mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:03:37 +01:00
243 lines
7.2 KiB
OCaml
243 lines
7.2 KiB
OCaml
(* =~=~ *)
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(* Init *)
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(* =~=~ *)
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open Qptypes;;
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open Qputils;;
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open Sexplib.Std;;
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module Cipsi_deb : sig
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(* Generate type *)
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type t =
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{
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pert_2rdm : bool;
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save_wf_after_selection : bool;
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seniority_max : int;
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excitation_ref : int;
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excitation_max : int;
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excitation_alpha_max : int;
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excitation_beta_max : int;
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} [@@deriving sexp]
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;;
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val read : unit -> t option
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val write : t-> unit
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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 option
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end = struct
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(* Generate type *)
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type t =
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{
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pert_2rdm : bool;
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save_wf_after_selection : bool;
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seniority_max : int;
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excitation_ref : int;
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excitation_max : int;
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excitation_alpha_max : int;
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excitation_beta_max : int;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "cipsi_deb";;
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(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
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(* Generate Special Function *)
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(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
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(* Read snippet for excitation_alpha_max *)
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let read_excitation_alpha_max () =
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if not (Ezfio.has_cipsi_deb_excitation_alpha_max ()) then
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get_default "excitation_alpha_max"
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|> int_of_string
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|> Ezfio.set_cipsi_deb_excitation_alpha_max
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;
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Ezfio.get_cipsi_deb_excitation_alpha_max ()
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;;
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(* Write snippet for excitation_alpha_max *)
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let write_excitation_alpha_max =
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Ezfio.set_cipsi_deb_excitation_alpha_max
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;;
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(* Read snippet for excitation_beta_max *)
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let read_excitation_beta_max () =
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if not (Ezfio.has_cipsi_deb_excitation_beta_max ()) then
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get_default "excitation_beta_max"
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|> int_of_string
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|> Ezfio.set_cipsi_deb_excitation_beta_max
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;
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Ezfio.get_cipsi_deb_excitation_beta_max ()
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;;
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(* Write snippet for excitation_beta_max *)
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let write_excitation_beta_max =
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Ezfio.set_cipsi_deb_excitation_beta_max
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;;
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(* Read snippet for excitation_max *)
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let read_excitation_max () =
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if not (Ezfio.has_cipsi_deb_excitation_max ()) then
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get_default "excitation_max"
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|> int_of_string
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|> Ezfio.set_cipsi_deb_excitation_max
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;
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Ezfio.get_cipsi_deb_excitation_max ()
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;;
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(* Write snippet for excitation_max *)
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let write_excitation_max =
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Ezfio.set_cipsi_deb_excitation_max
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;;
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(* Read snippet for excitation_ref *)
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let read_excitation_ref () =
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if not (Ezfio.has_cipsi_deb_excitation_ref ()) then
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get_default "excitation_ref"
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|> int_of_string
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|> Ezfio.set_cipsi_deb_excitation_ref
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;
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Ezfio.get_cipsi_deb_excitation_ref ()
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;;
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(* Write snippet for excitation_ref *)
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let write_excitation_ref =
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Ezfio.set_cipsi_deb_excitation_ref
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;;
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(* Read snippet for pert_2rdm *)
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let read_pert_2rdm () =
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if not (Ezfio.has_cipsi_deb_pert_2rdm ()) then
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get_default "pert_2rdm"
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|> bool_of_string
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|> Ezfio.set_cipsi_deb_pert_2rdm
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;
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Ezfio.get_cipsi_deb_pert_2rdm ()
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;;
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(* Write snippet for pert_2rdm *)
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let write_pert_2rdm =
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Ezfio.set_cipsi_deb_pert_2rdm
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;;
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(* Read snippet for save_wf_after_selection *)
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let read_save_wf_after_selection () =
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if not (Ezfio.has_cipsi_deb_save_wf_after_selection ()) then
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get_default "save_wf_after_selection"
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|> bool_of_string
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|> Ezfio.set_cipsi_deb_save_wf_after_selection
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;
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Ezfio.get_cipsi_deb_save_wf_after_selection ()
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;;
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(* Write snippet for save_wf_after_selection *)
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let write_save_wf_after_selection =
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Ezfio.set_cipsi_deb_save_wf_after_selection
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;;
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(* Read snippet for seniority_max *)
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let read_seniority_max () =
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if not (Ezfio.has_cipsi_deb_seniority_max ()) then
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get_default "seniority_max"
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|> int_of_string
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|> Ezfio.set_cipsi_deb_seniority_max
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;
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Ezfio.get_cipsi_deb_seniority_max ()
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;;
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(* Write snippet for seniority_max *)
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let write_seniority_max =
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Ezfio.set_cipsi_deb_seniority_max
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;;
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(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
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(* Generate Global Function *)
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(* =~=~=~=~=~=~=~=~=~=~=~=~ *)
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(* Read all *)
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let read() =
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Some
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{
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pert_2rdm = read_pert_2rdm ();
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save_wf_after_selection = read_save_wf_after_selection ();
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seniority_max = read_seniority_max ();
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excitation_ref = read_excitation_ref ();
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excitation_max = read_excitation_max ();
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excitation_alpha_max = read_excitation_alpha_max ();
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excitation_beta_max = read_excitation_beta_max ();
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}
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;;
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(* Write all *)
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let write{
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pert_2rdm;
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save_wf_after_selection;
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seniority_max;
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excitation_ref;
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excitation_max;
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excitation_alpha_max;
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excitation_beta_max;
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} =
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write_pert_2rdm pert_2rdm;
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write_save_wf_after_selection save_wf_after_selection;
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write_seniority_max seniority_max;
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write_excitation_ref excitation_ref;
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write_excitation_max excitation_max;
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write_excitation_alpha_max excitation_alpha_max;
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write_excitation_beta_max excitation_beta_max;
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;;
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(* to_string*)
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let to_string b =
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Printf.sprintf "
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pert_2rdm = %s
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save_wf_after_selection = %s
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seniority_max = %s
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excitation_ref = %s
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excitation_max = %s
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excitation_alpha_max = %s
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excitation_beta_max = %s
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"
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(string_of_bool b.pert_2rdm)
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(string_of_bool b.save_wf_after_selection)
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(string_of_int b.seniority_max)
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(string_of_int b.excitation_ref)
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(string_of_int b.excitation_max)
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(string_of_int b.excitation_alpha_max)
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(string_of_int b.excitation_beta_max)
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;;
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(* to_rst*)
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let to_rst b =
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Printf.sprintf "
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If true, computes the one- and two-body rdms with perturbation theory ::
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pert_2rdm = %s
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If true, saves the wave function after the selection, before the diagonalization ::
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save_wf_after_selection = %s
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Maximum number of allowed open shells. Using -1 selects all determinants ::
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seniority_max = %s
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1: Hartree-Fock determinant, 2:All determinants of the dominant configuration ::
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excitation_ref = %s
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Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants ::
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excitation_max = %s
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Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants ::
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excitation_alpha_max = %s
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Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants ::
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excitation_beta_max = %s
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"
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(string_of_bool b.pert_2rdm)
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(string_of_bool b.save_wf_after_selection)
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(string_of_int b.seniority_max)
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(string_of_int b.excitation_ref)
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(string_of_int b.excitation_max)
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(string_of_int b.excitation_alpha_max)
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(string_of_int b.excitation_beta_max)
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|> Rst_string.of_string
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;;
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include Generic_input_of_rst;;
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let of_rst = of_rst t_of_sexp;;
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end |