SYNOPSIS

#include <tbintcca.h>

Inherits sc::TwoBodyInt.

Public Member Functions

TwoBodyIntCCA (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, IntegralEvaluatorFactory, bool, string)

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.
int redundant () const
If redundant is true, then keep redundant integrals in the buffer.
void set_redundant (int i)
See redundant().

Protected Attributes

Ref< Int2eCCA > int2ecca_

Detailed Description

This implements two body integrals through the CCA interface.

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.

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.

Author

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