sc_TwoBodyTwoCenterIntV3 man page

sc::TwoBodyTwoCenterIntV3 — This implements electron repulsion integrals involving two centers in the IntV3 library.

Synopsis

#include <tbintv3.h>

Inherits sc::TwoBodyTwoCenterInt.

Public Member Functions

TwoBodyTwoCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, size_t storage)

int log2_shell_bound (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)
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.

Protected Attributes

Ref< Int2eV3 > int2ev3_

Additional Inherited Members

Detailed Description

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

Member Function Documentation

void sc::TwoBodyTwoCenterIntV3::compute_shell (int, int) [virtual]

Given four shell indices, integrals will be computed and placed in the buffer. The first index corresponds to electron 1 and the second index corresponds to electron 2.

Implements sc::TwoBodyTwoCenterInt.

int sc::TwoBodyTwoCenterIntV3::log2_shell_bound (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::TwoBodyTwoCenterInt.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC