mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
73 lines
1.6 KiB
OCaml
73 lines
1.6 KiB
OCaml
open Qptypes;;
|
|
open Qputils;;
|
|
open Core.Std;;
|
|
|
|
module Full_ci : sig
|
|
type t =
|
|
{ n_det_max_fci : Det_number.t;
|
|
pt2_max : PT2_energy.t;
|
|
do_pt2_end : bool;
|
|
} with sexp
|
|
;;
|
|
val read : unit -> t
|
|
val to_string : t -> string
|
|
end = struct
|
|
type t =
|
|
{ n_det_max_fci : Det_number.t;
|
|
pt2_max : PT2_energy.t;
|
|
do_pt2_end : bool;
|
|
} with sexp
|
|
;;
|
|
|
|
let get_default = Qpackage.get_ezfio_default "full_ci";;
|
|
|
|
let read_n_det_max_fci () =
|
|
if not (Ezfio.has_full_ci_n_det_max_fci ()) then
|
|
get_default "n_det_max_fci"
|
|
|> Int.of_string
|
|
|> Ezfio.set_full_ci_n_det_max_fci
|
|
;
|
|
Ezfio.get_full_ci_n_det_max_fci ()
|
|
|> Det_number.of_int
|
|
;;
|
|
|
|
let read_pt2_max () =
|
|
if not (Ezfio.has_full_ci_pt2_max ()) then
|
|
get_default "pt2_max"
|
|
|> Float.of_string
|
|
|> Ezfio.set_full_ci_pt2_max
|
|
;
|
|
Ezfio.get_full_ci_pt2_max ()
|
|
|> PT2_energy.of_float
|
|
;;
|
|
|
|
let read_do_pt2_end () =
|
|
if not (Ezfio.has_full_ci_do_pt2_end ()) then
|
|
get_default "do_pt2_end"
|
|
|> Bool.of_string
|
|
|> Ezfio.set_full_ci_do_pt2_end
|
|
;
|
|
Ezfio.get_full_ci_do_pt2_end ()
|
|
;;
|
|
|
|
|
|
let read () =
|
|
{ n_det_max_fci = read_n_det_max_fci ();
|
|
pt2_max = read_pt2_max ();
|
|
do_pt2_end = read_do_pt2_end ();
|
|
}
|
|
;;
|
|
|
|
let to_string b =
|
|
Printf.sprintf "
|
|
n_det_max_fci = %s
|
|
pt2_max = %s
|
|
do_pt2_end = %s
|
|
"
|
|
(Det_number.to_string b.n_det_max_fci)
|
|
(PT2_energy.to_string b.pt2_max)
|
|
(Bool.to_string b.do_pt2_end)
|
|
end
|
|
|
|
|