sc::TwoBodyDerivIntV3(3) MPQC sc::TwoBodyDerivIntV3(3)NAME
sc::TwoBodyDerivIntV3 - This implements electron repulsion derivative
integrals in the IntV3 library.
SYNOPSIS
#include <tbintv3.h>
Inherits sc::TwoBodyDerivInt.
Public Member Functions
TwoBodyDerivIntV3 (Integral *integral, const Ref< GaussianBasisSet >
&b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet
> &b3, const Ref< GaussianBasisSet > &b4, size_t storage)
int log2_shell_bound (int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a
shell block.
void compute_shell (int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be
filled in.
size_t storage_used ()
Protected Attributes
Ref< Int2eV3 > int2ev3_
Additional Inherited Members
Detailed Description
This implements electron repulsion derivative integrals in the IntV3
library.
Member Function Documentation
void sc::TwoBodyDerivIntV3::compute_shell (int, int, int, int, DerivCenters
&) [virtual]
Given for shell indices, this will cause the integral buffer to be
filled in.
Implements sc::TwoBodyDerivInt.
int sc::TwoBodyDerivIntV3::log2_shell_bound (int, int, int, int) [virtual]
Return log base 2 of the maximum magnitude of any integral in a shell
block. An index of -1 for any argument indicates any shell.
Implements sc::TwoBodyDerivInt.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::TwoBodyDerivIntV3(3)
