sc::twobodythreecenterintv3(3)

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

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.; Implements sc::TwoBodyThreeCenterInt.
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.

Author

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