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

  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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