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qp2/ocaml/Basis.mli
2019-01-25 11:39:31 +01:00

21 lines
682 B
OCaml

open Qptypes;;
type t = (Gto.t * Nucl_number.t) list
(** Read all the basis functions of an element and set the number of the
* atom *)
val read : in_channel -> Nucl_number.t -> (Gto.t * Nucl_number.t) list
(** Find an element in the basis set file *)
val find : in_channel -> Element.t -> Element.t
(** Read the basis of an element from the file *)
val read_element :
in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
(** Convert the basis to a string *)
val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string
(** Convert the basis to an MD5 hash *)
val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t