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https://github.com/LCPQ/quantum_package
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Truncate wave function with -ndet flag of qp_edit
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@ -7,6 +7,7 @@ module Determinants_by_hand : sig
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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n_det : Det_number.t;
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n_states : States_number.t;
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expected_s2 : Positive_float.t;
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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@ -18,11 +19,13 @@ module Determinants_by_hand : sig
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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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val read_n_int : unit -> N_int_number.t
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val update_ndet : Det_number.t -> unit
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end = struct
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type t =
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{ n_int : N_int_number.t;
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bit_kind : Bit_kind.t;
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n_det : Det_number.t;
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n_states : States_number.t;
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expected_s2 : Positive_float.t;
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psi_coef : Det_coef.t array;
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psi_det : Determinant.t array;
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@ -200,6 +203,7 @@ end = struct
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expected_s2 = read_expected_s2 () ;
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psi_coef = read_psi_coef () ;
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psi_det = read_psi_det () ;
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n_states = read_n_states () ;
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}
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else
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failwith "No molecular orbitals, so no determinants"
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@ -222,10 +226,12 @@ end = struct
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expected_s2 ;
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psi_coef ;
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psi_det ;
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n_states ;
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} =
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write_n_int n_int ;
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write_bit_kind bit_kind;
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write_n_det n_det;
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write_n_states n_states;
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write_expected_s2 expected_s2;
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write_psi_coef ~n_det:n_det psi_coef ;
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write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
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@ -298,6 +304,7 @@ Determinants ::
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n_int = %s
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bit_kind = %s
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n_det = %s
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n_states = %s
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expected_s2 = %s
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psi_coef = %s
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psi_det = %s
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@ -305,6 +312,7 @@ psi_det = %s
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(b.n_int |> N_int_number.to_string)
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(b.bit_kind |> Bit_kind.to_string)
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(b.n_det |> Det_number.to_string)
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(b.n_states |> States_number.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string
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|> String.concat ~sep:", ")
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@ -433,14 +441,52 @@ psi_det = %s
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|> Bit_kind.to_int)
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and n_int =
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Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
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and n_states =
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Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
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in
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let s =
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String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det]
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String.concat [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
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in
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Generic_input_of_rst.evaluate_sexp t_of_sexp s
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;;
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let update_ndet n_det_new =
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let n_det_new =
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Det_number.to_int n_det_new
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in
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let det =
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read ()
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in
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let n_det_old, n_states =
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Det_number.to_int det.n_det,
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States_number.to_int det.n_states
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in
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if n_det_new = n_det_old then
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()
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;
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if n_det_new > n_det_new then
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failwith @@ Printf.sprintf "Requested n_det should be less than %d" n_det_old
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;
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for j=0 to (n_states-1) do
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let ishift_old, ishift_new =
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j*n_det_old,
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j*n_det_new
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in
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for i=0 to (n_det_new-1) do
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det.psi_coef.(i+ishift_new) <- det.psi_coef.(i+ishift_old)
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done
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done
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;
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let new_det =
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{ det with n_det = (Det_number.of_int n_det_new) }
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in
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write new_det
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;;
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end
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@ -3,7 +3,7 @@
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convert output of gamess/GAU$$IAN to ezfio
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Usage:
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qp_convert_output_to_ezfio.py <file.out> [--ezfio=<ezfio_directory>]
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qp_convert_output_to_ezfio.py <file.out> [-o <ezfio_directory>]
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Option:
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file.out is the file to check (like gamess.out)
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@ -431,8 +431,8 @@ if __name__ == '__main__':
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file_ = get_full_path(arguments['<file.out>'])
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if arguments["--ezfio"]:
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ezfio_file = get_full_path(arguments["--ezfio"])
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if arguments["-o"]:
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ezfio_file = get_full_path(arguments["<ezfio_directory>"])
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else:
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ezfio_file = "{0}.ezfio".format(file_)
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@ -1,6 +1,10 @@
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open Qputils;;
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open Qptypes;;
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open Core.Std;;
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(*
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vim::syntax=ocaml
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*)
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open Qputils
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open Qptypes
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open Core.Std
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(** Interactive editing of the input.
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@ -18,7 +22,7 @@ type keyword =
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| Mo_basis
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| Nuclei
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{keywords}
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;;
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let keyword_to_string = function
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@ -28,7 +32,7 @@ let keyword_to_string = function
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| Mo_basis -> "MO basis"
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| Nuclei -> "Molecule"
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{keywords_to_string}
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;;
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@ -42,7 +46,7 @@ let file_header filename =
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Editing file `%s`
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" filename
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;;
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(** Creates the header of a section *)
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@ -50,7 +54,7 @@ let make_header kw =
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let s = keyword_to_string kw in
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let l = String.length s in
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"\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n"
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;;
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(** Returns the rst string of section [s] *)
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@ -82,7 +86,7 @@ let get s =
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| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
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in
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rst
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;;
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(** Applies the changes from the string [str] corresponding to section [s] *)
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@ -121,7 +125,7 @@ let set str s =
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| Ao_basis -> () (* TODO *)
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| Mo_basis -> () (* TODO *)
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end
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;;
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(** Creates the temporary file for interactive editing *)
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@ -135,11 +139,19 @@ let create_temp_file ezfio_filename fields =
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)
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end
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; temp_filename
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;;
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let run check_only ezfio_filename =
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let run check_only ?ndet ezfio_filename =
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(* Set check_only if the arguments are not empty *)
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let check_only =
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match ndet with
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| None -> check_only
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| Some _ -> true
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in
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(* Open EZFIO *)
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if (not (Sys.file_exists_exn ezfio_filename)) then
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@ -147,6 +159,13 @@ let run check_only ezfio_filename =
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Ezfio.set_file ezfio_filename;
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begin
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match ndet with
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| None -> ()
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| Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n)
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end;
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(*
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let output = (file_header ezfio_filename) :: (
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List.map ~f:get [
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@ -196,7 +215,7 @@ let run check_only ezfio_filename =
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(* Remove temp_file *)
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Sys.remove temp_filename
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;;
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(** Create a backup file in case of an exception *)
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@ -207,7 +226,7 @@ let create_backup ezfio_filename =
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"
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ezfio_filename ezfio_filename ezfio_filename
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|> Sys.command_exn
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;;
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(** Restore the backup file when an exception occuprs *)
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@ -215,7 +234,7 @@ let restore_backup ezfio_filename =
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Printf.sprintf "tar -zxf %s/backup.tgz"
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ezfio_filename
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|> Sys.command_exn
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;;
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let spec =
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@ -223,12 +242,10 @@ let spec =
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empty
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+> flag "-c" no_arg
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~doc:"Checks the input data"
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(*
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+> flag "o" (optional string)
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~doc:"Prints output data"
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*)
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+> flag "ndet" (optional int)
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~doc:"int Truncate the wavefunction to the target number of determinants"
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+> anon ("ezfio_file" %: string)
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;;
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let command =
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Command.basic
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@ -245,9 +262,9 @@ Edit input data
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with
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| _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
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*)
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(fun c ezfio_file () ->
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(fun c ndet ezfio_file () ->
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try
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run c ezfio_file ;
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run c ?ndet ezfio_file ;
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(* create_backup ezfio_file; *)
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with
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| Failure exc
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@ -268,12 +285,12 @@ Edit input data
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raise e
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end
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)
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;;
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let () =
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Command.run command;
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exit 0
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;;
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