(* Type *)


(* [[file:~/QCaml/gaussian/atomic_shell.org::*Type][Type:1]] *)
type t

open Common
(* Type:1 ends here *)

(* Access *)


(* [[file:~/QCaml/gaussian/atomic_shell.org::*Access][Access:1]] *)
val index : t -> int
(** Index in the basis set, represented as an array of contracted shells. *)

val center : t -> Coordinate.t
(** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %}. *)

val ang_mom : t -> Angular_momentum.t
(** Total angular momentum : {% $l = n_x + n_y + n_z$ %}. *)

val size : t -> int
(** Number of contracted functions, {% $n$ %} in the definition. *)

val contracted_shells: t -> Contracted_shell.t array
(** Array of contracted gaussians *)

val exponents : t -> float array array
(** Array of exponents {% $\alpha_{ij}$ %}. The first index is the index of
    the contracted function, and the second index is the index of the primitive.
*)

val coefficients : t -> float array array
(** Array of contraction coefficients {% $d_{ij}$ %}. The first index is the index of
    the contracted function, and the second index is the index of the primitive.
*)

val normalizations : t -> float array array
(** Normalization coefficients {% $\mathcal{N}_{ij}$ %}. The first index is the index of
    the contracted function, and the second index is the index of the primitive.
*)

val norm_scales : t -> float array
(** Scaling factors {% $f(n_x,n_y,n_z)$ %}, given in the same order as
    [Angular_momentum.zkey_array ang_mom]. *)

val size_of_shell : t -> int
(** Number of contracted functions in the shell: length of {!norm_coef_scale}. *)
(* Access:1 ends here *)

(* Creation *)


(* [[file:~/QCaml/gaussian/atomic_shell.org::*Creation][Creation:1]] *)
val make : ?index:int -> Contracted_shell.t array -> t 
(** Creates a contracted shell from a list of coefficients and primitives.  *)

val with_index  : t -> int -> t
(** Returns a copy of the contracted shell with a modified index. *)
(* Creation:1 ends here *)

(* Printers *)


(* [[file:~/QCaml/gaussian/atomic_shell.org::*Printers][Printers:1]] *)
val pp : Format.formatter -> t -> unit
(* Printers:1 ends here *)