open Qputils;; open Qptypes;; open Core.Std;; type input_action = | Basis | Nuclei | Charge | Multiplicity | Electrons ;; let create_i_action = function | "basis" -> Basis | "nucl" -> Nuclei | "charge" -> Charge | "mult" -> Multiplicity | "elec" -> Electrons | _ -> raise (Failure "Action should be: * basis * nucl * charge * mult * elec ") ;; 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 run_i ~action ezfio_filename = let action = create_i_action action in if (not (Sys.file_exists_exn ezfio_filename)) then failwith (ezfio_filename^" does not exists"); Ezfio.set_file ezfio_filename; let print_basis () = Printf.printf "%s\n" (Ezfio.get_ao_basis_ao_basis ()) in let compute_charge () = let input = Input.Electrons.read () in let nucl_charge = Ezfio.((get_nuclei_nucl_charge ()).data) |> Ezfio.flattened_ezfio_data |> Array.map ~f:(Float.to_int) and n_alpha = input.Input.Electrons.elec_alpha_num |> Elec_alpha_number.to_int and n_beta = input.Input.Electrons.elec_beta_num |> Elec_beta_number.to_int in Array.fold ~init:(-n_alpha-n_beta) ~f:(fun x y -> x+y) nucl_charge in let compute_multiplicity () = let input = Input.Electrons.read () in let n_alpha = input.Input.Electrons.elec_alpha_num and n_beta = input.Input.Electrons.elec_beta_num in Multiplicity.of_alpha_beta n_alpha n_beta in let create_molecule () = let nucl_num = Ezfio.get_nuclei_nucl_num () and nucl_charge = Ezfio.((get_nuclei_nucl_charge ()).data) |> Ezfio.flattened_ezfio_data and nucl_coord = Ezfio.((get_nuclei_nucl_coord ()).data ) |> Ezfio.flattened_ezfio_data in let nucl_label = if (Ezfio.has_nuclei_nucl_label ()) then Ezfio.((get_nuclei_nucl_label ()).data) |> Ezfio.flattened_ezfio_data else Array.map ~f:(fun x-> x |> Float.to_int |> Element.of_charge |> Element.to_string ) nucl_charge in let buffer = ref "" in for i=0 to (nucl_num-1) do buffer := !buffer ^ (Printf.sprintf "%s %f %f %f %f\n" nucl_label.(i) nucl_charge.(i) nucl_coord.(i) nucl_coord.(i+nucl_num) nucl_coord.(i+nucl_num+nucl_num) ) done ; let charge = compute_charge () in let mult = compute_multiplicity () in Molecule.of_xyz_string ~charge:charge ~multiplicity:mult !buffer in let print_nuclei () = let molecule = create_molecule () in print_endline (Molecule.to_string molecule) and print_charge () = let molecule = create_molecule () in Printf.printf "%s" (Charge.to_string (Molecule.get_charge molecule)) and print_multiplicity () = let molecule = create_molecule () in Printf.printf "%s" (Multiplicity.to_string (Molecule.get_multiplicity molecule)) and print_electrons () = () in match action with | Basis -> print_basis () | Nuclei -> print_nuclei () | Charge -> print_charge () | Multiplicity -> print_multiplicity () | Electrons -> print_electrons () ;; let run_o ~action ezfio_filename = if (not (Sys.file_exists_exn ezfio_filename)) then failwith (ezfio_filename^" does not exists"); (* Open EZFIO *) Ezfio.set_file ezfio_filename; ;; let command = Command.basic ~summary: "Quantum Package command" ~readme:(fun () -> " Prints data contained into the EZFIO file. Input data : * basis * nucl * charge * mult * elec Output data : * ") spec (fun i o ezfio_file () -> try match (i,o) with | (Some i, None) -> run_i ~action:i ezfio_file | (None, Some o) -> run_o ~action:o ezfio_file | (Some _, Some _) -> raise (Failure "Error : please specify -i or -o but not both.") | (None, None) -> raise (Failure "Error : please specify -i or -o.") with | Failure msg -> print_string ("Error\n"^msg) | _ -> () ) ;; let () = Command.run command ;;