sc_TwoBodyThreeCenterIntV33
This implements electron repulsion integrals involving three centers in the intv3 library.
Usage
Inherits sc::TwoBodyThreeCenterInt.
Public Member Functions
TwoBodyThreeCenterIntV3 (Integral
*integral,
const
Ref<
GaussianBasisSet
>
&b1,
const
Ref<
GaussianBasisSet
>
&b2,
const
Ref<
GaussianBasisSet
>
&b3,
size_t
storage)
void set_integral_storage
(size_t
storage)
Detailed Description
This implements electron repulsion integrals involving three centers in the IntV3 library.
Member Function Documentation
void sc::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.
int sc::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.
void sc::TwoBodyThreeCenterIntV3::set_integral_storage (size_t storage) [virtual]
This storage is used to cache computed integrals.
Reimplemented from sc::TwoBodyThreeCenterInt.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)
- Debian 5.0 (Lenny)
- Debian 4.0 (Etch)