QCaml/Basis/Contracted_shell.mli

type shell_contracted = private {
  expo      : float array;
  coef      : float array;
  center    : Coordinate.t;
  totAngMom : Angular_momentum.t;
  size      : int;
  norm_coef : float array;
  norm_coef_scale : float array;
  index    : int;
  powers   : Zkey.t array;
}

type t = shell_contracted


(** Pretty-printing of the contracted shell in a string *)
val to_string : t -> string

(** Creates a contracted shell *)
val make :
  index:int ->
  expo:float array ->
  coef:float array ->
  center:Coordinate.t -> totAngMom:Angular_momentum.t -> t

(** Returns a copy of the contracted shell with a modified index *)
val with_index  : t -> int -> t