QCaml/mo/lib/frozen_core.mli

(** Type *)

(** Defines how the core electrons are frozen, for each atom. *)


type kind =
  | All_electron
  | Small
  | Large

type t


(** Creation *)

(** Example 
 * 
 *    let f = Frozen_core.(make Small nuclei) ;;
 *    val f : Frozen_core.t = [|0; 2; 2; 0|]
 *    
 *    let f = Frozen_core.(of_int_list [0; 2; 2; 0])
 *    val f : Frozen_core.t = [|0; 2; 2; 0|]
 *
 *)

val make : kind -> Particles.Nuclei.t -> t
(** Creates a ~Frozen_core.t~ with the same kind for all atoms *)

val of_int_list  : int list  -> t
(** Creates a ~Frozen_core.t~ giving the number of frozen electrons per atom *)

val of_int_array : int array -> t
(** Creates a ~Frozen_core.t~ giving the number of frozen electrons per atom *)


(** Access *)

(** Example
 * 
 * Frozen_core.num_elec f ;;
 * - : int = 4
 *
 * Frozen_core.num_mos f ;;
 *
 *)

val num_elec : t -> int
(** Number of frozen electrons *)

val num_mos  : t -> int
(** Number of frozen molecular orbitals *)

(** Printers *)

val pp : Format.formatter -> t -> unit