QCaml/Basis/Basis.mli

type 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


(** Mutates the state of the file variable to Some f. Required for command-line
    interface.
*)
val set_file : string -> unit


(** Basis set file read and parsed. Requires the set_file function to have
    been called before.
*)
val general_basis :
  (Element.t * General_basis.general_contracted_shell array) list lazy_t


(** Global variable which sets the basis set of the current run.
    Lazy evaluated from the nuclear coordinates (Nuclei.nuclei) and
    the basis set file (general_basis). The set_file function has
    to be called before the basis is used.
*)
val basis : Contracted_shell.t array lazy_t