open Qptypes;; open Qputils;; open Core.Std;; module Cisd_sc2 : sig type t = { n_det_max_cisd_sc2 : 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_cisd_sc2 : Det_number_max.t; pt2_max : PT2_energy.t; do_pt2_end : bool; } with sexp ;; let get_default = Qpackage.get_ezfio_default "cisd_sc2_selected";; let read_n_det_max_cisd_sc2 () = if not (Ezfio.has_cisd_sc2_selected_n_det_max_cisd_sc2 ()) then get_default "n_det_max_cisd_sc2" |> Int.of_string |> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2 ; Ezfio.get_cisd_sc2_selected_n_det_max_cisd_sc2 () |> Det_number_max.of_int ;; let read_pt2_max () = if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then get_default "pt2_max" |> Float.of_string |> Ezfio.set_cisd_sc2_selected_pt2_max ; Ezfio.get_cisd_sc2_selected_pt2_max () |> PT2_energy.of_float ;; let read_do_pt2_end () = if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then get_default "do_pt2_end" |> Bool.of_string |> Ezfio.set_cisd_sc2_selected_do_pt2_end ; Ezfio.get_cisd_sc2_selected_do_pt2_end () ;; let read () = { n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 (); pt2_max = read_pt2_max (); do_pt2_end = read_do_pt2_end (); } ;; let to_string b = Printf.sprintf " n_det_max_cisd_sc2 = %s pt2_max = %s do_pt2_end = %s " (Det_number_max.to_string b.n_det_max_cisd_sc2) (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_cisd_sc2` :: n_det_max_cisd_sc2 = %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_cisd_sc2) (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