man sc_TwoBodyIntCints (Fonctions bibliothèques) - This implements electron repulsion integrals in the IntCints library.

NAME

sc::TwoBodyIntCints - This implements electron repulsion integrals in the IntCints library.

SYNOPSIS

#include <tbintcints.h>

Inherits sc::TwoBodyInt.

Public Member Functions

TwoBodyIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval int2etype)

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 used_storage () const

void set_integral_storage (size_t storage)

This storage is used to cache computed integrals. const double * buffer (tbint_type te_type) const

Protected Attributes

Ref< Int2eCints > int2ecints_

Detailed Description

This implements electron repulsion integrals in the IntCints library.

Member Function Documentation

void sc::TwoBodyIntCints::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::TwoBodyIntCints::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.