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sc::TwoBodyInt Class Reference

This is an abstract base type for classes that compute integrals involving two electrons. More...

#include <tbint.h>

Inheritance diagram for sc::TwoBodyInt:

[legend]Collaboration diagram for sc::TwoBodyInt:

[legend]List of all members.

Public Types
enum	tbint_type { eri = 0, r12 = 1, r12t1 = 2, r12t2 = 3 }
	Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral, r12 stands for integrals of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and [r12,T2] operators.
Public Methods
virtual	~TwoBodyInt ()
int	nbasis () const
	Return the number of basis functions on center one.
int	nshell () const
	Return the number of shells on center one.
Ref< GaussianBasisSet >	basis ()
	Return the basis set on center one.
virtual const double *	buffer (tbint_type type=eri) const
	The computed shell integrals will be put in the buffer returned by this member. More...
virtual void	compute_shell (int, int, int, int)=0
	Given for shell indices, this will cause the integral buffer to be filled in.
virtual int	log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0
	Return log base 2 of the maximum magnitude of any integral in a shell block. More...
virtual void	set_integral_storage (size_t storage)
	This storage is used to cache computed integrals.
Integral *	integral () const
	Return the integral factory that was used to create this object.
int	nbasis1 () const
int	nbasis2 () const
int	nbasis3 () const
int	nbasis4 () const
int	nshell1 () const
int	nshell2 () const
int	nshell3 () const
int	nshell4 () const
Ref< GaussianBasisSet >	basis1 ()
Ref< GaussianBasisSet >	basis2 ()
Ref< GaussianBasisSet >	basis3 ()
Ref< GaussianBasisSet >	basis4 ()
int	redundant () const
void	set_redundant (int i)
Protected Methods
	TwoBodyInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2, const Ref< GaussianBasisSet > &bs3, const Ref< GaussianBasisSet > &bs4)
Protected Attributes
Integral *	integral_
Ref< GaussianBasisSet >	bs1_
Ref< GaussianBasisSet >	bs2_
Ref< GaussianBasisSet >	bs3_
Ref< GaussianBasisSet >	bs4_
double *	buffer_
int	redundant_

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Detailed Description

This is an abstract base type for classes that compute integrals involving two electrons.

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Member Function Documentation

virtual const double* sc::TwoBodyInt::buffer (  tbint_type    type = eri )  const [virtual]

The computed shell integrals will be put in the buffer returned by this member. Some TwoBodyInt specializations have more than one buffer: The type arguments selects which buffer is returned. If the requested type is not supported, then 0 is returned. Reimplemented in sc::TwoBodyIntCints.

virtual int sc::TwoBodyInt::log2_shell_bound (  int    = -1, int    = -1, int    = -1, int    = -1 )  [pure virtual]

Return log base 2 of the maximum magnitude of any integral in a shell block. An index of -1 for any argument indicates any shell. Implemented in sc::TwoBodyIntCints.

int sc::TwoBodyInt::redundant (    )  const [inline]

The default is true.

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

• basis/tbint.h

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