sc::TwoBodyThreeCenterIntV3 - This implements electron repulsion integrals involving three centers in the
Contents
Detailed Description
This implements electron repulsion integrals involving three centers in the IntV3 library.
Member Function Documentation
voidsc::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.
intsc::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.
Name
sc::TwoBodyThreeCenterIntV3 - This implements electron repulsion integrals involving three centers in the
IntV3 library.
Synopsis
#include <tbintv3.h>
Inherits sc::TwoBodyThreeCenterInt.
PublicMemberFunctionsTwoBodyThreeCenterIntV3 (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.
ProtectedAttributesRef< Int2eV3 > int2ev3_AdditionalInheritedMembers