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QCaml/gaussian/lib/atomic_shell_pair.ml

67 lines
1.7 KiB
OCaml

open Common
type t =
{
contracted_shell_pairs : Contracted_shell_pair.t list;
atomic_shell_a : Atomic_shell.t;
atomic_shell_b : Atomic_shell.t;
}
module Am = Angular_momentum
module As = Atomic_shell
module Co = Coordinate
module Cs = Contracted_shell
module Csp = Contracted_shell_pair
(** Creates an atomic shell pair : an array of pairs of contracted shells.
*)
let make ?(cutoff=Constants.epsilon) atomic_shell_a atomic_shell_b =
let l_a = Array.to_list (As.contracted_shells atomic_shell_a)
and l_b = Array.to_list (As.contracted_shells atomic_shell_b)
in
let contracted_shell_pairs =
List.concat_map (fun s_a ->
List.map (fun s_b ->
if Cs.index s_b <= Cs.index s_a then
Csp.make ~cutoff s_a s_b
else
None
) l_b
) l_a
|> Util.list_some
in
match contracted_shell_pairs with
| [] -> None
| _ -> Some { atomic_shell_a ; atomic_shell_b ; contracted_shell_pairs }
let atomic_shell_a x = x.atomic_shell_a
let atomic_shell_b x = x.atomic_shell_b
let contracted_shell_pairs x = x.contracted_shell_pairs
let monocentric x = Csp.monocentric @@ List.hd x.contracted_shell_pairs
let a_minus_b x = Csp.a_minus_b @@ List.hd x.contracted_shell_pairs
let a_minus_b_sq x = Csp.a_minus_b_sq @@ List.hd x.contracted_shell_pairs
let ang_mom x = Csp.ang_mom @@ List.hd x.contracted_shell_pairs
let norm_scales x = Csp.norm_scales @@ List.hd x.contracted_shell_pairs
(** The array of all shell pairs with their correspondance in the list
of contracted shells.
*)
let of_atomic_shell_array ?(cutoff=Constants.epsilon) basis =
Array.mapi (fun i shell_a ->
Array.map (fun shell_b ->
make ~cutoff shell_a shell_b)
(Array.sub basis 0 (i+1))
) basis