sc::TwoBodyIntCCA Class Reference

This implements two body integrals through the CCA interface. More...

#include <tbintcca.h>

Inheritance diagram for sc::TwoBodyIntCCA:

[legend]Collaboration diagram for sc::TwoBodyIntCCA:

[legend]List of all members.

Public Member Functions
	TwoBodyIntCCA (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface, Chemistry::QC::GaussianBasis::CompositeIntegralDescrInterface)
void	compute_shell (int, int, int, int)
	Given four shell indices, integrals will be computed and placed in the buffer.
const double *	buffer (tbint_type te_type) const
	The computed shell integrals will be put in the buffer returned by this member.
const double *	buffer_not_const ()
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.
int	redundant () const
	If redundant is true, then keep redundant integrals in the buffer.
void	set_redundant (int i)
	See redundant().
unsigned int	num_tbint_types () const
	The number of types supported by this TwoBodyInt instance.
void	remove_redundant (int, int, int, int)

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Detailed Description

This implements two body integrals through the CCA interface.

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Member Function Documentation

void sc::TwoBodyIntCCA::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.

Implements sc::TwoBodyInt.

const double* sc::TwoBodyIntCCA::buffer

(

tbint_type

type

)

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 from sc::TwoBodyInt.

int sc::TwoBodyIntCCA::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.

Implements sc::TwoBodyInt.

int sc::TwoBodyIntCCA::redundant

(

)

const [inline, virtual]

If redundant is true, then keep redundant integrals in the buffer.

The default is true.

Reimplemented from sc::TwoBodyInt.

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

• tbintcca.h

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