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quantum_package/ocaml/qp_edit.ml

96 lines
1.7 KiB
OCaml

open Qputils;;
open Qptypes;;
open Core.Std;;
let instructions filename = Printf.sprintf
"# ===============
# Quantum Package
# ===============
#
# File : %s
#
# Lines starting with a '#' sign are commented.
#" filename
type keyword =
| Ao_basis
| Bielec_integrals
;;
let keyword_to_string = function
| Ao_basis -> "AO basis"
| Bielec_integrals -> "Two electron integrals"
;;
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"
;;
let get_bielec () =
(make_header Bielec_integrals)^
(Input.Bielec_integrals.(to_string (read ())))
;;
let get_ao_basis () =
(make_header Ao_basis)^
(Input.Ao_basis.(to_string (read ())))
;;
let run ezfio_filename =
(* Open EZFIO *)
if (not (Sys.file_exists_exn ezfio_filename)) then
failwith (ezfio_filename^" does not exists");
Ezfio.set_file ezfio_filename;
let output = [
(instructions ezfio_filename) ;
(get_ao_basis ()) ;
(get_bielec ())
] in
String.concat output
|> print_string
;;
let spec =
let open Command.Spec in
empty
(*
+> flag "i" (optional string)
~doc:"Prints input data"
+> flag "o" (optional string)
~doc:"Prints output data"
*)
+> anon ("ezfio_file" %: string)
;;
let command =
Command.basic
~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 ezfio_file () -> run ezfio_file)
;;
let () =
Command.run command
;;