QCaml/common/lib/angular_momentum.mli

(** Azimuthal quantum number, repsesented as \( s,p,d,\dots \) *)

type t =
  | S | P | D | F | G | H | I | J | K | L | M | N | O
  | Int of int
         
exception Angular_momentum_error of string
(** An exception is raised when the ~Angular_momentum.t~ element can't
    be created. *)

type kind =
  | Singlet of t
  | Doublet of (t * t)
  | Triplet of (t * t * t)
  | Quartet of (t * t * t * t)

(** Type ~kind~ is used to build shells, shell doublets, triplets or
    quartets, use in the two-electron operators.  *)


(** Conversions *)

val of_char : char -> t
(**  Returns an ~Angular_momentum.t~ when a shell is given as  a character
     (case insensitive)

Angular_momentum.of_char 'p';;
- : Angular_momentum.t = P
*)

val to_char : t -> char
(** Converts the angular momentum into a char

Angular_momentum.(to_char P);;
- : char = 'P'
*)

val to_int : t -> int
(** Returns the $l_{max}$ value of the shell

Angular_momentum.(to_int D);;
- : int = 2
*)

val of_int : int -> t
(** Returns a shell given an $l$ value

Angular_momentum.of_int 2;;
- : Angular_momentum.t = D
*)

val to_string : t -> string
(** Converts the angular momentum into a string

Angular_momentum.(to_string D);;
- : string = "D"
*)


(** Shell functions *)

val n_functions : t -> int
(** Returns the number of cartesian functions in a shell. *)

val zkey_array  : kind -> Zkey.t array
(** Array of ~Zkey.t~, where each element is a a key associated with the
    the powers of $x,y,z$. *)


(** Arithmetic *)

val ( + ) : t -> t -> t
(**
Angular_momentum.(D + P);;                                                                   
- : Angular_momentum.t = F 
*)

val ( - ) : t -> t -> t
(**
Angular_momentum.(F - P);;                                                                   
- : Angular_momentum.t = D
*)


(** Printers *)

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