QCaml/gaussian/lib/atomic_shell_pair.ml

(** Type *)
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


(** Access *)

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


(** Creation *)

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 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


(** Printers *)

let pp ppf s =
  let open Format in
  fprintf ppf "@[%a@ %a@]"
    Atomic_shell.pp s.atomic_shell_a
    Atomic_shell.pp s.atomic_shell_b