mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-30 14:53:42 +02:00
371 lines
12 KiB
OCaml
371 lines
12 KiB
OCaml
let file_header filename = Printf.sprintf
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"
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+----------------------------------------------------------------+
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| QMC=Chem |
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+----------------------------------------------------------------+
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Editing file `%s`
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" filename
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let make_header s =
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let l = String.length s in
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"\n\n"^s^"\n"^(String.init l (fun _ -> '='))^"\n\n"
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type field =
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| Block_time
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| Walk_num
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| Walk_num_tot
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| Stop_time
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| Fitcusp_factor
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| Method
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| Sampling
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| Ref_energy
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| Trial_wf_energy
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| CI_threshold
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| Time_step
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| SRMC_projection_time
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| Jastrow_type
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| Properties
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let get field =
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let option_to_string read to_string doc =
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let value =
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read () |> to_string
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in
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Printf.sprintf "%s ::\n\n %s\n\n" doc value
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in
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let option_to_string_prop read to_string doc =
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let value =
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read () |> to_string
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in
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Printf.sprintf "%s :\n\n%s\n\n" doc value
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in
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let open Input in
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match field with
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| Block_time ->
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option_to_string Block_time.read Block_time.to_string Block_time.doc
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| Walk_num ->
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option_to_string Walk_num.read Walk_num.to_string Walk_num.doc
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| Walk_num_tot ->
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option_to_string Walk_num_tot.read Walk_num_tot.to_string Walk_num_tot.doc
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| Stop_time ->
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option_to_string Stop_time.read Stop_time.to_string Stop_time.doc
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| Fitcusp_factor ->
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option_to_string Fitcusp_factor.read Fitcusp_factor.to_string Fitcusp_factor.doc
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| Method ->
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option_to_string Method.read Method.to_string Method.doc
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| Sampling ->
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option_to_string Sampling.read Sampling.to_string Sampling.doc
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| Ref_energy ->
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option_to_string Ref_energy.read Ref_energy.to_string Ref_energy.doc
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| Trial_wf_energy ->
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option_to_string Trial_wf_energy.read Trial_wf_energy.to_string Trial_wf_energy.doc
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| CI_threshold ->
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option_to_string CI_threshold.read CI_threshold.to_string CI_threshold.doc
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| Time_step ->
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option_to_string Time_step.read Time_step.to_string Time_step.doc
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| SRMC_projection_time ->
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option_to_string SRMC_projection_time.read SRMC_projection_time.to_string SRMC_projection_time.doc
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| Jastrow_type ->
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option_to_string Jastrow_type.read Jastrow_type.to_string Jastrow_type.doc
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| Properties ->
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option_to_string_prop Properties.read Properties.to_string Properties.doc
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let create_temp_file ?temp_filename ezfio_filename fields =
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let filename =
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match temp_filename with
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| None -> Filename.temp_file "qmcchem_edit_" ".rst"
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| Some name -> name
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in
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let out_channel = open_out filename in
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(file_header ezfio_filename) :: (List.map get fields)
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|> String.concat "\n"
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|> output_string out_channel
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; close_out out_channel
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; filename
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(** Write the input file corresponding to the MD5 key *)
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let write_input_in_ezfio ezfio_filename fields =
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let dirname =
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Lazy.force QmcMd5.input_directory
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in
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let temp_filename =
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QmcMd5.hash ()
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|> Filename.concat dirname
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in
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let input_filename =
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create_temp_file ~temp_filename ezfio_filename fields
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in
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assert (Sys.file_exists input_filename)
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(** Run the edit command *)
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let run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_filename =
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let interactive = ref (
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if c then
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false
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else
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true
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)
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in
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(* Open EZFIO *)
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Qputils.set_ezfio_filename ezfio_filename;
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let handle_option (type_conv, write) x =
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let () =
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match x with
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| Some x ->
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begin
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type_conv x |> write;
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interactive := false;
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end
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| None -> ()
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in ();
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in
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handle_option Input.Ref_energy.(of_string, write) e;
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handle_option Input.Trial_wf_energy.(of_string, write) et;
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handle_option Input.Jastrow_type.(of_string, write) j;
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handle_option Input.Block_time.(of_string, write) l;
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handle_option Input.Method.(of_string, write) m;
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handle_option Input.Stop_time.(of_string, write) t;
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handle_option Input.Sampling.(of_string, write) s;
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handle_option Input.Fitcusp_factor.(of_string, write) f;
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handle_option Input.Time_step.(of_string, write) ts;
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handle_option Input.Walk_num.(of_string, write) w;
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handle_option Input.Walk_num_tot.(of_string, write) wt;
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handle_option Input.CI_threshold.(of_string, write) n;
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handle_option Input.SRMC_projection_time.(of_string, write) p;
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let fields =
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[
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Stop_time ;
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Block_time ;
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Method ;
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Sampling ;
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Time_step ;
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SRMC_projection_time ;
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Ref_energy ;
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Trial_wf_energy ;
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Walk_num ;
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Walk_num_tot ;
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Fitcusp_factor ;
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CI_threshold ;
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Jastrow_type ;
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Properties ;
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]
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in
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if (!interactive) then
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begin
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let temp_filename =
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create_temp_file ezfio_filename fields
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in
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let () =
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match input with
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| Some filename ->
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begin
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if (not !interactive) then
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failwith "Input file not allowed with command line arguments"
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else
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let rc =
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Printf.sprintf "cp %s %s" filename temp_filename
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|> Sys.command
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in
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assert (rc = 0)
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end
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| None ->
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begin
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(* Open the temp file with external editor *)
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let editor =
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try Sys.getenv "EDITOR" with
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| Not_found -> "vi"
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in
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let rc =
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Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename
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|> Sys.command
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in
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assert (rc = 0)
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end
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in
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(* Re-read the temp file *)
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let re_data =
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Str.regexp " .+ *$"
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and re_prop =
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Str.regexp "([ xX]) .*$"
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and raw_data =
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let ic = open_in temp_filename in
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let result = String_ext.input_lines ic in
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close_in ic ; result
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in
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let data =
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( List.filter (fun x -> Str.string_match re_data x 0) raw_data
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|> List.map String.trim ) @
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[
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List.filter (fun x -> Str.string_match re_prop x 0) raw_data
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|> List.map String.trim
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|> String.concat "\n" ]
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in
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let open Input in
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List.iter2 (fun s f ->
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try
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begin
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match f with
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| Stop_time -> Stop_time.(of_string s |> write)
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| Fitcusp_factor -> Fitcusp_factor.(of_string s |> write)
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| Block_time -> Block_time.(of_string s |> write)
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| Method -> Method.(of_string s |> write)
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| Ref_energy -> Ref_energy.(of_string s |> write)
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| Sampling -> Sampling.(of_string s |> write)
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| Time_step -> Time_step.(of_string s |> write)
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| SRMC_projection_time -> SRMC_projection_time.(of_string s |> write)
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| Walk_num -> Walk_num.(of_string s |> write)
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| Walk_num_tot -> Walk_num_tot.(of_string s |> write)
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| CI_threshold -> CI_threshold.(of_string s |> write)
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| Jastrow_type -> Jastrow_type.(of_string s |> write)
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| Trial_wf_energy -> Trial_wf_energy.(of_string s |> write)
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| Properties -> Properties.(of_string s |> write)
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end
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with
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| Failure msg -> Printf.eprintf "%s\n" msg
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) data fields ;
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(* Remove temp_file *)
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Sys.remove temp_filename;
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end
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;
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if c then
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begin
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let dirname =
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Filename.concat (Filename.concat ezfio_filename "blocks") (QmcMd5.hash ())
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in
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let rec clean_dir y =
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if Sys.file_exists y && Sys.is_directory y then
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begin
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Sys.readdir y
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|> Array.map (fun x -> Filename.concat y x)
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|> Array.iter (function x ->
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if Sys.file_exists x && Sys.is_directory x then
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clean_dir x
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else
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Sys.remove x
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);
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Unix.rmdir y
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end
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in clean_dir dirname;
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Printf.printf "Blocks cleared\n"
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end
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;
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Input.validate ();
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QmcMd5.reset_hash ();
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write_input_in_ezfio ezfio_filename fields
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let command () =
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let open Command_line in
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begin
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set_header_doc (Sys.argv.(0) ^ " - QMC=Chem command");
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set_description_doc "Edits input data";
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[ { short='c' ; long="clear" ; opt=Optional ;
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doc="Clears blocks" ;
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arg=Without_arg ; };
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{ short='e' ; long="ref-energy" ; opt=Optional ;
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doc=Input.Ref_energy.doc;
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arg=With_arg "<float>"; };
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{ short='f' ; long="fitcusp" ; opt=Optional ;
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doc=Input.Fitcusp_factor.doc;
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arg=With_arg "<float>"; };
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{ short='i' ; long="time-step" ; opt=Optional ;
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doc=Input.Time_step.doc;
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arg=With_arg "<float>"; };
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{ short='j' ; long="jastrow" ; opt=Optional ;
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doc=Input.Jastrow_type.doc;
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arg=With_arg "<string>"; };
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{ short='l' ; long="block-time" ; opt=Optional ;
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doc=Input.Block_time.doc;
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arg=With_arg "<int>"; };
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{ short='m' ; long="method" ; opt=Optional ;
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doc=Input.Method.doc;
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arg=With_arg "<string>"; };
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{ short='n' ; long="norm" ; opt=Optional ;
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doc=Input.CI_threshold.doc;
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arg=With_arg "<float>"; };
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{ short='p' ; long="projection-time" ; opt=Optional ;
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doc=Input.SRMC_projection_time.doc;
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arg=With_arg "<float>"; };
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{ short='r' ; long="trial-energy" ; opt=Optional ;
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doc=Input.Trial_wf_energy.doc;
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arg=With_arg "<float>"; };
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{ short='s' ; long="sampling" ; opt=Optional ;
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doc=Input.Sampling.doc;
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arg=With_arg "<string>"; };
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{ short='t' ; long="stop-time" ; opt=Optional ;
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doc=Input.Stop_time.doc;
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arg=With_arg "<int>"; };
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{ short='w' ; long="walk-num" ; opt=Optional ;
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doc=Input.Walk_num.doc;
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arg=With_arg "<int>"; };
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{ short='x' ; long="walk-num-tot" ; opt=Optional ;
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doc=Input.Walk_num_tot.doc;
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arg=With_arg "<int>"; };
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anonymous "EZFIO_DIR" Mandatory "EZFIO directory";
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anonymous "FILE" Optional "Name of the input file";
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]
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|> set_specs
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end;
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let c = Command_line.get_bool "clear" in
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let f = Command_line.get "fitcusp" in
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let t = Command_line.get "stop-time" in
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let l = Command_line.get "block-time" in
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let m = Command_line.get "method" in
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let e = Command_line.get "ref-energy" in
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let et = Command_line.get "trial-energy" in
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let s = Command_line.get "sampling" in
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let ts = Command_line.get "time-step" in
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let w = Command_line.get "walk-num" in
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let wt = Command_line.get "walk-num-tot" in
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let n = Command_line.get "norm" in
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let j = Command_line.get "jastrow" in
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let p = Command_line.get "projection-time" in
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let ezfio_file, input =
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match Command_line.anon_args () with
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| ezfio_file :: [] -> ezfio_file, None
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| ezfio_file :: file :: [] -> ezfio_file, (Some file)
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| _ -> (Command_line.help () ; failwith "Inconsistent command line")
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in
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run ~c ?f ?t ?l ?m ?e ?et ?s ?ts ?w ?wt ?n ?j ?p ?input ezfio_file
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