sc_TwoBodyThreeCenterIntV3

Langue: en

Autres versions - même langue

Version: 347971 (ubuntu - 24/10/10)

Section: 3 (Bibliothèques de fonctions)

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.

Implements sc::TwoBodyThreeCenterInt.

Author

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