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QCaml/Utils/AngularMomentum.mli
2018-02-24 23:57:38 +01:00

88 lines
1.7 KiB
OCaml

(** Azimuthal quantum number, represented as s,p,d,... *)
type t = S | P | D | F | G | H | I | J | K | L | M | N | O
exception AngularMomentumError of string
(** Raised when the {!AngularMomentum.t} element can't be created.
*)
val of_char : char -> t
(** Returns an {!AngularMomentum.t} when a shell is given as a character (case
insensitive).
Example:
[AngularMomentum.of_char 'p' -> AngularMomentum.P]
*)
val to_string : t -> string
(**
[AngularMomentum.(to_string D) -> "D"]
*)
val to_char : t -> char
(**
[AngularMomentum.(to_char D) -> 'D']
*)
val to_int : t -> int
(**
Returns the l{_max} value of the shell.
Example:
[AngularMomentum.of_int 3 -> AngularMomentum.F]
*)
val of_int : int -> t
(**
Opposite of {!of_int}.
Example:
[AngularMomentum.of_int 3 -> AngularMomentum.F]
*)
type kind =
Singlet of t
| Doublet of (t * t)
| Triplet of (t * t * t)
| Quartet of (t * t * t * t)
val n_functions : t -> int
(** Number of cartesian functions in shell.
Example:
[AngularMomentum.n_functions D -> 6]
*)
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.
Example:
{[
AngularMomentum.( 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) |]
]}
*)