| sc::TwoBodyThreeCenterIntV3(3) | MPQC | sc::TwoBodyThreeCenterIntV3(3) |
sc::TwoBodyThreeCenterIntV3 - This implements electron repulsion integrals involving three centers in the IntV3 library.
#include <tbintv3.h>
Inherits sc::TwoBodyThreeCenterInt.
TwoBodyThreeCenterIntV3 (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.
Ref< Int2eV3 > int2ev3_
This implements electron repulsion integrals involving three centers in the IntV3 library.
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.
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.
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| Sun Oct 4 2020 | Version 2.3.1 |