10
1
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-22 20:33:36 +01:00
QCaml/particles/lib/electrons.mli
2020-12-28 23:27:33 +01:00

42 lines
942 B
OCaml

(* Type
*
* #+NAME: types *)
(* [[file:~/QCaml/particles/electrons.org::types][types]] *)
type t
(* types ends here *)
(* Creation *)
(* [[file:~/QCaml/particles/electrons.org::*Creation][Creation:1]] *)
open Common
val make : int -> int -> t
val of_atoms : ?multiplicity:int -> ?charge:int -> Nuclei.t -> t
(* @param multiplicity default is 1
@param charge default is 0
@raise Invalid_argument if the spin multiplicity is not compatible with
the molecule and the total charge.
*)
(* Creation:1 ends here *)
(* Access *)
(* [[file:~/QCaml/particles/electrons.org::*Access][Access:1]] *)
val charge : t -> Charge.t
val n_elec : t -> int
val n_alfa : t -> int
val n_beta : t -> int
val multiplicity : t -> int
(* Access:1 ends here *)
(* Printers *)
(* [[file:~/QCaml/particles/electrons.org::*Printers][Printers:1]] *)
val pp : Format.formatter -> t -> unit
(* Printers:1 ends here *)