mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-21 20:52:18 +02:00
117 lines
2.5 KiB
OCaml
117 lines
2.5 KiB
OCaml
open Qptypes;;
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open Qputils;;
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open Core.Std;;
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module Cisd_sc2 : sig
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type t =
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{ n_det_max_cisd_sc2 : Det_number_max.t;
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pt2_max : PT2_energy.t;
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do_pt2_end : bool;
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} with sexp
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;;
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val read : unit -> t
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val to_string : t -> string
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val to_rst : t -> Rst_string.t
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val of_rst : Rst_string.t -> t
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end = struct
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type t =
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{ n_det_max_cisd_sc2 : Det_number_max.t;
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pt2_max : PT2_energy.t;
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do_pt2_end : bool;
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} with sexp
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;;
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let get_default = Qpackage.get_ezfio_default "cisd_sc2_selected";;
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let read_n_det_max_cisd_sc2 () =
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if not (Ezfio.has_cisd_sc2_selected_n_det_max_cisd_sc2 ()) then
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get_default "n_det_max_cisd_sc2"
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|> Int.of_string
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|> Ezfio.set_cisd_sc2_selected_n_det_max_cisd_sc2
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;
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Ezfio.get_cisd_sc2_selected_n_det_max_cisd_sc2 ()
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|> Det_number_max.of_int
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;;
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let read_pt2_max () =
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if not (Ezfio.has_cisd_sc2_selected_pt2_max ()) then
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get_default "pt2_max"
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|> Float.of_string
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|> Ezfio.set_cisd_sc2_selected_pt2_max
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;
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Ezfio.get_cisd_sc2_selected_pt2_max ()
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|> PT2_energy.of_float
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;;
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let read_do_pt2_end () =
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if not (Ezfio.has_cisd_sc2_selected_do_pt2_end ()) then
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get_default "do_pt2_end"
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|> Bool.of_string
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|> Ezfio.set_cisd_sc2_selected_do_pt2_end
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;
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Ezfio.get_cisd_sc2_selected_do_pt2_end ()
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;;
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let read () =
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{ n_det_max_cisd_sc2 = read_n_det_max_cisd_sc2 ();
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pt2_max = read_pt2_max ();
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do_pt2_end = read_do_pt2_end ();
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}
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;;
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let to_string b =
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Printf.sprintf "
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n_det_max_cisd_sc2 = %s
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pt2_max = %s
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do_pt2_end = %s
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"
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(Det_number_max.to_string b.n_det_max_cisd_sc2)
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(PT2_energy.to_string b.pt2_max)
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(Bool.to_string b.do_pt2_end)
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;;
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let to_rst b =
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Printf.sprintf "
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Stop when the `n_det` > `n_det_max_cisd_sc2` ::
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n_det_max_cisd_sc2 = %s
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Stop when -E(PT2) < `pt2_max` ::
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pt2_max = %s
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Compute E(PT2) at the end ::
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do_pt2_end = %s
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"
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(Det_number_max.to_string b.n_det_max_cisd_sc2)
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(PT2_energy.to_string b.pt2_max)
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(Bool.to_string b.do_pt2_end)
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|> Rst_string.of_string
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;;
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let of_rst s =
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let s = Rst_string.to_string s
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|> String.split ~on:'\n'
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|> List.filter ~f:(fun line ->
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String.contains line '=')
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|> List.map ~f:(fun line ->
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"("^(
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String.tr line ~target:'=' ~replacement:' '
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)^")" )
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|> String.concat
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in
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Sexp.of_string ("("^s^")")
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|> t_of_sexp
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;;
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end
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