mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-29 15:53:41 +02:00
74 lines
2.4 KiB
OCaml
74 lines
2.4 KiB
OCaml
open Util
|
|
|
|
type t =
|
|
{
|
|
atomic_shell_pair_p: AtomicShellPair.t ;
|
|
atomic_shell_pair_q: AtomicShellPair.t ;
|
|
atomic_shell_a : AtomicShell.t ;
|
|
atomic_shell_b : AtomicShell.t ;
|
|
atomic_shell_c : AtomicShell.t ;
|
|
atomic_shell_d : AtomicShell.t ;
|
|
ang_mom : AngularMomentum.t ;
|
|
contracted_shell_pair_couples : ContractedShellPairCouple.t list ;
|
|
}
|
|
|
|
module Am = AngularMomentum
|
|
module Co = Coordinate
|
|
module As = AtomicShell
|
|
module Asp = AtomicShellPair
|
|
module Cspc = ContractedShellPairCouple
|
|
|
|
let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q =
|
|
let ang_mom =
|
|
Am.(Asp.ang_mom atomic_shell_pair_p + Asp.ang_mom atomic_shell_pair_q)
|
|
in
|
|
let atomic_shell_a = Asp.atomic_shell_a atomic_shell_pair_p
|
|
and atomic_shell_b = Asp.atomic_shell_b atomic_shell_pair_p
|
|
and atomic_shell_c = Asp.atomic_shell_a atomic_shell_pair_q
|
|
and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q
|
|
in
|
|
let contracted_shell_pair_couples =
|
|
List.map (fun ap_ab ->
|
|
List.map (fun ap_cd ->
|
|
ContractedShellPairCouple.make ~cutoff ap_ab ap_cd
|
|
) (Asp.contracted_shell_pairs atomic_shell_pair_q)
|
|
) (Asp.contracted_shell_pairs atomic_shell_pair_p)
|
|
|> List.concat
|
|
|> list_some
|
|
in
|
|
match contracted_shell_pair_couples with
|
|
| [] -> None
|
|
| _ -> Some { atomic_shell_pair_p ; atomic_shell_pair_q ; ang_mom ;
|
|
atomic_shell_a ; atomic_shell_b ; atomic_shell_c ; atomic_shell_d ;
|
|
contracted_shell_pair_couples ;
|
|
}
|
|
|
|
let contracted_shell_pair_couples t = t.contracted_shell_pair_couples
|
|
|
|
let monocentric t =
|
|
Asp.monocentric t.atomic_shell_pair_p && Asp.monocentric t.atomic_shell_pair_q &&
|
|
As.center (Asp.atomic_shell_a t.atomic_shell_pair_p) = As.center (Asp.atomic_shell_a t.atomic_shell_pair_q)
|
|
|
|
|
|
let ang_mom t = t.ang_mom
|
|
|
|
let atomic_shell_pair_p t = t.atomic_shell_pair_p
|
|
let atomic_shell_pair_q t = t.atomic_shell_pair_q
|
|
|
|
let atomic_shell_a t = t.atomic_shell_a
|
|
let atomic_shell_b t = t.atomic_shell_b
|
|
let atomic_shell_c t = t.atomic_shell_c
|
|
let atomic_shell_d t = t.atomic_shell_d
|
|
|
|
|
|
let zkey_array t =
|
|
match t.contracted_shell_pair_couples with
|
|
| f::_ -> Cspc.zkey_array f
|
|
| _ -> invalid_arg "AtomicShellPairCouple.zkey_array"
|
|
|
|
let norm_scales t =
|
|
match t.contracted_shell_pair_couples with
|
|
| f::_ -> Cspc.norm_scales f
|
|
| _ -> invalid_arg "AtomicShellPairCouple.norm_scales"
|
|
|