QCaml/run_integrals.ml

let out_file   : string option ref = ref None


let speclist = [
  ( "-b" , Arg.String Basis.set_file ,
    "File containing the atomic basis set") ;
  ( "-c" , Arg.String Nuclei.set_file ,
    "File containing the nuclear coordinates") ;
  ( "-o" , Arg.String (fun x -> out_file := Some x) ,
    "Output file") ;
]

let run ~out =
  (*
  let gc = Gc.get () in
  Gc.set { gc with minor_heap_size=(262144 / 16) };
  *)
  let out_file = 
    match out with 
    | None -> raise (Invalid_argument "Output file should be specified with -o")
    | Some x -> x
  in

  let nuclei = Lazy.force Nuclei.nuclei in
  print_endline @@ Nuclei.to_string nuclei;

  let basis = Lazy.force Basis.basis in
  print_endline @@ Basis.to_string basis;

  ERI.to_file ~filename:(out_file^".eri") basis
(*
  Overlap.to_file ~filename:(out_file^".overlap") basis
  *)


let () =
  let usage_msg = "Available options:" in
  Arg.parse speclist (fun _ -> ()) usage_msg;
  run ~out:!out_file