mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
114 lines
2.3 KiB
OCaml
114 lines
2.3 KiB
OCaml
open Qptypes;;
|
|
open Qputils;;
|
|
open Core.Std;;
|
|
|
|
module Full_ci : sig
|
|
type t =
|
|
{ n_det_max_fci : Det_number_max.t;
|
|
pt2_max : PT2_energy.t;
|
|
do_pt2_end : bool;
|
|
} with sexp
|
|
;;
|
|
val read : unit -> t
|
|
val to_string : t -> string
|
|
val to_rst : t -> Rst_string.t
|
|
val of_rst : Rst_string.t -> t
|
|
end = struct
|
|
type t =
|
|
{ n_det_max_fci : Det_number_max.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_max.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_max.to_string b.n_det_max_fci)
|
|
(PT2_energy.to_string b.pt2_max)
|
|
(Bool.to_string b.do_pt2_end)
|
|
;;
|
|
|
|
let to_rst b =
|
|
Printf.sprintf "
|
|
Stop when the `n_det` > `n_det_max_fci` ::
|
|
|
|
n_det_max_fci = %s
|
|
|
|
Stop when -E(PT2) < `pt2_max` ::
|
|
|
|
pt2_max = %s
|
|
|
|
Compute E(PT2) at the end ::
|
|
|
|
do_pt2_end = %s
|
|
|
|
"
|
|
(Det_number_max.to_string b.n_det_max_fci)
|
|
(PT2_energy.to_string b.pt2_max)
|
|
(Bool.to_string b.do_pt2_end)
|
|
|> Rst_string.of_string
|
|
;;
|
|
|
|
let of_rst s =
|
|
let s = Rst_string.to_string s
|
|
|> String.split ~on:'\n'
|
|
|> List.filter ~f:(fun line ->
|
|
String.contains line '=')
|
|
|> List.map ~f:(fun line ->
|
|
"("^(
|
|
String.tr line ~target:'=' ~replacement:' '
|
|
)^")" )
|
|
|> String.concat
|
|
in
|
|
Sexp.of_string ("("^s^")")
|
|
|> t_of_sexp
|
|
;;
|
|
|
|
|
|
end
|
|
|
|
|