOrbitalSet::mw_mem_handle_, SPOSet::OrbitalSetSize, SPOSet::size(), and LCAOrbitalSet::useOMPoffload_.

448 {
449  assert(this == &spo_list.getLeader());
450  if (!useOMPoffload_)
451  {
452  SPOSet::mw_evaluateVGL(spo_list, P_list, iat, psi_v_list, dpsi_v_list, d2psi_v_list);
453  return;
454  }
455 
456  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
457  auto& phi_vgl_v = spo_leader.mw_mem_handle_.getResource().phi_vgl_v;
458 
459  phi_vgl_v.resize(DIM_VGL, spo_list.size(), OrbitalSetSize);
460  mw_evaluateVGLImplGEMM(spo_list, P_list, iat, phi_vgl_v);
461 
462  const size_t nw = phi_vgl_v.size(1);
463  phi_vgl_v.updateFrom();
464 
465  //TODO: make this cleaner?
466  for (int iw = 0; iw < nw; iw++)
467  {
468  const size_t output_size = psi_v_list[iw].get().size();
469  std::copy_n(phi_vgl_v.data_at(0, iw, 0), output_size, psi_v_list[iw].get().data());
470  std::copy_n(phi_vgl_v.data_at(4, iw, 0), output_size, d2psi_v_list[iw].get().data());
471  // grads are [dim, walker, orb] in phi_vgl_v
472  // [walker][orb, dim] in dpsi_v_list
473  for (size_t idim = 0; idim < DIM; idim++)
474  BLAS::copy(output_size, phi_vgl_v.data_at(idim + 1, iw, 0), 1, &dpsi_v_list[iw].get().data()[0][idim], DIM);
475  }
476 }
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::LCAOrbitalSet::mw_evaluateVGLImplGEMM
void mw_evaluateVGLImplGEMM(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVGLArray &phi_vgl_v) const
Definition: LCAOrbitalSet.cpp:478
qmcplusplus::SPOSet::mw_evaluateVGL
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 walker...
Definition: SPOSet.cpp:93
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
BLAS::copy
static void copy(int n, const T *restrict a, T *restrict b)
Definition: BLAS.hpp:381

◆ mw_evaluateVGLandDetRatioGrads()

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
finalvirtual

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

Parameters
spo_listthe list of SPOSet pointers in a walker batch
P_listthe list of ParticleSet pointers in a walker batch
iatactive particle
phi_vgl_vorbital values, gradients and laplacians of all the walkers
psi_ratio_grads_vdeterminant ratio and grads of all the walkers

Reimplemented from SPOSet.

Definition at line 777 of file LCAOrbitalSet.cpp.

References Array< T, D, ALLOC >::data(), Array< T, D, ALLOC >::data_at(), QMCTraits::DIM, QMCTraits::DIM_VGL, qmcplusplus::simd::dot(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), SPOSet::mw_evaluateVGLandDetRatioGrads(), LCAOrbitalSet::mw_evaluateVGLImplGEMM(), LCAOrbitalSet::mw_mem_handle_, Array< T, D, ALLOC >::size(), and LCAOrbitalSet::useOMPoffload_.

784 {
785  assert(this == &spo_list.getLeader());
786  assert(phi_vgl_v.size(0) == DIM_VGL);
787  assert(phi_vgl_v.size(1) == spo_list.size());
788 
789  if (!useOMPoffload_)
790  {
791  SPOSet::mw_evaluateVGLandDetRatioGrads(spo_list, P_list, iat, invRow_ptr_list, phi_vgl_v, ratios, grads);
792  return;
793  }
794 
795  mw_evaluateVGLImplGEMM(spo_list, P_list, iat, phi_vgl_v);
796  // Device data of phi_vgl_v must be up-to-date upon return
797  // phi_vgl_v.updateTo(); // moved updateTo to mw_evaluateVGLImplGEMM
798 
799  const size_t nw = spo_list.size();
800  const size_t norb_requested = phi_vgl_v.size(2);
801  if (useOMPoffload_)
802  {
803  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
804  auto& invRow_deviceptr_list = spo_leader.mw_mem_handle_.getResource().invRow_deviceptr_list;
805  auto& rg_buffer = spo_leader.mw_mem_handle_.getResource().rg_buffer;
806 
807  invRow_deviceptr_list.resize(nw);
808  rg_buffer.resize(4, nw);
809 
810  for (size_t iw = 0; iw < nw; iw++)
811  invRow_deviceptr_list[iw] = invRow_ptr_list[iw];
812 
813  auto* invRow_deviceptr_list_ptr = invRow_deviceptr_list.data();
814  auto* phi_vgl_v_ptr = phi_vgl_v.data();
815  auto* rg_buffer_ptr = rg_buffer.data();
816  const size_t phi_vgl_stride = nw * norb_requested;
817 
818  PRAGMA_OFFLOAD("omp target teams distribute \
819  map(always,to: invRow_deviceptr_list_ptr[:nw]) \
820  map(to: phi_vgl_v_ptr[:nw*norb_requested]) \
821  map(always, from: rg_buffer_ptr[:rg_buffer.size()])")
822  for (size_t iw = 0; iw < nw; iw++)
823  {
824  auto* phi_v_ptr = phi_vgl_v_ptr + iw * norb_requested;
825  auto* phi_gx_ptr = phi_v_ptr + phi_vgl_stride;
826  auto* phi_gy_ptr = phi_gx_ptr + phi_vgl_stride;
827  auto* phi_gz_ptr = phi_gy_ptr + phi_vgl_stride;
828  auto* invRow = invRow_deviceptr_list_ptr[iw];
829 
830  ValueType ratio(0), grad_x(0), grad_y(0), grad_z(0);
831  PRAGMA_OFFLOAD("omp parallel for reduction(+: ratio, grad_x, grad_y, grad_z)")
832  for (size_t iorb = 0; iorb < norb_requested; iorb++)
833  {
834  ratio += phi_v_ptr[iorb] * invRow[iorb];
835  grad_x += phi_gx_ptr[iorb] * invRow[iorb];
836  grad_y += phi_gy_ptr[iorb] * invRow[iorb];
837  grad_z += phi_gz_ptr[iorb] * invRow[iorb];
838  }
839 
840  rg_buffer_ptr[iw] = ratio;
841  rg_buffer_ptr[iw + nw] = grad_x / ratio;
842  rg_buffer_ptr[iw + nw * 2] = grad_y / ratio;
843  rg_buffer_ptr[iw + nw * 3] = grad_z / ratio;
844  }
845 
846  for (size_t iw = 0; iw < nw; iw++)
847  {
848  ratios[iw] = rg_buffer[0][iw];
849  grads[iw] = {rg_buffer[1][iw], rg_buffer[2][iw], rg_buffer[3][iw]};
850  }
851  }
852  else
853  for (int iw = 0; iw < nw; iw++)
854  {
855  ratios[iw] = simd::dot(invRow_ptr_list[iw], phi_vgl_v.data_at(0, iw, 0), norb_requested);
856  GradType dphi;
857  for (size_t idim = 0; idim < DIM; idim++)
858  dphi[idim] = simd::dot(invRow_ptr_list[iw], phi_vgl_v.data_at(idim + 1, iw, 0), norb_requested) / ratios[iw];
859  grads[iw] = dphi;
860  }
861 }
qmcplusplus::QMCTraits::GradType
QTBase::GradType GradType
Definition: Configuration.h:62
qmcplusplus::simd::dot
T dot(const T *restrict a, const T *restrict b, int n, TRES res=TRES())
dot product
Definition: inner_product.hpp:41
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::LCAOrbitalSet::mw_evaluateVGLImplGEMM
void mw_evaluateVGLImplGEMM(const RefVectorWithLeader< SPOSet > &spo_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVGLArray &phi_vgl_v) const
Definition: LCAOrbitalSet.cpp:478
qmcplusplus::for
for(int i=0;i< size_test;++i) CHECK(Approx(gauss_random_vals[offset_for_rs+i])
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::SPOSet::mw_evaluateVGLandDetRatioGrads
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 ra...
Definition: SPOSet.cpp:126
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240

◆ mw_evaluateVGLImplGEMM()

void mw_evaluateVGLImplGEMM ( const RefVectorWithLeader< SPOSet > &  spo_list,
const RefVectorWithLeader< ParticleSet > &  P_list,
int  iat,
OffloadMWVGLArray &  phi_vgl_v 
) const
private

Definition at line 478 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::basis_timer_, LCAOrbitalSet::BasisSetSize, LCAOrbitalSet::C, qmcplusplus::ompBLAS::copy(), qmcplusplus::syclBLAS::copy_n(), Array< T, D, ALLOC >::data(), Array< T, D, ALLOC >::device_data(), QMCTraits::DIM_VGL, qmcplusplus::compute::BLAS::gemm(), BLAS::gemm(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), LCAOrbitalSet::Identity, LCAOrbitalSet::mo_timer_, LCAOrbitalSet::mw_mem_handle_, LCAOrbitalSet::myBasisSet, SPOSet::OrbitalSetSize, Array< T, D, ALLOC >::size(), and LCAOrbitalSet::useOMPoffload_.

Referenced by LCAOrbitalSet::mw_evaluateVGL(), and LCAOrbitalSet::mw_evaluateVGLandDetRatioGrads().

482 {
483  assert(this == &spo_list.getLeader());
484  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
485  auto& mw_res = spo_leader.mw_mem_handle_.getResource();
486  auto& basis_vgl_mw = mw_res.basis_vgl_mw;
487  basis_vgl_mw.resize(DIM_VGL, spo_list.size(), BasisSetSize);
488 
489  {
490  ScopedTimer local(basis_timer_);
491  auto basis_list = spo_leader.extractBasisRefList(spo_list);
492  myBasisSet->mw_evaluateVGL(basis_list, P_list, iat, basis_vgl_mw);
493  // basis_vgl_mw correct on device
494  }
495 
496  if (Identity)
497  {
498  const size_t output_size = phi_vgl_v.size(2);
499  const size_t nw = phi_vgl_v.size(1);
500  if (useOMPoffload_)
501  {
502  int dummy_handle = 0;
503  int success = 0;
504  success = ompBLAS::copy(dummy_handle, output_size * nw * DIM_VGL, basis_vgl_mw.device_data(), 1,
505  phi_vgl_v.device_data(), 1);
506  if (success != 0)
507  throw std::runtime_error("In LCAOrbitalSet::mw_evaluateVGLImplGEMM ompBLAS::copy failed.");
508  }
509  else
510  std::copy_n(basis_vgl_mw.data(), output_size * nw * DIM_VGL, phi_vgl_v.data());
511  }
512  else
513  {
514  ScopedTimer local(mo_timer_);
515  const size_t requested_orb_size = phi_vgl_v.size(2);
516  assert(requested_orb_size <= OrbitalSetSize);
517  {
518  if (useOMPoffload_)
519  {
520  auto* c_devptr = C->device_data();
521  compute::BLAS::gemm(mw_res.blas_handle, 'T', 'N',
522  requested_orb_size, // MOs
523  spo_list.size() * DIM_VGL, // walkers * DIM_VGL
524  BasisSetSize, // AOs
525  ValueType(1), c_devptr, BasisSetSize, basis_vgl_mw.device_data(), BasisSetSize,
526  ValueType(0), phi_vgl_v.device_data(), requested_orb_size);
527  mw_res.queue.sync();
528  }
529  else
530  {
531  ValueMatrix C_partial_view(C->data(), requested_orb_size, BasisSetSize);
532  // TODO: make class for general blas interface in Platforms
533  // have instance of that class as member of LCAOrbitalSet, call gemm through that
534  BLAS::gemm('T', 'N',
535  requested_orb_size, // MOs
536  spo_list.size() * DIM_VGL, // walkers * DIM_VGL
537  BasisSetSize, // AOs
538  1, C_partial_view.data(), BasisSetSize, basis_vgl_mw.data(), BasisSetSize, 0, phi_vgl_v.data(),
539  requested_orb_size);
540  }
541  }
542  }
543  // phi_vgl_v correct on device if useOMPoffload_
544 }
qmcplusplus::compute::BLAS::gemm
void gemm(BLASHandle< PlatformKind::CUDA > &handle, const char transa, const char transb, int m, int n, int k, const float &alpha, const float *A, int lda, const float *B, int ldb, const float &beta, float *C, int ldc)
Definition: AccelBLAS_CUDA.hpp:49
qmcplusplus::LCAOrbitalSet::Identity
const bool Identity
true if C is an identity matrix
Definition: LCAOrbitalSet.h:238
qmcplusplus::LCAOrbitalSet::mo_timer_
NewTimer & mo_timer_
timer for MO
Definition: LCAOrbitalSet.h:336
qmcplusplus::LCAOrbitalSet::myBasisSet
std::unique_ptr< basis_type > myBasisSet
pointer to the basis set
Definition: LCAOrbitalSet.h:40
qmcplusplus::SPOSet::ValueMatrix
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
qmcplusplus::ScopedTimer
ScopeGuard< NewTimer > ScopedTimer
Definition: NewTimer.h:257
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::QMCTraits::ValueType
QTBase::ValueType ValueType
Definition: Configuration.h:60
qmcplusplus::LCAOrbitalSet::BasisSetSize
const IndexType BasisSetSize
number of Single-particle orbitals
Definition: LCAOrbitalSet.h:234
qmcplusplus::LCAOrbitalSet::C
std::shared_ptr< OffloadValueMatrix > C
pointer to matrix containing the coefficients
Definition: LCAOrbitalSet.h:42
qmcplusplus::SPOSet::OrbitalSetSize
IndexType OrbitalSetSize
number of Single-particle orbitals
Definition: SPOSet.h:566
qmcplusplus::syclBLAS::copy_n
sycl::event copy_n(sycl::queue &aq, const T1 *restrict VA, size_t array_size, T2 *restrict VC, const std::vector< sycl::event > &events)
Definition: syclBLAS.cpp:548
qmcplusplus::LCAOrbitalSet::useOMPoffload_
const bool useOMPoffload_
whether offload is on or off at runtime.
Definition: LCAOrbitalSet.h:240
BLAS::gemm
static void gemm(char Atrans, char Btrans, int M, int N, int K, double alpha, const double *A, int lda, const double *restrict B, int ldb, double beta, double *restrict C, int ldc)
Definition: BLAS.hpp:235
qmcplusplus::ompBLAS::copy
ompBLAS_status copy(ompBLAS_handle &handle, const int n, const T *const x, const int incx, T *const y, const int incy)
qmcplusplus::LCAOrbitalSet::basis_timer_
NewTimer & basis_timer_
timer for basis set
Definition: LCAOrbitalSet.h:334

◆ releaseResource()

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

return a shared resource to collection

Reimplemented from SPOSet.

Definition at line 154 of file LCAOrbitalSet.cpp.

References LCAOrbitalSet::extractBasisRefList(), RefVectorWithLeader< T >::getCastedLeader(), RefVectorWithLeader< T >::getLeader(), LCAOrbitalSet::myBasisSet, and ResourceCollection::takebackResource().

155 {
156  assert(this == &spo_list.getLeader());
157  auto& spo_leader = spo_list.getCastedLeader<LCAOrbitalSet>();
158 
159  spo_leader.myBasisSet->releaseResource(collection, extractBasisRefList(spo_list));
160 
161  collection.takebackResource(spo_leader.mw_mem_handle_);
162 }
qmcplusplus::LCAOrbitalSet::LCAOrbitalSet
LCAOrbitalSet(const std::string &my_name, std::unique_ptr< basis_type > &&bs, size_t norbs, bool identity, bool use_offload)
constructor
Definition: LCAOrbitalSet.cpp:52
qmcplusplus::LCAOrbitalSet::extractBasisRefList
RefVectorWithLeader< basis_type > extractBasisRefList(const RefVectorWithLeader< SPOSet > &spo_list) const
helper function for extracting a list of basis sets from a list of LCAOrbitalSet
Definition: LCAOrbitalSet.cpp:164

◆ setOrbitalSetSize()

void setOrbitalSetSize ( int  norbs)
finalvirtual

set the OrbitalSetSize and Identity=false and initialize internal storages

Implements SPOSet.

Definition at line 105 of file LCAOrbitalSet.cpp.

106 {
107  throw std::runtime_error("LCAOrbitalSet::setOrbitalSetSize should not be called");
108 }

◆ storeParamsBeforeRotation()

void storeParamsBeforeRotation ( )
inlinefinalvirtual

store parameters before getting destroyed by rotation.

Reimplemented from SPOSet.

Definition at line 68 of file LCAOrbitalSet.h.

References LCAOrbitalSet::C_copy.

68 { C_copy = std::make_shared<OffloadValueMatrix>(*C); }
qmcplusplus::LCAOrbitalSet::C_copy
std::shared_ptr< OffloadValueMatrix > C_copy
a copy of the original C before orbital rotation is applied;
Definition: LCAOrbitalSet.h:236

Member Data Documentation

◆ basis_timer_

NewTimer& basis_timer_
private

timer for basis set

Definition at line 334 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluateDetRatios(), LCAOrbitalSet::evaluateVGL(), and LCAOrbitalSet::mw_evaluateVGLImplGEMM().

◆ BasisSetSize

const IndexType BasisSetSize
protected

number of Single-particle orbitals

Definition at line 234 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::applyRotation(), LCAOrbitalSet::checkObject(), LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateDetRatios(), LCAOrbitalSet::evaluateValue(), LCAOrbitalSet::evaluateVGH(), LCAOrbitalSet::evaluateVGHGH(), LCAOrbitalSet::evaluateVGL(), LCAOrbitalSet::LCAOrbitalSet(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), and LCAOrbitalSet::mw_evaluateVGLImplGEMM().

◆ C

std::shared_ptr<OffloadValueMatrix> C

pointer to matrix containing the coefficients

Definition at line 42 of file LCAOrbitalSet.h.

Referenced by qmcplusplus::applyCuspCorrection(), LCAOrbitalSet::applyRotation(), LCAOrbitalSet::checkObject(), LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateDetRatios(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateGradSourceRow(), LCAOrbitalSet::evaluateValue(), LCAOrbitalSet::evaluateVGH(), LCAOrbitalSet::evaluateVGHGH(), LCAOrbitalSet::evaluateVGL(), LCAOrbitalSet::finalizeConstruction(), qmcplusplus::generateCuspInfo(), LCAOrbitalSet::LCAOrbitalSet(), LCAOSpinorBuilder::loadMO(), LCAOrbitalBuilder::loadMO(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), LCAOrbitalSet::mw_evaluateVGLImplGEMM(), LCAOSpinorBuilder::putFromH5(), LCAOrbitalBuilder::putFromH5(), LCAOrbitalBuilder::putFromXML(), LCAOrbitalBuilder::putPBCFromH5(), qmcplusplus::removeSTypeOrbitals(), qmcplusplus::splitPhiEta(), and qmcplusplus::TEST_CASE().

◆ C_copy

std::shared_ptr<OffloadValueMatrix> C_copy
protected

a copy of the original C before orbital rotation is applied;

Definition at line 236 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::applyRotation(), and LCAOrbitalSet::storeParamsBeforeRotation().

◆ Identity

const bool Identity
protected

true if C is an identity matrix

Definition at line 238 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::checkObject(), LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateDetRatios(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateGradSourceRow(), LCAOrbitalSet::evaluateValue(), LCAOrbitalSet::evaluateVGH(), LCAOrbitalSet::evaluateVGHGH(), LCAOrbitalSet::evaluateVGL(), LCAOrbitalSet::isIdentity(), LCAOrbitalSet::LCAOrbitalSet(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), and LCAOrbitalSet::mw_evaluateVGLImplGEMM().

◆ mo_timer_

NewTimer& mo_timer_
private

timer for MO

Definition at line 336 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluateDetRatios(), LCAOrbitalSet::evaluateVGL(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), and LCAOrbitalSet::mw_evaluateVGLImplGEMM().

◆ mw_mem_handle_

ResourceHandle<LCAOMultiWalkerMem> mw_mem_handle_
private

Definition at line 331 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::mw_evaluateDetRatios(), LCAOrbitalSet::mw_evaluateValue(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), LCAOrbitalSet::mw_evaluateVGL(), LCAOrbitalSet::mw_evaluateVGLandDetRatioGrads(), and LCAOrbitalSet::mw_evaluateVGLImplGEMM().

◆ myBasisSet

std::unique_ptr<basis_type> myBasisSet

pointer to the basis set

Definition at line 40 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::acquireResource(), qmcplusplus::applyCuspCorrection(), LCAOrbitalSet::createResource(), LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateDetRatios(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateGradSourceRow(), LCAOrbitalSet::evaluateValue(), LCAOrbitalSet::evaluateVGH(), LCAOrbitalSet::evaluateVGHGH(), LCAOrbitalSet::evaluateVGL(), LCAOrbitalSet::extractBasisRefList(), qmcplusplus::generateCuspInfo(), LCAOrbitalSet::getBasisSetSize(), LCAOrbitalSet::LCAOrbitalSet(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), LCAOrbitalSet::mw_evaluateVGLImplGEMM(), LCAOrbitalSet::releaseResource(), qmcplusplus::removeSTypeOrbitals(), qmcplusplus::splitPhiEta(), and qmcplusplus::TEST_CASE().

◆ Temp

vgl_type Temp
protected

Temp(BasisSetSize) : Row index=V,Gx,Gy,Gz,L.

Definition at line 243 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateDetRatios(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateGradSourceRow(), LCAOrbitalSet::evaluateValue(), LCAOrbitalSet::evaluateVGL(), and LCAOrbitalSet::LCAOrbitalSet().

◆ Tempgh

vghgh_type Tempgh
protected

These are temporary VectorSoAContainers to hold value, gradient, hessian, and gradient hessian for all basis or SPO functions evaluated at a given point.

Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)]

Definition at line 257 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateVGHGH(), and LCAOrbitalSet::LCAOrbitalSet().

◆ Tempghv

vghgh_type Tempghv
protected

Nbasis x [1(value)+3(gradient)+6(hessian)+10(grad_hessian)].

Definition at line 259 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateVGHGH(), and LCAOrbitalSet::LCAOrbitalSet().

◆ Temph

vgh_type Temph
protected

These are temporary VectorSoAContainers to hold value, gradient, and hessian for all basis or SPO functions evaluated at a given point.

Nbasis x [1(value)+3(gradient)+6(hessian)]

Definition at line 250 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateVGH(), and LCAOrbitalSet::LCAOrbitalSet().

◆ Temphv

vgh_type Temphv
protected

Norbitals x [1(value)+3(gradient)+6(hessian)].

Definition at line 252 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateVGH(), and LCAOrbitalSet::LCAOrbitalSet().

◆ Tempv

vgl_type Tempv
protected

Tempv(OrbitalSetSize) Tempv=C*Temp.

Definition at line 245 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::evaluate_notranspose(), LCAOrbitalSet::evaluateGradSource(), LCAOrbitalSet::evaluateGradSourceRow(), LCAOrbitalSet::evaluateVGL(), and LCAOrbitalSet::LCAOrbitalSet().

◆ useOMPoffload_

const bool useOMPoffload_
protected

whether offload is on or off at runtime.

Definition at line 240 of file LCAOrbitalSet.h.

Referenced by LCAOrbitalSet::isOMPoffload(), LCAOrbitalSet::mw_evaluateDetRatios(), LCAOrbitalSet::mw_evaluateValue(), LCAOrbitalSet::mw_evaluateValueImplGEMM(), LCAOrbitalSet::mw_evaluateValueVPsImplGEMM(), LCAOrbitalSet::mw_evaluateVGL(), LCAOrbitalSet::mw_evaluateVGLandDetRatioGrads(), and LCAOrbitalSet::mw_evaluateVGLImplGEMM().

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