This implements electron repulsion integrals in the IntV3 library. More...

Inheritance diagram for sc::TwoBodyIntV3:

Public Member Functions
	TwoBodyIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage)
TwoBodyOperSet::type	type () const
	Returns the type of the operator set that this object computes.
const Ref< TwoBodyOperSetDescr > &	descr () const
	return the operator set descriptor
int	log2_shell_bound (int, int, int, int)
	Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.
void	compute_shell (int, int, int, int)
	Given four shell indices, integrals will be computed and placed in the buffer.
size_t	storage_used ()
void	set_integral_storage (size_t storage)
	This storage is used to cache computed integrals.
Protected Attributes
Ref< Int2eV3 >	int2ev3_
Ref< TwoBodyOperSetDescr >	descr_

Detailed Description

This implements electron repulsion integrals in the IntV3 library.

Member Function Documentation

void sc::TwoBodyIntV3::compute_shell	(	int	,
		int	,
		int	,
		int
	)		`[virtual]`

Given four shell indices, integrals will be computed and placed in the buffer.

The first two indices correspond to electron 1 and the second two indices correspond to electron 2.

int sc::TwoBodyIntV3::log2_shell_bound	(	int	,
		int	,
		int	,
		int
	)		`[virtual]`

Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.

An index of -1 for any argument indicates any shell.

TwoBodyOperSet::type sc::TwoBodyIntV3::type ( ) const [inline, virtual]

Returns the type of the operator set that this object computes.

this function is necessary to describe the computed integrals (their number, symmetries, etc.) and/or to implement cloning.

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