sc::TwoBodyIntV3(3) | MPQC | sc::TwoBodyIntV3(3) |
sc::TwoBodyIntV3 - This implements electron repulsion integrals in the IntV3 library.
#include <tbintv3.h>
Inherits sc::TwoBodyInt.
TwoBodyIntV3 (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
obtained from compute_shell. void compute_shell (int, int, 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 in the IntV3 library.
Given four shell indices, integrals will be computed and placed in the buffer. The first two indices correspond to electron 1 and the second two indices correspond to electron 2.
Implements sc::TwoBodyInt.
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::TwoBodyInt.
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Sun Oct 4 2020 | Version 2.3.1 |