open Core open Qptypes let basis () = let ezfio_filename = Sys.argv.(1) in if (not (Sys.file_exists_exn ezfio_filename)) then failwith "Error reading EZFIO file"; Ezfio.set_file ezfio_filename; let basis = match Input.Ao_basis.read () with | Some basis -> basis | _ -> failwith "Error reading basis set" in Input.Ao_basis.to_rst basis |> Rst_string.to_string |> print_endline let mo () = let ezfio_filename = Sys.argv.(1) in if (not (Sys.file_exists_exn ezfio_filename)) then failwith "Error reading EZFIO file"; Ezfio.set_file ezfio_filename; let mo_coef = match Input.Mo_basis.read () with | Some mo_coef -> mo_coef | _ -> failwith "Error reading the mo set" in Input.Mo_basis.to_rst mo_coef |> Rst_string.to_string |> print_endline let psi_det () = let ezfio_filename = Sys.argv.(1) in if (not (Sys.file_exists_exn ezfio_filename)) then failwith "Error reading EZFIO file"; Ezfio.set_file ezfio_filename; let psi_det = Input.Determinants_by_hand.read () in Input.Determinants_by_hand.to_rst psi_det |> Rst_string.to_string |> print_endline let () = basis (); mo () (* psi_det () *)