QCaml/common/lib/angular_momentum.mli

(* Type
 * 
 *    #+NAME: types *)

(* [[file:../angular_momentum.org::types][types]] *)
type t =
  | S | P | D | F | G | H | I | J | K | L | M | N | O
  | Int of int

exception Angular_momentum_error of string

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

(* ~of_char~
 * 
 *     Returns an ~Angular_momentum.t~ when a shell is given as a character
 *     (case insensitive):
 * 
 *     #+begin_example
 * Angular_momentum.of_char 'p' -> Angular_momentum.P
 *     #+end_example *)


(* [[file:../angular_momentum.org::*~of_char~][~of_char~:1]] *)
val of_char : char -> t
(* ~of_char~:1 ends here *)

(* ~to_string~
 * 
 *     Converts the angular momentum into a string:
 * 
 *     #+begin_example
 * Angular_momentum.(to_string D) -> "D"
 *     #+end_example *)


(* [[file:../angular_momentum.org::*~to_string~][~to_string~:1]] *)
val to_string : t -> string
(* ~to_string~:1 ends here *)

(* ~to_char~
 * 
 *     Converts the angular momentum into a char:
 * 
 *     #+begin_example
 * Angular_momentum.(to_char D) -> 'D'
 *     #+end_example *)


(* [[file:../angular_momentum.org::*~to_char~][~to_char~:1]] *)
val to_char : t -> char
(* ~to_char~:1 ends here *)

(* ~to_int~
 * 
 *     Returns the $l_{max}$ value of the shell:
 * 
 *     #+begin_example
 * Angular_momentum.(to_char D) -> 2
 *     #+end_example *)


(* [[file:../angular_momentum.org::*~to_int~][~to_int~:1]] *)
val to_int : t -> int
(* ~to_int~:1 ends here *)

(* ~of_int~
 * 
 *     Returns a shell given an $l$ value.
 * 
 *     #+begin_example
 * Angular_momentum.of_int 3 -> Angular_momentum.F
 *     #+end_example *)


(* [[file:../angular_momentum.org::*~of_int~][~of_int~:1]] *)
val of_int : int -> t
(* ~of_int~:1 ends here *)

(* ~n_functions~
 * 
 *     Returns the number of cartesian functions in a shell.
 * 
 *     #+begin_example
 * Angular_momentum.n_functions D -> 6
 *     #+end_example *)


(* [[file:../angular_momentum.org::*~n_functions~][~n_functions~:1]] *)
val n_functions : t -> int
(* ~n_functions~:1 ends here *)

(* ~zkey_array~
 * 
 *     Array of ~Zkey.t~, where each element is a a key associated with the
 *     the powers of $x,y,z$.
 * 
 *     #+begin_example
 *   Angular_momentum.( zkey_array Doublet (P,S) ) ->
 *     [| {Zkey.left = 0; right = 1125899906842624} ;
 *        {Zkey.left = 0; right = 1099511627776}    ;
 *        {Zkey.left = 0; right = 1073741824}       |]
 *   =
 * 
 *   let s,x,y,z =
 *       Powers.( of_int_tuple (0,0,0),
 *                of_int_tuple (1,0,0),
 *                of_int_tuple (0,1,0),
 *                of_int_tuple (0,0,1) )
 *   in
 *   Array.map (fun (a,b) -> {!Zkey.of_powers_six} a b)
 *       [| (x,s) ; (y,s) ; (z,s) |]
 * 
 *     #+end_example *)


(* [[file:../angular_momentum.org::*~zkey_array~][~zkey_array~:1]] *)
val zkey_array : kind -> Zkey.t array
(* ~zkey_array~:1 ends here *)

(* Arithmetic *)


(* [[file:../angular_momentum.org::*Arithmetic][Arithmetic:1]] *)
val ( + ) : t -> t -> t
val ( - ) : t -> t -> t
(* Arithmetic:1 ends here *)

(* Printers
 * 
 *    Printers can print as a string (~pp_string~) or as an integer (~pp_int~). *)


(* [[file:../angular_momentum.org::*Printers][Printers:1]] *)
val pp_string : Format.formatter -> t -> unit
val pp_int : Format.formatter -> t -> unit
(* Printers:1 ends here *)