sc::TwoBodyDerivIntV3 - This implements electron repulsion derivative integrals in the IntV3 library.
Contents
Detailed Description
This implements electron repulsion derivative integrals in the IntV3 library.
Member Function Documentation
intsc::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.
Name
sc::TwoBodyDerivIntV3 - This implements electron repulsion derivative integrals in the IntV3 library.
Synopsis
#include <tbintv3.h>
Inherits sc::TwoBodyDerivInt.
PublicMemberFunctionsTwoBodyDerivIntV3 (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 ()
ProtectedAttributesRef< Int2eV3 > int2ev3_AdditionalInheritedMembers