QCaml/mo/lib/frozen_core.ml

(** Type *)

type kind =
  | All_electron
  | Small
  | Large
type t = int array


(** Creation *)

let make_ae nuclei =
  Array.map (fun _ -> 0) nuclei

let make_small nuclei =
  Array.map (fun (e,_) -> Particles.Element.small_core e) nuclei

let make_large nuclei =
  Array.map (fun (e,_) -> Particles.Element.large_core e) nuclei

let make = function
  | All_electron -> make_ae
  | Small        -> make_small
  | Large        -> make_large


external of_int_array : int array -> t = "%identity"

let of_int_list = Array.of_list


(** Access *)

let num_elec t =
  Array.fold_left ( + ) 0 t

let num_mos t =
  (num_elec t) / 2


(** Printers *)

let pp ppf t =
  Format.fprintf ppf "@[[|";
  Array.iter (fun x -> Format.fprintf ppf "@,@[%d@]" x) t;
  Format.fprintf ppf "|]@]";