mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-19 04:22:21 +01:00
31 lines
682 B
OCaml
31 lines
682 B
OCaml
(** Two electron integral functor for operators that are separable among %{ $(x,y,z)$ %}.
|
|
It is parameterized by the [zero_m] function.
|
|
*)
|
|
|
|
open Constants
|
|
let cutoff = integrals_cutoff
|
|
|
|
module T = struct
|
|
|
|
let name = "F12"
|
|
|
|
let class_of_contracted_shell_pair_couple ~basis shell_pair_couple =
|
|
let f12 =
|
|
match Basis.f12 basis with
|
|
| Some f12 -> f12
|
|
| None -> invalid_arg "f12 factor should not be None"
|
|
in
|
|
let g = f12.F12factor.gaussian in
|
|
F12RR.contracted_class_shell_pair_couple ~basis
|
|
g.GaussianOperator.expo_g_inv
|
|
g.GaussianOperator.coef_g
|
|
shell_pair_couple
|
|
|
|
end
|
|
|
|
module M = TwoElectronIntegrals.Make(T)
|
|
include M
|
|
|
|
|
|
|