| sc::TwoBodyTwoCenterIntV3(3) | MPQC | sc::TwoBodyTwoCenterIntV3(3) |
sc::TwoBodyTwoCenterIntV3 - This implements electron repulsion integrals involving two centers in the IntV3 library.
#include <tbintv3.h>
Inherits sc::TwoBodyTwoCenterInt.
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.
Ref< Int2eV3 > int2ev3_
This implements electron repulsion integrals involving two centers in the IntV3 library.
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.
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.
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| Sun Oct 4 2020 | Version 2.3.1 |