mirror of https://gitlab.com/scemama/QCaml.git
22 lines
538 B
OCaml
22 lines
538 B
OCaml
type t
|
|
|
|
(** Number of contracted Gaussians *)
|
|
val size : t -> int
|
|
|
|
(** Array of contracted shells *)
|
|
val contracted_shells : t -> 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
|
|
|