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90 lines
1.9 KiB
OCaml
90 lines
1.9 KiB
OCaml
(** Azimuthal quantum number, repsesented 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 Angular_momentum_error of string
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(** An exception is raised when the ~Angular_momentum.t~ element can't
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be created. *)
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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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(** Type ~kind~ is used to build shells, shell doublets, triplets or
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quartets, use in the two-electron operators. *)
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(** Conversions *)
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val of_char : char -> t
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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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Angular_momentum.of_char 'p';;
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- : Angular_momentum.t = P
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*)
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val to_char : t -> char
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(** Converts the angular momentum into a char
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Angular_momentum.(to_char P);;
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- : char = 'P'
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*)
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val to_int : t -> int
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(** Returns the $l_{max}$ value of the shell
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Angular_momentum.(to_int D);;
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- : int = 2
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*)
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val of_int : int -> t
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(** Returns a shell given an $l$ value
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Angular_momentum.of_int 2;;
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- : Angular_momentum.t = D
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*)
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val to_string : t -> string
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(** Converts the angular momentum into a string
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Angular_momentum.(to_string D);;
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- : string = "D"
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*)
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(** Shell functions *)
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val n_functions : t -> int
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(** Returns the number of cartesian functions in a shell. *)
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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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(** Arithmetic *)
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val ( + ) : t -> t -> t
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(**
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Angular_momentum.(D + P);;
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- : Angular_momentum.t = F
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*)
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val ( - ) : t -> t -> t
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(**
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Angular_momentum.(F - P);;
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- : Angular_momentum.t = D
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*)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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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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