LIBINT: libint2::IntegralSet< BasisFunctionSet > Class Template Reference

LIBINT 2.9.0

This is an abstract base for sets of all types of integrals. More...

#include <integral.h>

Public Member Functions
virtual unsigned int	num_part () const =0
	Return the number of particles.

virtual unsigned int	num_func_bra (unsigned int p) const =0
	Return the number of functions for particle p.

virtual unsigned int	num_func_ket (unsigned int p) const =0
	Return the number of functions for particle p.

virtual const BasisFunctionSet &	bra (unsigned int p, unsigned int i) const =0
	Obtain pointers to ith BasisFunctionSet for particle p in bra.

virtual const BasisFunctionSet &	ket (unsigned int p, unsigned int i) const =0
	Obtain pointers to ith BasisFunctionSet for particle p in ket.

virtual BasisFunctionSet &	bra (unsigned int p, unsigned int i)=0
	Obtain pointers to ith BasisFunctionSet for particle p in bra.

virtual BasisFunctionSet &	ket (unsigned int p, unsigned int i)=0
	Obtain pointers to ith BasisFunctionSet for particle p in ket.

virtual unsigned int	np () const =0
	Return the number of particles.

virtual const std::shared_ptr< BasisFunctionSet >	bra (unsigned int p, unsigned int i) const =0
	Obtain pointers to ith BasisFunctionSet for particle p in bra.

virtual const std::shared_ptr< BasisFunctionSet >	ket (unsigned int p, unsigned int i) const =0
	Obtain pointers to ith BasisFunctionSet for particle p in ket.

Detailed Description

template<class BasisFunctionSet>
class libint2::IntegralSet< BasisFunctionSet >

This is an abstract base for sets of all types of integrals.

Functions can be of any type derived from BasisFunctionSet.

Member Function Documentation

◆ bra() [1/3]

template<class BasisFunctionSet >

virtual const BasisFunctionSet & libint2::IntegralSet< BasisFunctionSet >::bra	(	unsigned int	p,
		unsigned int	i ) const

pure virtual

Obtain pointers to ith BasisFunctionSet for particle p in bra.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ bra() [2/3]

template<class BasisFunctionSet >

virtual const std::shared_ptr< BasisFunctionSet > libint2::IntegralSet< BasisFunctionSet >::bra	(	unsigned int	p,
		unsigned int	i ) const

pure virtual

Obtain pointers to ith BasisFunctionSet for particle p in bra.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ bra() [3/3]

template<class BasisFunctionSet >

virtual BasisFunctionSet & libint2::IntegralSet< BasisFunctionSet >::bra	(	unsigned int	p,
		unsigned int	i )

pure virtual

Obtain pointers to ith BasisFunctionSet for particle p in bra.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ ket() [1/3]

template<class BasisFunctionSet >

virtual const BasisFunctionSet & libint2::IntegralSet< BasisFunctionSet >::ket	(	unsigned int	p,
		unsigned int	i ) const

pure virtual

Obtain pointers to ith BasisFunctionSet for particle p in ket.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ ket() [2/3]

template<class BasisFunctionSet >

virtual const std::shared_ptr< BasisFunctionSet > libint2::IntegralSet< BasisFunctionSet >::ket	(	unsigned int	p,
		unsigned int	i ) const

pure virtual

Obtain pointers to ith BasisFunctionSet for particle p in ket.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ ket() [3/3]

template<class BasisFunctionSet >

virtual BasisFunctionSet & libint2::IntegralSet< BasisFunctionSet >::ket	(	unsigned int	p,
		unsigned int	i )

pure virtual

Obtain pointers to ith BasisFunctionSet for particle p in ket.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ num_func_bra()

template<class BasisFunctionSet >

virtual unsigned int libint2::IntegralSet< BasisFunctionSet >::num_func_bra ( unsigned int p ) const

pure virtual

Return the number of functions for particle p.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ num_func_ket()

template<class BasisFunctionSet >

virtual unsigned int libint2::IntegralSet< BasisFunctionSet >::num_func_ket ( unsigned int p ) const

pure virtual

Return the number of functions for particle p.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

◆ num_part()

template<class BasisFunctionSet >

virtual unsigned int libint2::IntegralSet< BasisFunctionSet >::num_part ( ) const

pure virtual

Return the number of particles.

Implemented in libint2::GenIntegralSet< Oper, BFS, BraSetType, KetSetType, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultOnePBraket< BFS >::Result, DefaultOnePBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >, libint2::GenIntegralSet< R1dotR1_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, libint2::GenIntegralSet< R1dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >, and libint2::GenIntegralSet< R2dotR2_G12, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, EmptySet >.

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

integral.h