mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 05:53:37 +01:00
376 lines
9.3 KiB
OCaml
376 lines
9.3 KiB
OCaml
(*
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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
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(** Interactive editing of the input.
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WARNING
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This file is automatically generated by
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`${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py`
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*)
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(** Keywords used to define input sections *)
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type keyword =
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| Ao_basis
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| Determinants_by_hand
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| Electrons
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| Mo_basis
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| Nuclei_by_hand
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{keywords}
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let keyword_to_string = function
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| Ao_basis -> "AO basis"
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| Determinants_by_hand -> "Determinants_by_hand"
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| Electrons -> "Electrons"
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| Mo_basis -> "MO basis"
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| Nuclei_by_hand -> "Molecule"
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{keywords_to_string}
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(** Create the header of the temporary file *)
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let file_header filename =
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Printf.sprintf "
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==================================================================
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Quantum Package
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==================================================================
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Editing file `%s`
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" filename
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(** Creates the header of a section *)
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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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(** Returns the rst string of section [s] *)
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let get s =
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let header = (make_header s) in
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let f (read,to_rst) =
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match read () with
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| Some text -> header ^ (Rst_string.to_string (to_rst text))
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| None -> ""
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in
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let rst =
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try
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begin
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let open Input in
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match s with
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| Mo_basis ->
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f Mo_basis.(read, to_rst)
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| Electrons ->
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f Electrons.(read, to_rst)
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| Nuclei_by_hand ->
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f Nuclei_by_hand.(read, to_rst)
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| Ao_basis ->
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f Ao_basis.(read, to_rst)
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| Determinants_by_hand ->
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f Determinants_by_hand.(read_maybe, to_rst)
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{section_to_rst}
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end
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with
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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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(** Applies the changes from the string [str] corresponding to section [s] *)
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let set str s =
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let header = (make_header s) in
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match String.substr_index ~pos:0 ~pattern:header str with
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| None -> ()
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| Some idx ->
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begin
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let index_begin = idx + (String.length header) in
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let index_end =
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match ( String.substr_index ~pos:(index_begin+(String.length header)+1)
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~pattern:"==" str) with
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| Some i -> i
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| None -> String.length str
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in
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let l = index_end - index_begin in
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let str = String.sub ~pos:index_begin ~len:l str
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|> Rst_string.of_string
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in
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let write (of_rst,w) s =
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try
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match of_rst str with
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| Some data -> w data
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| None -> ()
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with
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| _ -> (Printf.eprintf "Info: Read error in %s\n%!"
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(keyword_to_string s); ignore (of_rst str) )
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in
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let open Input in
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match s with
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{write}
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| Electrons -> write Electrons.(of_rst, write) s
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| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
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| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
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| Ao_basis -> () (* TODO *)
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| Mo_basis -> () (* TODO *)
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end
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(** Creates the temporary file for interactive editing *)
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let create_temp_file ezfio_filename fields =
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let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
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begin
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Out_channel.with_file temp_filename ~f:(fun out_channel ->
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(file_header ezfio_filename) :: (List.map ~f:get fields)
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|> String.concat ~sep:"\n"
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|> Out_channel.output_string out_channel
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);
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at_exit (fun () -> Sys.remove temp_filename);
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temp_filename
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end
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let run check_only ?ndet ?state 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, state with
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| None, None -> check_only
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| _ -> 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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failwith (ezfio_filename^" does not exists");
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Ezfio.set_file ezfio_filename;
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(* Clean qp_stop status *)
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[ "qpstop" ; "qpkill" ]
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|> List.iter ~f:(fun f ->
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let stopfile =
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Filename.concat (Qpackage.ezfio_work ezfio_filename) f
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in
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match Sys.file_exists stopfile with
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| `Yes -> Sys.remove stopfile
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| _ -> ()
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);
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(* Reorder basis set *)
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begin
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let aos =
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match Input.Ao_basis.read() with
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| Some x -> x
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| _ -> assert false
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in
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let ordering = Input.Ao_basis.ordering aos in
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let test = Array.copy ordering in
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Array.sort ~compare test ;
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if test <> ordering then
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begin
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Printf.eprintf "Warning: Basis set is not properly ordered. Redordering.\n";
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let new_aos = Input.Ao_basis.reorder aos in
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Input.Ao_basis.write new_aos;
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match Input.Mo_basis.read() with
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| None -> ()
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| Some mos ->
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let new_mos = Input.Mo_basis.reorder mos ordering in
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Input.Mo_basis.write new_mos
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end
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end;
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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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begin
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match state with
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| None -> ()
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| Some range ->
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begin
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Input.Determinants_by_hand.extract_states range
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end
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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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Ao_basis ;
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Mo_basis ;
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])
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in
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String.concat output
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|> print_string
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*)
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let tasks = [
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Nuclei_by_hand ;
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Ao_basis;
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Electrons ;
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{tasks}
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Mo_basis;
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Determinants_by_hand ;
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]
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in
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(* Create the temp file *)
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let temp_filename =
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create_temp_file ezfio_filename tasks
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in
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(* Open the temp file with external editor *)
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let editor =
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match Sys.getenv "EDITOR" with
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| Some editor -> editor
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| None -> "vi"
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in
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match check_only with
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| true -> ()
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| false ->
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Printf.sprintf "%s %s" editor temp_filename
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|> Sys.command_exn
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;
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(* Re-read the temp file *)
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let temp_string =
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In_channel.with_file temp_filename ~f:(fun in_channel ->
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In_channel.input_all in_channel)
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in
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List.iter ~f:(fun x -> set temp_string x) tasks
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(** Remove the backup file *)
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let remove_backup ezfio_filename =
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let backup_filename =
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Printf.sprintf "%s/work/backup.tar" ezfio_filename
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in
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try Sys.remove backup_filename
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with _ -> ()
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(** Create a backup file in case of an exception *)
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let create_backup ezfio_filename =
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remove_backup ezfio_filename;
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let backup_filename =
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Printf.sprintf "%s/work/backup.tar" ezfio_filename
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in
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try
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Printf.sprintf "
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mkdir -p %s/work ;
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tar -cf .backup.tar --exclude=\"work/*\" %s && (mv .backup.tar %s || rm .backup.tar)
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"
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ezfio_filename ezfio_filename backup_filename
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|> Sys.command_exn
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with _ -> ()
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(** Restore the backup file when an exception occuprs *)
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let restore_backup ezfio_filename =
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let filename =
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Printf.sprintf "%s/work/backup.tar" ezfio_filename
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in
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if Sys.file_exists_exn filename then
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begin
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Printf.sprintf "tar -xf %s" filename
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|> Sys.command_exn;
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remove_backup ezfio_filename
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end
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let () =
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let open Command_line in
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begin
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set_header_doc (Sys.argv.(0) ^ " - quantum_package command");
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set_description_doc
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"Opens a text editor to edit the parameters of an EZFIO directory.";
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[ {{ short='c'; long="check"; opt=Optional;
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doc="Checks the input data";
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arg=Without_arg; }};
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{{ short='n'; long="ndet"; opt=Optional;
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doc="Truncates the wavefunction to the target number of determinants";
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arg=With_arg "<int>"; }};
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{{
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short='s'; long="state"; opt=Optional;
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doc="Extracts selected states, for example \"[1,3-5]\"";
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arg=With_arg "<range>"; }};
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anonymous "EZFIO_DIR" Mandatory "EZFIO directory";
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]
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|> set_specs ;
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end;
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(* Handle options *)
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let ndet =
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match Command_line.get "ndet" with
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| None -> None
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| Some s -> (try Some (int_of_string s)
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with _ -> failwith "[-n|--ndet] expects an integer")
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in
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let state =
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match Command_line.get "state" with
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| None -> None
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| Some s -> (try Some (Range.of_string s)
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with _ -> failwith "[-s|--state] expects a range")
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in
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let c = Command_line.get_bool "check" in
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let ezfio_filename =
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match Command_line.anon_args () with
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| [x] -> x
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| _ -> (Command_line.help () ; failwith "EZFIO_DIR is missing")
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in
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at_exit (fun () -> remove_backup ezfio_filename);
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(* Run the program *)
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try
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if (not c) then create_backup ezfio_filename;
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run c ?ndet ?state ezfio_filename
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with
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| Failure exc
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| Invalid_argument exc ->
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begin
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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Printf.eprintf "%s\n\n" exc;
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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restore_backup ezfio_filename;
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ignore @@ exit 1
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end
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| Assert_failure (file, line, ch) ->
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begin
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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Printf.eprintf "Assert error in file $QP_ROOT/ocaml/%s, line %d, character %d\n\n" file line ch;
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Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
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restore_backup ezfio_filename;
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ignore @@ exit 2
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end;
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exit 0
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