mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 13:43:57 +01:00
305 lines
7.2 KiB
OCaml
305 lines
7.2 KiB
OCaml
(*
|
|
vim::syntax=ocaml
|
|
*)
|
|
|
|
open Qputils
|
|
open Qptypes
|
|
open Core
|
|
|
|
(** Interactive editing of the input.
|
|
|
|
WARNING
|
|
This file is autogenerad by
|
|
`${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py`
|
|
*)
|
|
|
|
|
|
(** Keywords used to define input sections *)
|
|
type keyword =
|
|
| Ao_basis
|
|
| Determinants_by_hand
|
|
| Electrons
|
|
| Mo_basis
|
|
| Nuclei_by_hand
|
|
{keywords}
|
|
|
|
|
|
|
|
let keyword_to_string = function
|
|
| Ao_basis -> "AO basis"
|
|
| Determinants_by_hand -> "Determinants_by_hand"
|
|
| Electrons -> "Electrons"
|
|
| Mo_basis -> "MO basis"
|
|
| Nuclei_by_hand -> "Molecule"
|
|
{keywords_to_string}
|
|
|
|
|
|
|
|
|
|
(** Create the header of the temporary file *)
|
|
let file_header filename =
|
|
Printf.sprintf "
|
|
==================================================================
|
|
Quantum Package
|
|
==================================================================
|
|
|
|
Editing file `%s`
|
|
|
|
" filename
|
|
|
|
|
|
|
|
(** Creates the header of a section *)
|
|
let make_header kw =
|
|
let s = keyword_to_string kw in
|
|
let l = String.length s in
|
|
"\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n"
|
|
|
|
|
|
|
|
(** Returns the rst string of section [s] *)
|
|
let get s =
|
|
let header = (make_header s) in
|
|
let f (read,to_rst) =
|
|
match read () with
|
|
| Some text -> header ^ (Rst_string.to_string (to_rst text))
|
|
| None -> ""
|
|
in
|
|
let rst =
|
|
try
|
|
begin
|
|
let open Input in
|
|
match s with
|
|
| Mo_basis ->
|
|
f Mo_basis.(read, to_rst)
|
|
| Electrons ->
|
|
f Electrons.(read, to_rst)
|
|
| Nuclei_by_hand ->
|
|
f Nuclei_by_hand.(read, to_rst)
|
|
| Ao_basis ->
|
|
f Ao_basis.(read, to_rst)
|
|
| Determinants_by_hand ->
|
|
f Determinants_by_hand.(read_maybe, to_rst)
|
|
{section_to_rst}
|
|
end
|
|
with
|
|
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
|
in
|
|
rst
|
|
|
|
|
|
|
|
(** Applies the changes from the string [str] corresponding to section [s] *)
|
|
let set str s =
|
|
let header = (make_header s) in
|
|
match String.substr_index ~pos:0 ~pattern:header str with
|
|
| None -> ()
|
|
| Some idx ->
|
|
begin
|
|
let index_begin = idx + (String.length header) in
|
|
let index_end =
|
|
match ( String.substr_index ~pos:(index_begin+(String.length header)+1)
|
|
~pattern:"==" str) with
|
|
| Some i -> i
|
|
| None -> String.length str
|
|
in
|
|
let l = index_end - index_begin in
|
|
let str = String.sub ~pos:index_begin ~len:l str
|
|
|> Rst_string.of_string
|
|
in
|
|
let write (of_rst,w) s =
|
|
try
|
|
match of_rst str with
|
|
| Some data -> w data
|
|
| None -> ()
|
|
with
|
|
| _ -> (Printf.eprintf "Info: Read error in %s\n%!"
|
|
(keyword_to_string s); ignore (of_rst str) )
|
|
in
|
|
let open Input in
|
|
match s with
|
|
{write}
|
|
| Electrons -> write Electrons.(of_rst, write) s
|
|
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
|
|
| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
|
|
| Ao_basis -> () (* TODO *)
|
|
| Mo_basis -> () (* TODO *)
|
|
end
|
|
|
|
|
|
|
|
(** Creates the temporary file for interactive editing *)
|
|
let create_temp_file ezfio_filename fields =
|
|
let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
|
|
begin
|
|
Out_channel.with_file temp_filename ~f:(fun out_channel ->
|
|
(file_header ezfio_filename) :: (List.map ~f:get fields)
|
|
|> String.concat ~sep:"\n"
|
|
|> Out_channel.output_string out_channel
|
|
)
|
|
end
|
|
; temp_filename
|
|
|
|
|
|
|
|
|
|
|
|
let run check_only ?ndet ?state ezfio_filename =
|
|
|
|
(* Set check_only if the arguments are not empty *)
|
|
let check_only =
|
|
match ndet, state with
|
|
| None, None -> check_only
|
|
| _ -> true
|
|
in
|
|
|
|
(* Open EZFIO *)
|
|
if (not (Sys.file_exists_exn ezfio_filename)) then
|
|
failwith (ezfio_filename^" does not exists");
|
|
|
|
Ezfio.set_file ezfio_filename;
|
|
|
|
begin
|
|
match ndet with
|
|
| None -> ()
|
|
| Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n)
|
|
end;
|
|
|
|
begin
|
|
match state with
|
|
| None -> ()
|
|
| Some n -> Input.Determinants_by_hand.extract_state (States_number.of_int n)
|
|
end;
|
|
|
|
|
|
(*
|
|
let output = (file_header ezfio_filename) :: (
|
|
List.map ~f:get [
|
|
Ao_basis ;
|
|
Mo_basis ;
|
|
])
|
|
in
|
|
String.concat output
|
|
|> print_string
|
|
*)
|
|
|
|
let tasks = [
|
|
Nuclei_by_hand ;
|
|
Ao_basis;
|
|
Electrons ;
|
|
{tasks}
|
|
Mo_basis;
|
|
Determinants_by_hand ;
|
|
]
|
|
in
|
|
|
|
(* Create the temp file *)
|
|
let temp_filename =
|
|
create_temp_file ezfio_filename tasks
|
|
in
|
|
|
|
(* Open the temp file with external editor *)
|
|
let editor =
|
|
match Sys.getenv "EDITOR" with
|
|
| Some editor -> editor
|
|
| None -> "vi"
|
|
in
|
|
|
|
match check_only with
|
|
| true -> ()
|
|
| false ->
|
|
Printf.sprintf "%s %s" editor temp_filename
|
|
|> Sys.command_exn
|
|
;
|
|
|
|
(* Re-read the temp file *)
|
|
let temp_string =
|
|
In_channel.with_file temp_filename ~f:(fun in_channel ->
|
|
In_channel.input_all in_channel)
|
|
in
|
|
List.iter ~f:(fun x -> set temp_string x) tasks;
|
|
|
|
(* Remove temp_file *)
|
|
Sys.remove temp_filename
|
|
|
|
|
|
|
|
(** Create a backup file in case of an exception *)
|
|
let create_backup ezfio_filename =
|
|
Printf.sprintf "
|
|
rm -f %s/backup.tgz ;
|
|
tar -zcf .backup.tgz %s && mv .backup.tgz %s/backup.tgz
|
|
"
|
|
ezfio_filename ezfio_filename ezfio_filename
|
|
|> Sys.command_exn
|
|
|
|
|
|
|
|
(** Restore the backup file when an exception occuprs *)
|
|
let restore_backup ezfio_filename =
|
|
Printf.sprintf "tar -zxf %s/backup.tgz"
|
|
ezfio_filename
|
|
|> Sys.command_exn
|
|
|
|
|
|
|
|
let spec =
|
|
let open Command.Spec in
|
|
empty
|
|
+> flag "-c" no_arg
|
|
~doc:"Checks the input data"
|
|
+> flag "ndet" (optional int)
|
|
~doc:"int Truncate the wavefunction to the target number of determinants"
|
|
+> flag "state" (optional int)
|
|
~doc:"int Pick the state as a new wavefunction."
|
|
+> anon ("ezfio_file" %: string)
|
|
|
|
|
|
let command =
|
|
Command.basic_spec
|
|
~summary: "Quantum Package command"
|
|
~readme:(fun () ->
|
|
"
|
|
Edit input data
|
|
")
|
|
spec
|
|
(* (fun i o ezfio_file () -> *)
|
|
(*fun ezfio_file () ->
|
|
try
|
|
run ezfio_file
|
|
with
|
|
| _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n")
|
|
*)
|
|
(fun c ndet state ezfio_file () ->
|
|
try
|
|
run c ?ndet ?state ezfio_file ;
|
|
(* create_backup ezfio_file; *)
|
|
with
|
|
| Failure exc
|
|
| Invalid_argument exc as e ->
|
|
begin
|
|
Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
|
|
Printf.eprintf "%s\n\n" exc;
|
|
Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
|
|
(* restore_backup ezfio_file; *)
|
|
raise e
|
|
end
|
|
| Assert_failure (file, line, ch) as e ->
|
|
begin
|
|
Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
|
|
Printf.eprintf "Assert error in file $QP_ROOT/ocaml/%s, line %d, character %d\n\n" file line ch;
|
|
Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
|
|
(* restore_backup ezfio_file; *)
|
|
raise e
|
|
end
|
|
)
|
|
|
|
|
|
let () =
|
|
Command.run command;
|
|
exit 0
|
|
|
|
|
|
|
|
|