base class for a basis set More...

Inheritance diagram for BasisSetBase< T >:

Collaboration diagram for BasisSetBase< T >:

Public Types
enum	{ MAXINDEX = 2 + OHMMS_DIM }

using	RealType = typename OrbitalSetTraits< T >::RealType

using	ValueType = typename OrbitalSetTraits< T >::ValueType

using	IndexType = typename OrbitalSetTraits< T >::IndexType

using	HessType = typename OrbitalSetTraits< T >::HessType

using	IndexVector = typename OrbitalSetTraits< T >::IndexVector

using	ValueVector = typename OrbitalSetTraits< T >::ValueVector

using	ValueMatrix = typename OrbitalSetTraits< T >::ValueMatrix

using	GradVector = typename OrbitalSetTraits< T >::GradVector

using	GradMatrix = typename OrbitalSetTraits< T >::GradMatrix

using	HessVector = typename OrbitalSetTraits< T >::HessVector

using	HessMatrix = typename OrbitalSetTraits< T >::HessMatrix

using	GGGType = TinyVector< HessType, OHMMS_DIM >

using	GGGVector = Vector< GGGType >

using	GGGMatrix = Matrix< GGGType >

Public Types inherited from OrbitalSetTraits< T >
enum	{ DIM = OHMMS_DIM }

using	RealType = RealAlias< T >

using	ValueType = T

using	IndexType = int

using	PosType = TinyVector< RealType, DIM >

using	GradType = TinyVector< ValueType, DIM >

using	HessType = Tensor< ValueType, DIM >

using	TensorType = Tensor< ValueType, DIM >

using	GradHessType = TinyVector< Tensor< ValueType, DIM >, DIM >

using	IndexVector = Vector< IndexType >

using	ValueVector = Vector< ValueType >

using	ValueMatrix = Matrix< ValueType >

using	GradVector = Vector< GradType >

using	GradMatrix = Matrix< GradType >

using	HessVector = Vector< HessType >

using	HessMatrix = Matrix< HessType >

using	GradHessVector = Vector< GradHessType >

using	GradHessMatrix = Matrix< GradHessType >

using	VGLVector = VectorSoaContainer< ValueType, DIM+2 >

Public Member Functions
	BasisSetBase ()
	default constructor More...

virtual	~BasisSetBase ()
	virtual destructor More...

void	resize (int ntargets)
	resize the container More...

virtual BasisSetBase *	makeClone () const =0
	clone the basis set More...

IndexType	getBasisSetSize () const
	return the basis set size More...

virtual void	setBasisSetSize (int nbs)=0
	resize the basis set More...

virtual void	evaluateWithHessian (const ParticleSet &P, int iat)=0

virtual void	evaluateWithThirdDeriv (const ParticleSet &P, int iat)=0

virtual void	evaluateThirdDerivOnly (const ParticleSet &P, int iat)=0

virtual void	evaluateForWalkerMove (const ParticleSet &P)=0

virtual void	evaluateForWalkerMove (const ParticleSet &P, int iat)=0

virtual void	evaluateForPtclMove (const ParticleSet &P, int iat)=0

virtual void	evaluateAllForPtclMove (const ParticleSet &P, int iat)=0

virtual void	evaluateForPtclMoveWithHessian (const ParticleSet &P, int iat)=0

Public Attributes
IndexType	BasisSetSize
	size of the basis set More...

IndexType	ActivePtcl
	index of the particle More...

unsigned long	Counter
	counter to keep track More...

ValueVector	Phi
	phi[i] the value of the i-th basis set More...

GradVector	dPhi
	dphi[i] the gradient of the i-th basis set More...

ValueVector	d2Phi
	d2phi[i] the laplacian of the i-th basis set More...

HessVector	grad_grad_Phi
	grad_grad_Phi[i] the full hessian of the i-th basis set More...

GGGVector	grad_grad_grad_Phi
	grad_grad_grad_Phi the full hessian of the i-th basis set More...

ValueMatrix	Temp
	container to store value, laplacian and gradient More...

ValueMatrix	Y

GradMatrix	dY

ValueMatrix	d2Y

Detailed Description

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

base class for a basis set

Define a common storage for the derived classes and provides a minimal set of interfaces to get/set BasisSetSize.

Definition at line 38 of file BasisSetBase.h.

Member Typedef Documentation

◆ GGGMatrix

using GGGMatrix = Matrix<GGGType>

Definition at line 57 of file BasisSetBase.h.

◆ GGGType

using GGGType = TinyVector<HessType, OHMMS_DIM>

Definition at line 55 of file BasisSetBase.h.

◆ GGGVector

using GGGVector = Vector<GGGType>

Definition at line 56 of file BasisSetBase.h.

◆ GradMatrix

using GradMatrix = typename OrbitalSetTraits<T>::GradMatrix

Definition at line 52 of file BasisSetBase.h.

◆ GradVector

using GradVector = typename OrbitalSetTraits<T>::GradVector

Definition at line 51 of file BasisSetBase.h.

◆ HessMatrix

using HessMatrix = typename OrbitalSetTraits<T>::HessMatrix

Definition at line 54 of file BasisSetBase.h.

◆ HessType

using HessType = typename OrbitalSetTraits<T>::HessType

Definition at line 47 of file BasisSetBase.h.

◆ HessVector

using HessVector = typename OrbitalSetTraits<T>::HessVector

Definition at line 53 of file BasisSetBase.h.

◆ IndexType

using IndexType = typename OrbitalSetTraits<T>::IndexType

Definition at line 46 of file BasisSetBase.h.

◆ IndexVector

using IndexVector = typename OrbitalSetTraits<T>::IndexVector

Definition at line 48 of file BasisSetBase.h.

◆ RealType

using RealType = typename OrbitalSetTraits<T>::RealType

Definition at line 44 of file BasisSetBase.h.

◆ ValueMatrix

using ValueMatrix = typename OrbitalSetTraits<T>::ValueMatrix

Definition at line 50 of file BasisSetBase.h.

◆ ValueType

using ValueType = typename OrbitalSetTraits<T>::ValueType

Definition at line 45 of file BasisSetBase.h.

◆ ValueVector

using ValueVector = typename OrbitalSetTraits<T>::ValueVector

Definition at line 49 of file BasisSetBase.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
MAXINDEX

Definition at line 40 of file BasisSetBase.h.

   {
     MAXINDEX = 2 + OHMMS_DIM
   };

Constructor & Destructor Documentation

◆ BasisSetBase()

BasisSetBase ( )

inline

default constructor

Definition at line 84 of file BasisSetBase.h.

84 : BasisSetSize(0), ActivePtcl(-1), Counter(0) {}

qmcplusplus::BasisSetBase::Counter

unsigned long Counter

counter to keep track

Definition: BasisSetBase.h:65

qmcplusplus::BasisSetBase::ActivePtcl

IndexType ActivePtcl

index of the particle

Definition: BasisSetBase.h:63

qmcplusplus::BasisSetBase::BasisSetSize

IndexType BasisSetSize

size of the basis set

Definition: BasisSetBase.h:61

◆ ~BasisSetBase()

virtual ~BasisSetBase ( )

inlinevirtual

virtual destructor

Definition at line 86 of file BasisSetBase.h.

86 {}

Member Function Documentation

◆ evaluateAllForPtclMove()

virtual void evaluateAllForPtclMove	(	const ParticleSet &	P,
		int	iat
	)

pure virtual

◆ evaluateForPtclMove()

virtual void evaluateForPtclMove	(	const ParticleSet &	P,
		int	iat
	)

pure virtual

Referenced by AGPDeterminant::ratio().

◆ evaluateForPtclMoveWithHessian()

virtual void evaluateForPtclMoveWithHessian	(	const ParticleSet &	P,
		int	iat
	)

pure virtual

◆ evaluateForWalkerMove() [1/2]

virtual void evaluateForWalkerMove ( const ParticleSet & P )

pure virtual

Referenced by AGPDeterminant::evaluateLogAndStore().

◆ evaluateForWalkerMove() [2/2]

virtual void evaluateForWalkerMove	(	const ParticleSet &	P,
		int	iat
	)

pure virtual

◆ evaluateThirdDerivOnly()

virtual void evaluateThirdDerivOnly	(	const ParticleSet &	P,
		int	iat
	)

pure virtual

◆ evaluateWithHessian()

virtual void evaluateWithHessian	(	const ParticleSet &	P,
		int	iat
	)

pure virtual

◆ evaluateWithThirdDeriv()

virtual void evaluateWithThirdDeriv	(	const ParticleSet &	P,
		int	iat
	)

pure virtual

◆ getBasisSetSize()

IndexType getBasisSetSize ( ) const

inline

return the basis set size

Definition at line 111 of file BasisSetBase.h.

References BasisSetBase< T >::BasisSetSize.

Referenced by AGPDeterminant::resize().

111 { return BasisSetSize; }

qmcplusplus::BasisSetBase::BasisSetSize

IndexType BasisSetSize

size of the basis set

Definition: BasisSetBase.h:61

◆ makeClone()

virtual BasisSetBase* makeClone ( ) const

pure virtual

clone the basis set

Referenced by AGPDeterminant::makeClone().

◆ resize()

void resize ( int ntargets )

inline

resize the container

Definition at line 88 of file BasisSetBase.h.

References qmcplusplus::app_error(), BasisSetBase< T >::BasisSetSize, BasisSetBase< T >::d2Phi, BasisSetBase< T >::d2Y, BasisSetBase< T >::dPhi, BasisSetBase< T >::dY, BasisSetBase< T >::grad_grad_grad_Phi, BasisSetBase< T >::grad_grad_Phi, BasisSetBase< T >::MAXINDEX, BasisSetBase< T >::Phi, Vector< T, Alloc >::resize(), BasisSetBase< T >::Temp, and BasisSetBase< T >::Y.

Referenced by AGPDeterminantBuilder::buildComponent(), and AGPDeterminant::makeClone().

   {
     if (BasisSetSize)
     {
       Phi.resize(BasisSetSize);
       dPhi.resize(BasisSetSize);
       d2Phi.resize(BasisSetSize);
       grad_grad_Phi.resize(BasisSetSize);
       grad_grad_grad_Phi.resize(BasisSetSize);
       Temp.resize(BasisSetSize, MAXINDEX);
       Y.resize(ntargets, BasisSetSize);
       dY.resize(ntargets, BasisSetSize);
       d2Y.resize(ntargets, BasisSetSize);
     }
     else
     {
       app_error() << "  BasisSetBase::BasisSetSize == 0" << std::endl;
     }
   }