man sc_TwoBodyThreeCenterIntV3 (Fonctions bibliothèques) - This implements electron repulsion integrals involving three centers in the IntV3 library.

NAME

sc::TwoBodyThreeCenterIntV3 - This implements electron repulsion integrals involving three centers in the IntV3 library.

SYNOPSIS

#include <tbintv3.h>

Inherits sc::TwoBodyThreeCenterInt.

Public Member Functions

TwoBodyThreeCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, size_t storage)

int log2_shell_bound (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)

Given three 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_

Detailed Description

This implements electron repulsion integrals involving three centers in the IntV3 library.

Member Function Documentation

void sc::TwoBodyThreeCenterIntV3::compute_shell (int, int, int) [virtual]

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

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

Implements sc::TwoBodyThreeCenterInt.

int sc::TwoBodyThreeCenterIntV3::log2_shell_bound (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.