open Qputils;; open Qptypes;; open Core.Std;; let instructions filename = Printf.sprintf " ================================================================== Quantum Package ================================================================== Editing file `%s` " filename type keyword = | Ao_basis | Bielec_integrals | Cisd_sc2 | Determinants | Electrons | Full_ci | Hartree_fock | Mo_basis ;; let keyword_to_string = function | Ao_basis -> "AO basis" | Bielec_integrals -> "Two electron integrals" | Cisd_sc2 -> "CISD (SC)^2" | Determinants -> "Determinants" | Electrons -> "Electrons" | Full_ci -> "Selected Full-CI" | Hartree_fock -> "Hartree-Fock" | Mo_basis -> "MO basis" ;; 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 s = let header = (make_header s) in header^(match s with | Bielec_integrals -> Input.Bielec_integrals.(to_string (read ())) | Ao_basis -> Input.Ao_basis.(to_string (read ())) | Cisd_sc2 -> Input.Cisd_sc2.(to_string (read ())) | Determinants -> Input.Determinants.(to_string (read ())) | Electrons -> Input.Electrons.(to_string (read ())) | Full_ci -> Input.Full_ci.(to_string (read ())) | Hartree_fock -> Input.Hartree_fock.(to_string (read ())) | Mo_basis -> Input.Mo_basis.(to_string (read ())) ) ;; (* let create_temp_file ezfio_filename fields = In_channel.with_file filename ~f:(func out_channel -> (instructions ezfio_filename) :: (List.map ~f:get fields) |> String.concat output |> print_string ) ;; *) 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) :: ( List.map ~f:get [ Electrons ; Ao_basis ; Mo_basis ; Bielec_integrals ; Cisd_sc2 ; Determinants ; Full_ci ; Hartree_fock ; ]) 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 ;;