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| sc::TwoBodyThreeCenterIntV3(3) | MPQC | 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_
Additional Inherited Members
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.
void sc::TwoBodyThreeCenterIntV3::set_integral_storage (size_t storage) [virtual]
This storage is used to cache computed integrals.Reimplemented from sc::TwoBodyThreeCenterInt.
Author
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