mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-15 18:43:40 +01:00
27 lines
614 B
OCaml
27 lines
614 B
OCaml
type t = private {
|
|
expo : float array;
|
|
coef : float array;
|
|
center : Coordinate.t;
|
|
totAngMom : AngularMomentum.t;
|
|
size : int;
|
|
norm_coef : float array;
|
|
norm_coef_scale : float array;
|
|
index : int;
|
|
powers : Zkey.t array;
|
|
}
|
|
|
|
|
|
|
|
(** 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:AngularMomentum.t -> t
|
|
|
|
(** Returns a copy of the contracted shell with a modified index *)
|
|
val with_index : t -> int -> t
|