mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-06-19 19:52:06 +02:00
23 lines
553 B
OCaml
23 lines
553 B
OCaml
type t = private
|
|
{
|
|
(** Number of contracted Gaussians *)
|
|
size : int;
|
|
|
|
(** Array of contracted shells *)
|
|
contracted_shells : Contracted_shell.t array;
|
|
}
|
|
|
|
|
|
(** Returns an array of the basis set per atom *)
|
|
val of_nuclei_and_general_basis : Nuclei.t -> General_basis.t list -> t
|
|
|
|
|
|
(** Pretty prints the basis set in a string *)
|
|
val to_string : t -> string
|
|
|
|
|
|
(** Create a basis using the coordinates of Nuclei and a the filename of
|
|
the general basis set *)
|
|
val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> filename:string -> t
|
|
|