mirror of https://gitlab.com/scemama/QCaml.git
116 lines
1.9 KiB
OCaml
116 lines
1.9 KiB
OCaml
(** Azimuthal quantum number, represented as {% $s,p,d,\dots$ %} *)
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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 AngularMomentumError of string
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(** Raised when the {!AngularMomentum.t} element can't be created.
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*)
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val of_char : char -> t
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(** Returns an {!AngularMomentum.t} when a shell is given as a character (case
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insensitive).
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Example:
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{[
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AngularMomentum.of_char 'p' -> AngularMomentum.P
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]}
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*)
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val to_string : t -> string
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(**
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{[
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AngularMomentum.(to_string D) -> "D"
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]}
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*)
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val to_char : t -> char
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(**
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{[
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AngularMomentum.(to_char D) -> 'D'
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]}
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*)
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val to_int : t -> int
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(**
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Returns the l{_max} value of the shell.
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Example:
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{[
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AngularMomentum.to_int D -> 2
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]}
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*)
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val of_int : int -> t
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(**
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Opposite of {!of_int}.
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Example:
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{[
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AngularMomentum.of_int 3 -> AngularMomentum.F
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]}
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*)
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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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val n_functions : t -> int
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(** Number of cartesian functions in shell.
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Example:
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{[
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AngularMomentum.n_functions D -> 6
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]}
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*)
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val zkey_array : kind -> Zkey.t array
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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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Example:
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{[
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AngularMomentum.( 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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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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*)
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val ( + ) : t -> t -> t
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val ( - ) : t -> t -> t
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(** {2 Printers} *)
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val pp_string : Format.formatter -> t -> unit
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(** Prints as a string S, P, D, ... *)
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val pp_int : Format.formatter -> t -> unit
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(** Prints as an integer 0, 1, 2, ... *)
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