mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 03:53:29 +01:00
87 lines
1.7 KiB
OCaml
87 lines
1.7 KiB
OCaml
|
(* =~=~ *)
|
||
|
(* Init *)
|
||
|
(* =~=~ *)
|
||
|
|
||
|
open Qptypes;;
|
||
|
open Qputils;;
|
||
|
open Sexplib.Std;;
|
||
|
|
||
|
module Bi_ortho_mos : sig
|
||
|
(* Generate type *)
|
||
|
type t =
|
||
|
{
|
||
|
bi_ortho : bool;
|
||
|
} [@@deriving sexp]
|
||
|
;;
|
||
|
val read : unit -> t option
|
||
|
val write : t-> unit
|
||
|
val to_string : t -> string
|
||
|
val to_rst : t -> Rst_string.t
|
||
|
val of_rst : Rst_string.t -> t option
|
||
|
end = struct
|
||
|
(* Generate type *)
|
||
|
type t =
|
||
|
{
|
||
|
bi_ortho : bool;
|
||
|
} [@@deriving sexp]
|
||
|
;;
|
||
|
|
||
|
let get_default = Qpackage.get_ezfio_default "bi_ortho_mos";;
|
||
|
|
||
|
(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
|
||
|
(* Generate Special Function *)
|
||
|
(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
|
||
|
|
||
|
(* Read snippet for bi_ortho *)
|
||
|
let read_bi_ortho () =
|
||
|
if not (Ezfio.has_bi_ortho_mos_bi_ortho ()) then
|
||
|
get_default "bi_ortho"
|
||
|
|> bool_of_string
|
||
|
|> Ezfio.set_bi_ortho_mos_bi_ortho
|
||
|
;
|
||
|
Ezfio.get_bi_ortho_mos_bi_ortho ()
|
||
|
;;
|
||
|
(* Write snippet for bi_ortho *)
|
||
|
let write_bi_ortho =
|
||
|
Ezfio.set_bi_ortho_mos_bi_ortho
|
||
|
;;
|
||
|
|
||
|
(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
|
||
|
(* Generate Global Function *)
|
||
|
(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
|
||
|
|
||
|
(* Read all *)
|
||
|
let read() =
|
||
|
Some
|
||
|
{
|
||
|
bi_ortho = read_bi_ortho ();
|
||
|
}
|
||
|
;;
|
||
|
(* Write all *)
|
||
|
let write{
|
||
|
bi_ortho;
|
||
|
} =
|
||
|
write_bi_ortho bi_ortho;
|
||
|
;;
|
||
|
(* to_string*)
|
||
|
let to_string b =
|
||
|
Printf.sprintf "
|
||
|
bi_ortho = %s
|
||
|
"
|
||
|
(string_of_bool b.bi_ortho)
|
||
|
;;
|
||
|
(* to_rst*)
|
||
|
let to_rst b =
|
||
|
Printf.sprintf "
|
||
|
If |true|, the MO basis is assumed to be bi-orthonormal ::
|
||
|
|
||
|
bi_ortho = %s
|
||
|
|
||
|
"
|
||
|
(string_of_bool b.bi_ortho)
|
||
|
|> Rst_string.of_string
|
||
|
;;
|
||
|
include Generic_input_of_rst;;
|
||
|
let of_rst = of_rst t_of_sexp;;
|
||
|
|
||
|
end
|