QuantumPackage/ocaml/qp_print_basis.ml

open Qptypes

let basis () =
  let ezfio_filename =
    Sys.argv.(1)
  in
  if (not (Sys.file_exists 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 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 ezfio_filename)) then
    failwith "Error reading EZFIO file";
  Ezfio.set_file ezfio_filename;
  let psi_det =
    Input.Determinants_by_hand.read ()
  in
  match psi_det with
  | Some psi_det -> 
      Input.Determinants_by_hand.to_rst psi_det
      |> Rst_string.to_string
      |> print_endline
  | None -> ()



let () =
  basis ();
  mo ()
  (* psi_det () *)