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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-06-21 20:52:06 +02:00
qmcchem/ocaml/Qputils.ml
2019-07-31 15:07:04 +02:00

72 lines
1.4 KiB
OCaml

let split_re =
Str.regexp " +"
let split s =
String.trim s
|> Str.split split_re
let set_ezfio_filename ezfio_filename =
let () =
if (not (Sys.file_exists ezfio_filename)) then
failwith (ezfio_filename^" does not exist")
in
let () =
if Sys.file_exists ezfio_filename && Sys.is_directory ezfio_filename then
Ezfio.set_file ezfio_filename
else
failwith ("Error : "^ezfio_filename^" is not a directory")
in
let dir, result =
Filename.dirname ezfio_filename,
Filename.basename ezfio_filename
in
Unix.chdir dir ;
Ezfio.set_file result
let ezfio_filename = lazy (
let f =
!Ezfio.ezfio_filename
in
let full_path =
match f with
| "EZFIO_File" ->
begin
let args =
Command_line.anon_args ()
|> Array.of_list
in
if (Array.length args < 1) then
failwith "Error : EZFIO directory not specified on the command line\n";
args.(0)
end
| f -> f
in
set_ezfio_filename full_path;
!Ezfio.ezfio_filename
)
let elec_num = lazy (
Ezfio.set_file (Lazy.force ezfio_filename);
Ezfio.get_electrons_elec_alpha_num () +
Ezfio.get_electrons_elec_beta_num ()
)
let walk_num = lazy (
Ezfio.set_file (Lazy.force ezfio_filename);
Ezfio.get_electrons_elec_walk_num ()
)
let warn msg =
Printf.printf "Warning : %s\n%!" msg
let () =
Random.self_init ()