mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 23:23:51 +01:00
21 lines
682 B
OCaml
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
|