sc::twobodytwocenterintv3(3)
NAME
sc::TwoBodyTwoCenterIntV3 - This implements electron repulsion
integrals involving two centers in the IntV3 library.
SYNOPSIS
#include <tbintv3.h> Inherits sc::TwoBodyTwoCenterInt. Public Member Functions TwoBodyTwoCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, size_t storage) int log2_shell_bound (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) Given four 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 two centers in
the IntV3 library.
Member Function Documentation
- int sc::TwoBodyTwoCenterIntV3::log2_shell_bound (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::TwoBodyTwoCenterInt.
- void sc::TwoBodyTwoCenterIntV3::compute_shell (int, int) [virtual]
- Given four shell indices, integrals will be computed and placed in the buffer.
- The first index corresponds to electron 1 and the second index
corresponds to electron 2. - Implements sc::TwoBodyTwoCenterInt.
Author
- Generated automatically by Doxygen for MPQC from the source code.