QMCPACK
Public Types | Public Member Functions | Public Attributes | List of all members
SoaBasisSetBase< T > Struct Template Referenceabstract

Base for real basis set. More...

+ Inheritance diagram for SoaBasisSetBase< T >:
+ Collaboration diagram for SoaBasisSetBase< T >:

Public Types

using value_type = T
 
using vgl_type = VectorSoaContainer< T, OHMMS_DIM+2 >
 
using vgh_type = VectorSoaContainer< T, 10 >
 
using vghgh_type = VectorSoaContainer< T, 20 >
 
using ValueType = QMCTraits::ValueType
 
using OffloadMWVGLArray = Array< ValueType, 3, OffloadPinnedAllocator< ValueType > >
 
using OffloadMWVArray = Array< ValueType, 2, OffloadPinnedAllocator< ValueType > >
 

Public Member Functions

virtual ~SoaBasisSetBase ()=default
 
int getBasisSetSize ()
 
virtual SoaBasisSetBase< T > * makeClone () const =0
 
virtual void setBasisSetSize (int nbs)=0
 
virtual void evaluateVGL (const ParticleSet &P, int iat, vgl_type &vgl)=0
 
virtual void mw_evaluateVGL (const RefVectorWithLeader< SoaBasisSetBase< T >> &basis_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVGLArray &vgl)=0
 
virtual void mw_evaluateValue (const RefVectorWithLeader< SoaBasisSetBase< T >> &basis_list, const RefVectorWithLeader< ParticleSet > &P_list, int iat, OffloadMWVArray &v)=0
 
virtual void mw_evaluateValueVPs (const RefVectorWithLeader< SoaBasisSetBase< T >> &basis_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, OffloadMWVArray &v)=0
 
virtual void evaluateVGH (const ParticleSet &P, int iat, vgh_type &vgh)=0
 
virtual void evaluateVGHGH (const ParticleSet &P, int iat, vghgh_type &vghgh)=0
 
virtual void evaluateGradSourceV (const ParticleSet &P, int iat, const ParticleSet &ions, int jion, vgl_type &vgl)=0
 
virtual void evaluateGradSourceVGL (const ParticleSet &P, int iat, const ParticleSet &ions, int jion, vghgh_type &vghgh)=0
 
virtual void evaluateV (const ParticleSet &P, int iat, value_type *restrict vals)=0
 
virtual bool is_S_orbital (int mo_idx, int ao_idx)
 
virtual void queryOrbitalsForSType (const std::vector< bool > &corrCenter, std::vector< bool > &is_s_orbital) const
 Determine which orbitals are S-type. Used for cusp correction. More...
 
virtual void createResource (ResourceCollection &collection) const
 initialize a shared resource and hand it to collection More...
 
virtual void acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SoaBasisSetBase > &bset_list) const
 acquire a shared resource from collection More...
 
virtual void releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SoaBasisSetBase > &bset_list) const
 return a shared resource to collection More...
 

Public Attributes

int BasisSetSize
 size of the basis set More...
 

Detailed Description

template<typename T>
struct qmcplusplus::SoaBasisSetBase< T >

Base for real basis set.

Equivalent to BasisSetBase with minimum requirements Used by LCAO

Definition at line 132 of file BasisSetBase.h.

Member Typedef Documentation

◆ OffloadMWVArray

using OffloadMWVArray = Array<ValueType, 2, OffloadPinnedAllocator<ValueType> >

Definition at line 140 of file BasisSetBase.h.

◆ OffloadMWVGLArray

using OffloadMWVGLArray = Array<ValueType, 3, OffloadPinnedAllocator<ValueType> >

Definition at line 139 of file BasisSetBase.h.

◆ value_type

using value_type = T

Definition at line 134 of file BasisSetBase.h.

◆ ValueType

using ValueType = QMCTraits::ValueType

Definition at line 138 of file BasisSetBase.h.

◆ vgh_type

using vgh_type = VectorSoaContainer<T, 10>

Definition at line 136 of file BasisSetBase.h.

◆ vghgh_type

using vghgh_type = VectorSoaContainer<T, 20>

Definition at line 137 of file BasisSetBase.h.

◆ vgl_type

using vgl_type = VectorSoaContainer<T, OHMMS_DIM + 2>

Definition at line 135 of file BasisSetBase.h.

Constructor & Destructor Documentation

◆ ~SoaBasisSetBase()

virtual ~SoaBasisSetBase ( )
virtualdefault

Member Function Documentation

◆ acquireResource()

virtual void acquireResource ( ResourceCollection &  collection,
const RefVectorWithLeader< SoaBasisSetBase< T > > &  bset_list 
) const
inlinevirtual

acquire a shared resource from collection

Definition at line 193 of file BasisSetBase.h.

195  {}

◆ createResource()

virtual void createResource ( ResourceCollection &  collection) const
inlinevirtual

initialize a shared resource and hand it to collection

Reimplemented in SoaLocalizedBasisSet< COT, ORBT >.

Definition at line 189 of file BasisSetBase.h.

189 {}

◆ evaluateGradSourceV()

virtual void evaluateGradSourceV ( const ParticleSet &  P,
int  iat,
const ParticleSet &  ions,
int  jion,
vgl_type &  vgl 
)
pure virtual

◆ evaluateGradSourceVGL()

virtual void evaluateGradSourceVGL ( const ParticleSet &  P,
int  iat,
const ParticleSet &  ions,
int  jion,
vghgh_type &  vghgh 
)
pure virtual

◆ evaluateV()

virtual void evaluateV ( const ParticleSet &  P,
int  iat,
value_type *restrict  vals 
)
pure virtual

Implemented in SoaLocalizedBasisSet< COT, ORBT >.

◆ evaluateVGH()

virtual void evaluateVGH ( const ParticleSet &  P,
int  iat,
vgh_type &  vgh 
)
pure virtual

◆ evaluateVGHGH()

virtual void evaluateVGHGH ( const ParticleSet &  P,
int  iat,
vghgh_type &  vghgh 
)
pure virtual

◆ evaluateVGL()

virtual void evaluateVGL ( const ParticleSet &  P,
int  iat,
vgl_type &  vgl 
)
pure virtual

◆ getBasisSetSize()

int getBasisSetSize ( )
inline

Definition at line 146 of file BasisSetBase.h.

146 { return BasisSetSize; }
qmcplusplus::SoaBasisSetBase::BasisSetSize
int BasisSetSize
size of the basis set
Definition: BasisSetBase.h:143

◆ is_S_orbital()

virtual bool is_S_orbital ( int  mo_idx,
int  ao_idx 
)
inlinevirtual

Definition at line 182 of file BasisSetBase.h.

182 { return false; }

◆ makeClone()

virtual SoaBasisSetBase<T>* makeClone ( ) const
pure virtual

Implemented in SoaLocalizedBasisSet< COT, ORBT >.

Referenced by LCAOSpinorBuilder::createSPOSetFromXML().

◆ mw_evaluateValue()

virtual void mw_evaluateValue ( const RefVectorWithLeader< SoaBasisSetBase< T >> &  basis_list,
const RefVectorWithLeader< ParticleSet > &  P_list,
int  iat,
OffloadMWVArray &  v 
)
pure virtual

Implemented in SoaLocalizedBasisSet< COT, ORBT >.

◆ mw_evaluateValueVPs()

virtual void mw_evaluateValueVPs ( const RefVectorWithLeader< SoaBasisSetBase< T >> &  basis_list,
const RefVectorWithLeader< const VirtualParticleSet > &  vp_list,
OffloadMWVArray &  v 
)
pure virtual

Implemented in SoaLocalizedBasisSet< COT, ORBT >.

◆ mw_evaluateVGL()

virtual void mw_evaluateVGL ( const RefVectorWithLeader< SoaBasisSetBase< T >> &  basis_list,
const RefVectorWithLeader< ParticleSet > &  P_list,
int  iat,
OffloadMWVGLArray &  vgl 
)
pure virtual

Implemented in SoaLocalizedBasisSet< COT, ORBT >.

◆ queryOrbitalsForSType()

virtual void queryOrbitalsForSType ( const std::vector< bool > &  corrCenter,
std::vector< bool > &  is_s_orbital 
) const
inlinevirtual

Determine which orbitals are S-type. Used for cusp correction.

Reimplemented in SoaLocalizedBasisSet< COT, ORBT >.

Definition at line 185 of file BasisSetBase.h.

185 {}

◆ releaseResource()

virtual void releaseResource ( ResourceCollection &  collection,
const RefVectorWithLeader< SoaBasisSetBase< T > > &  bset_list 
) const
inlinevirtual

return a shared resource to collection

Definition at line 199 of file BasisSetBase.h.

201  {}

◆ setBasisSetSize()

virtual void setBasisSetSize ( int  nbs)
pure virtual

Implemented in SoaLocalizedBasisSet< COT, ORBT >.

Member Data Documentation

◆ BasisSetSize

int BasisSetSize

size of the basis set

Definition at line 143 of file BasisSetBase.h.

Referenced by SoaBasisSetBase< ORBT >::getBasisSetSize().

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