mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 10:33:50 +01:00
351 lines
10 KiB
OCaml
351 lines
10 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 Tc_h_clean : sig
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(* Generate type *)
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type t =
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{
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read_rl_eigv : bool;
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comp_left_eigv : bool;
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three_body_h_tc : bool;
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pure_three_body_h_tc : bool;
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double_normal_ord : bool;
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core_tc_op : bool;
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full_tc_h_solver : bool;
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thresh_it_dav : Threshold.t;
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max_it_dav : int;
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thresh_psi_r : Threshold.t;
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thresh_psi_r_norm : bool;
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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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read_rl_eigv : bool;
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comp_left_eigv : bool;
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three_body_h_tc : bool;
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pure_three_body_h_tc : bool;
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double_normal_ord : bool;
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core_tc_op : bool;
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full_tc_h_solver : bool;
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thresh_it_dav : Threshold.t;
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max_it_dav : int;
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thresh_psi_r : Threshold.t;
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thresh_psi_r_norm : bool;
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} [@@deriving sexp]
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;;
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let get_default = Qpackage.get_ezfio_default "tc_h_clean";;
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(* =~=~=~=~=~=~==~=~=~=~=~=~ *)
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(* Generate Special Function *)
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(* =~=~=~==~=~~=~=~=~=~=~=~=~ *)
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(* Read snippet for comp_left_eigv *)
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let read_comp_left_eigv () =
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if not (Ezfio.has_tc_h_clean_comp_left_eigv ()) then
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get_default "comp_left_eigv"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_comp_left_eigv
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;
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Ezfio.get_tc_h_clean_comp_left_eigv ()
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;;
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(* Write snippet for comp_left_eigv *)
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let write_comp_left_eigv =
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Ezfio.set_tc_h_clean_comp_left_eigv
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;;
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(* Read snippet for core_tc_op *)
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let read_core_tc_op () =
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if not (Ezfio.has_tc_h_clean_core_tc_op ()) then
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get_default "core_tc_op"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_core_tc_op
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;
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Ezfio.get_tc_h_clean_core_tc_op ()
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;;
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(* Write snippet for core_tc_op *)
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let write_core_tc_op =
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Ezfio.set_tc_h_clean_core_tc_op
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;;
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(* Read snippet for double_normal_ord *)
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let read_double_normal_ord () =
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if not (Ezfio.has_tc_h_clean_double_normal_ord ()) then
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get_default "double_normal_ord"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_double_normal_ord
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;
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Ezfio.get_tc_h_clean_double_normal_ord ()
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;;
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(* Write snippet for double_normal_ord *)
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let write_double_normal_ord =
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Ezfio.set_tc_h_clean_double_normal_ord
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;;
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(* Read snippet for full_tc_h_solver *)
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let read_full_tc_h_solver () =
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if not (Ezfio.has_tc_h_clean_full_tc_h_solver ()) then
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get_default "full_tc_h_solver"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_full_tc_h_solver
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;
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Ezfio.get_tc_h_clean_full_tc_h_solver ()
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;;
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(* Write snippet for full_tc_h_solver *)
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let write_full_tc_h_solver =
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Ezfio.set_tc_h_clean_full_tc_h_solver
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;;
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(* Read snippet for max_it_dav *)
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let read_max_it_dav () =
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if not (Ezfio.has_tc_h_clean_max_it_dav ()) then
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get_default "max_it_dav"
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|> int_of_string
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|> Ezfio.set_tc_h_clean_max_it_dav
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;
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Ezfio.get_tc_h_clean_max_it_dav ()
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;;
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(* Write snippet for max_it_dav *)
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let write_max_it_dav =
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Ezfio.set_tc_h_clean_max_it_dav
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;;
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(* Read snippet for pure_three_body_h_tc *)
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let read_pure_three_body_h_tc () =
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if not (Ezfio.has_tc_h_clean_pure_three_body_h_tc ()) then
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get_default "pure_three_body_h_tc"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_pure_three_body_h_tc
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;
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Ezfio.get_tc_h_clean_pure_three_body_h_tc ()
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;;
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(* Write snippet for pure_three_body_h_tc *)
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let write_pure_three_body_h_tc =
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Ezfio.set_tc_h_clean_pure_three_body_h_tc
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;;
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(* Read snippet for read_rl_eigv *)
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let read_read_rl_eigv () =
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if not (Ezfio.has_tc_h_clean_read_rl_eigv ()) then
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get_default "read_rl_eigv"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_read_rl_eigv
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;
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Ezfio.get_tc_h_clean_read_rl_eigv ()
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;;
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(* Write snippet for read_rl_eigv *)
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let write_read_rl_eigv =
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Ezfio.set_tc_h_clean_read_rl_eigv
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;;
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(* Read snippet for three_body_h_tc *)
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let read_three_body_h_tc () =
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if not (Ezfio.has_tc_h_clean_three_body_h_tc ()) then
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get_default "three_body_h_tc"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_three_body_h_tc
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;
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Ezfio.get_tc_h_clean_three_body_h_tc ()
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;;
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(* Write snippet for three_body_h_tc *)
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let write_three_body_h_tc =
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Ezfio.set_tc_h_clean_three_body_h_tc
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;;
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(* Read snippet for thresh_it_dav *)
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let read_thresh_it_dav () =
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if not (Ezfio.has_tc_h_clean_thresh_it_dav ()) then
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get_default "thresh_it_dav"
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|> float_of_string
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|> Ezfio.set_tc_h_clean_thresh_it_dav
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;
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Ezfio.get_tc_h_clean_thresh_it_dav ()
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|> Threshold.of_float
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;;
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(* Write snippet for thresh_it_dav *)
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let write_thresh_it_dav var =
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Threshold.to_float var
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|> Ezfio.set_tc_h_clean_thresh_it_dav
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;;
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(* Read snippet for thresh_psi_r *)
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let read_thresh_psi_r () =
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if not (Ezfio.has_tc_h_clean_thresh_psi_r ()) then
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get_default "thresh_psi_r"
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|> float_of_string
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|> Ezfio.set_tc_h_clean_thresh_psi_r
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;
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Ezfio.get_tc_h_clean_thresh_psi_r ()
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|> Threshold.of_float
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;;
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(* Write snippet for thresh_psi_r *)
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let write_thresh_psi_r var =
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Threshold.to_float var
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|> Ezfio.set_tc_h_clean_thresh_psi_r
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;;
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(* Read snippet for thresh_psi_r_norm *)
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let read_thresh_psi_r_norm () =
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if not (Ezfio.has_tc_h_clean_thresh_psi_r_norm ()) then
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get_default "thresh_psi_r_norm"
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|> bool_of_string
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|> Ezfio.set_tc_h_clean_thresh_psi_r_norm
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;
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Ezfio.get_tc_h_clean_thresh_psi_r_norm ()
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;;
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(* Write snippet for thresh_psi_r_norm *)
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let write_thresh_psi_r_norm =
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Ezfio.set_tc_h_clean_thresh_psi_r_norm
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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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read_rl_eigv = read_read_rl_eigv ();
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comp_left_eigv = read_comp_left_eigv ();
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three_body_h_tc = read_three_body_h_tc ();
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pure_three_body_h_tc = read_pure_three_body_h_tc ();
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double_normal_ord = read_double_normal_ord ();
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core_tc_op = read_core_tc_op ();
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full_tc_h_solver = read_full_tc_h_solver ();
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thresh_it_dav = read_thresh_it_dav ();
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max_it_dav = read_max_it_dav ();
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thresh_psi_r = read_thresh_psi_r ();
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thresh_psi_r_norm = read_thresh_psi_r_norm ();
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}
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;;
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(* Write all *)
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let write{
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read_rl_eigv;
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comp_left_eigv;
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three_body_h_tc;
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pure_three_body_h_tc;
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double_normal_ord;
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core_tc_op;
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full_tc_h_solver;
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thresh_it_dav;
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max_it_dav;
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thresh_psi_r;
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thresh_psi_r_norm;
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} =
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write_read_rl_eigv read_rl_eigv;
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write_comp_left_eigv comp_left_eigv;
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write_three_body_h_tc three_body_h_tc;
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write_pure_three_body_h_tc pure_three_body_h_tc;
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write_double_normal_ord double_normal_ord;
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write_core_tc_op core_tc_op;
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write_full_tc_h_solver full_tc_h_solver;
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write_thresh_it_dav thresh_it_dav;
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write_max_it_dav max_it_dav;
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write_thresh_psi_r thresh_psi_r;
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write_thresh_psi_r_norm thresh_psi_r_norm;
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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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read_rl_eigv = %s
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comp_left_eigv = %s
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three_body_h_tc = %s
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pure_three_body_h_tc = %s
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double_normal_ord = %s
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core_tc_op = %s
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full_tc_h_solver = %s
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thresh_it_dav = %s
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max_it_dav = %s
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thresh_psi_r = %s
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thresh_psi_r_norm = %s
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"
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(string_of_bool b.read_rl_eigv)
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(string_of_bool b.comp_left_eigv)
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(string_of_bool b.three_body_h_tc)
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(string_of_bool b.pure_three_body_h_tc)
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(string_of_bool b.double_normal_ord)
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(string_of_bool b.core_tc_op)
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(string_of_bool b.full_tc_h_solver)
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(Threshold.to_string b.thresh_it_dav)
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(string_of_int b.max_it_dav)
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(Threshold.to_string b.thresh_psi_r)
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(string_of_bool b.thresh_psi_r_norm)
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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|, read the right/left eigenvectors from ezfio ::
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read_rl_eigv = %s
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If |true|, computes also the left-eigenvector ::
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comp_left_eigv = %s
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If |true|, three-body terms are included ::
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three_body_h_tc = %s
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If |true|, pure triple excitation three-body terms are included ::
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pure_three_body_h_tc = %s
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If |true|, contracted double excitation three-body terms are included ::
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double_normal_ord = %s
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If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied) ::
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core_tc_op = %s
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If |true|, you diagonalize the full TC H matrix ::
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full_tc_h_solver = %s
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Thresholds on the energy for iterative Davidson used in TC ::
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thresh_it_dav = %s
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nb max of iteration in Davidson used in TC ::
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max_it_dav = %s
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Thresholds on the coefficients of the right-eigenvector. Used for PT2 computation. ::
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thresh_psi_r = %s
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If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient. ::
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thresh_psi_r_norm = %s
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"
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(string_of_bool b.read_rl_eigv)
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(string_of_bool b.comp_left_eigv)
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(string_of_bool b.three_body_h_tc)
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(string_of_bool b.pure_three_body_h_tc)
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(string_of_bool b.double_normal_ord)
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(string_of_bool b.core_tc_op)
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(string_of_bool b.full_tc_h_solver)
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(Threshold.to_string b.thresh_it_dav)
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(string_of_int b.max_it_dav)
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(Threshold.to_string b.thresh_psi_r)
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(string_of_bool b.thresh_psi_r_norm)
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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 |