mirror of
https://github.com/LCPQ/quantum_package
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mend
This commit is contained in:
Thomas Applencourt
parent
d44ccfa274
commit
b35f836af1
@ -1,249 +0,0 @@
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(* =~=~ *)
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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 Core.Std;;
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module Determinants : sig
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(* Generate type *)
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type t =
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{
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n_det_max_jacobi : int;
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threshold_generators : Threshold.t;
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threshold_selectors : Threshold.t;
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n_states : States_number.t;
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s2_eig : bool;
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read_wf : bool;
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only_single_double_dm : bool;
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} with 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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n_det_max_jacobi : int;
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threshold_generators : Threshold.t;
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threshold_selectors : Threshold.t;
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n_states : States_number.t;
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s2_eig : bool;
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read_wf : bool;
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only_single_double_dm : bool;
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} with sexp
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;;
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let get_default = Qpackage.get_ezfio_default "determinants";;
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(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
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(* Generate Special Function *)
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(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
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(* Read snippet for n_det_max_jacobi *)
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let read_n_det_max_jacobi () =
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if not (Ezfio.has_determinants_n_det_max_jacobi ()) then
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get_default "n_det_max_jacobi"
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|> Int.of_string
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|> Ezfio.set_determinants_n_det_max_jacobi
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;
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Ezfio.get_determinants_n_det_max_jacobi ()
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;;
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(* Write snippet for n_det_max_jacobi *)
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let write_n_det_max_jacobi =
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Ezfio.set_determinants_n_det_max_jacobi
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;;
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(* Read snippet for n_states *)
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let read_n_states () =
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if not (Ezfio.has_determinants_n_states ()) then
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get_default "n_states"
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|> Int.of_string
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|> Ezfio.set_determinants_n_states
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;
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Ezfio.get_determinants_n_states ()
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|> States_number.of_int
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;;
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(* Write snippet for n_states *)
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let write_n_states var =
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States_number.to_int var
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|> Ezfio.set_determinants_n_states
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;;
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(* Read snippet for only_single_double_dm *)
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let read_only_single_double_dm () =
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if not (Ezfio.has_determinants_only_single_double_dm ()) then
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get_default "only_single_double_dm"
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|> Bool.of_string
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|> Ezfio.set_determinants_only_single_double_dm
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;
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Ezfio.get_determinants_only_single_double_dm ()
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;;
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(* Write snippet for only_single_double_dm *)
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let write_only_single_double_dm =
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Ezfio.set_determinants_only_single_double_dm
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;;
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(* Read snippet for read_wf *)
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let read_read_wf () =
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if not (Ezfio.has_determinants_read_wf ()) then
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get_default "read_wf"
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|> Bool.of_string
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|> Ezfio.set_determinants_read_wf
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;
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Ezfio.get_determinants_read_wf ()
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;;
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(* Write snippet for read_wf *)
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let write_read_wf =
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Ezfio.set_determinants_read_wf
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;;
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(* Read snippet for s2_eig *)
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let read_s2_eig () =
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if not (Ezfio.has_determinants_s2_eig ()) then
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get_default "s2_eig"
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|> Bool.of_string
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|> Ezfio.set_determinants_s2_eig
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;
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Ezfio.get_determinants_s2_eig ()
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;;
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(* Write snippet for s2_eig *)
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let write_s2_eig =
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Ezfio.set_determinants_s2_eig
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;;
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(* Read snippet for threshold_generators *)
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let read_threshold_generators () =
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if not (Ezfio.has_determinants_threshold_generators ()) then
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get_default "threshold_generators"
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|> Float.of_string
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|> Ezfio.set_determinants_threshold_generators
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;
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Ezfio.get_determinants_threshold_generators ()
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|> Threshold.of_float
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;;
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(* Write snippet for threshold_generators *)
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let write_threshold_generators var =
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Threshold.to_float var
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|> Ezfio.set_determinants_threshold_generators
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;;
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(* Read snippet for threshold_selectors *)
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let read_threshold_selectors () =
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if not (Ezfio.has_determinants_threshold_selectors ()) then
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get_default "threshold_selectors"
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|> Float.of_string
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|> Ezfio.set_determinants_threshold_selectors
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;
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Ezfio.get_determinants_threshold_selectors ()
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|> Threshold.of_float
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;;
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(* Write snippet for threshold_selectors *)
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let write_threshold_selectors var =
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Threshold.to_float var
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|> Ezfio.set_determinants_threshold_selectors
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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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n_det_max_jacobi = read_n_det_max_jacobi ();
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threshold_generators = read_threshold_generators ();
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threshold_selectors = read_threshold_selectors ();
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n_states = read_n_states ();
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s2_eig = read_s2_eig ();
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read_wf = read_read_wf ();
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only_single_double_dm = read_only_single_double_dm ();
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}
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;;
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(* Write all *)
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let write{
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n_det_max_jacobi;
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threshold_generators;
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threshold_selectors;
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n_states;
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s2_eig;
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read_wf;
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only_single_double_dm;
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} =
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write_n_det_max_jacobi n_det_max_jacobi;
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write_threshold_generators threshold_generators;
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write_threshold_selectors threshold_selectors;
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write_n_states n_states;
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write_s2_eig s2_eig;
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write_read_wf read_wf;
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write_only_single_double_dm only_single_double_dm;
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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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n_det_max_jacobi = %s
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threshold_generators = %s
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threshold_selectors = %s
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n_states = %s
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s2_eig = %s
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read_wf = %s
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only_single_double_dm = %s
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"
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(Int.to_string b.n_det_max_jacobi)
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(Threshold.to_string b.threshold_generators)
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(Threshold.to_string b.threshold_selectors)
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(States_number.to_string b.n_states)
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(Bool.to_string b.s2_eig)
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(Bool.to_string b.read_wf)
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(Bool.to_string b.only_single_double_dm)
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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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Maximum number of determinants diagonalized by Jacobi ::
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n_det_max_jacobi = %s
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Thresholds on generators (fraction of the norm) ::
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threshold_generators = %s
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Thresholds on selectors (fraction of the norm) ::
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threshold_selectors = %s
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Number of states to consider ::
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n_states = %s
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Force the wave function to be an eigenfunction of S^2 ::
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s2_eig = %s
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If true, read the wave function from the EZFIO file ::
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read_wf = %s
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If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements ::
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only_single_double_dm = %s
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"
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(Int.to_string b.n_det_max_jacobi)
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(Threshold.to_string b.threshold_generators)
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(Threshold.to_string b.threshold_selectors)
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(States_number.to_string b.n_states)
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(Bool.to_string b.s2_eig)
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(Bool.to_string b.read_wf)
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(Bool.to_string b.only_single_double_dm)
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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
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