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143 lines
3.3 KiB
OCaml
143 lines
3.3 KiB
OCaml
(* Type
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*
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* #+NAME: types *)
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(* [[file:../angular_momentum.org::types][types]] *)
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type t =
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| S | P | D | F | G | H | I | J | K | L | M | N | O
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| Int of int
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exception Angular_momentum_error of string
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type kind =
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Singlet of t
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| Doublet of (t * t)
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| Triplet of (t * t * t)
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| Quartet of (t * t * t * t)
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(* types ends here *)
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(* ~of_char~
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*
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* Returns an ~Angular_momentum.t~ when a shell is given as a character
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* (case insensitive):
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*
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* #+begin_example
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* Angular_momentum.of_char 'p' -> Angular_momentum.P
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* #+end_example *)
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(* [[file:../angular_momentum.org::*~of_char~][~of_char~:1]] *)
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val of_char : char -> t
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(* ~of_char~:1 ends here *)
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(* ~to_string~
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*
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* Converts the angular momentum into a string:
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*
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* #+begin_example
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* Angular_momentum.(to_string D) -> "D"
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* #+end_example *)
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(* [[file:../angular_momentum.org::*~to_string~][~to_string~:1]] *)
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val to_string : t -> string
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(* ~to_string~:1 ends here *)
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(* ~to_char~
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*
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* Converts the angular momentum into a char:
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*
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* #+begin_example
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* Angular_momentum.(to_char D) -> 'D'
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* #+end_example *)
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(* [[file:../angular_momentum.org::*~to_char~][~to_char~:1]] *)
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val to_char : t -> char
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(* ~to_char~:1 ends here *)
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(* ~to_int~
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*
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* Returns the $l_{max}$ value of the shell:
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*
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* #+begin_example
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* Angular_momentum.(to_char D) -> 2
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* #+end_example *)
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(* [[file:../angular_momentum.org::*~to_int~][~to_int~:1]] *)
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val to_int : t -> int
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(* ~to_int~:1 ends here *)
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(* ~of_int~
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*
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* Returns a shell given an $l$ value.
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*
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* #+begin_example
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* Angular_momentum.of_int 3 -> Angular_momentum.F
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* #+end_example *)
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(* [[file:../angular_momentum.org::*~of_int~][~of_int~:1]] *)
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val of_int : int -> t
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(* ~of_int~:1 ends here *)
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(* ~n_functions~
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*
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* Returns the number of cartesian functions in a shell.
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*
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* #+begin_example
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* Angular_momentum.n_functions D -> 6
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* #+end_example *)
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(* [[file:../angular_momentum.org::*~n_functions~][~n_functions~:1]] *)
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val n_functions : t -> int
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(* ~n_functions~:1 ends here *)
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(* ~zkey_array~
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*
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* Array of ~Zkey.t~, where each element is a a key associated with the
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* the powers of $x,y,z$.
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*
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* #+begin_example
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* Angular_momentum.( zkey_array Doublet (P,S) ) ->
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* [| {Zkey.left = 0; right = 1125899906842624} ;
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* {Zkey.left = 0; right = 1099511627776} ;
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* {Zkey.left = 0; right = 1073741824} |]
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* =
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*
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* let s,x,y,z =
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* Powers.( of_int_tuple (0,0,0),
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* of_int_tuple (1,0,0),
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* of_int_tuple (0,1,0),
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* of_int_tuple (0,0,1) )
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* in
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* Array.map (fun (a,b) -> {!Zkey.of_powers_six} a b)
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* [| (x,s) ; (y,s) ; (z,s) |]
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*
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* #+end_example *)
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(* [[file:../angular_momentum.org::*~zkey_array~][~zkey_array~:1]] *)
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val zkey_array : kind -> Zkey.t array
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(* ~zkey_array~:1 ends here *)
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(* Arithmetic *)
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(* [[file:../angular_momentum.org::*Arithmetic][Arithmetic:1]] *)
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val ( + ) : t -> t -> t
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val ( - ) : t -> t -> t
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(* Arithmetic:1 ends here *)
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(* Printers
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*
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* Printers can print as a string (~pp_string~) or as an integer (~pp_int~). *)
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(* [[file:../angular_momentum.org::*Printers][Printers:1]] *)
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val pp_string : Format.formatter -> t -> unit
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val pp_int : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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