QCaml/run_integrals.ml

let out_file    : string option ref = ref None
let basis_file  : string option ref = ref None
let nuclei_file : string option ref = ref None


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

let run ~out =
  let out_file = 
    match out with 
    | None -> raise (Invalid_argument "Output file should be specified with -o")
    | Some x -> x
  and basis_file = 
    match !basis_file with
    | None -> raise (Invalid_argument "Basis set file should be specified with -b")
    | Some x -> x
  and nuclei_file = 
    match !nuclei_file with
    | None -> raise (Invalid_argument "Coordinate file should be specified with -x")
    | Some x -> x
  in

  let f12 = F12.gaussian_geminal 1.0 in
  let s =
    Simulation.of_filenames ~nuclei:nuclei_file ~f12 basis_file 
  in

  print_endline @@ Nuclei.to_string @@ Simulation.nuclei s;
  print_endline "Nuclear repulsion : ";
  print_float @@ Simulation.nuclear_repulsion s; print_newline ();
  print_endline @@ Basis.to_string  @@ Simulation.basis s;

  let ao_basis = Simulation.ao_basis s in
  let overlap  = AOBasis.overlap  ao_basis in
  let eN_ints  = AOBasis.eN_ints  ao_basis in
  let kin_ints = AOBasis.kin_ints ao_basis in
  let ee_ints  = AOBasis.ee_ints  ao_basis in
  Overlap.to_file ~filename:(out_file^".overlap") overlap;
  NucInt.to_file ~filename:(out_file^".nuc") eN_ints;
  KinInt.to_file ~filename:(out_file^".kin") kin_ints;
  ERI.to_file ~filename:(out_file^".eri") ee_ints;
  let f12_ints  = AOBasis.f12_ints ao_basis in
  F12.to_file ~filename:(out_file^".f12") f12_ints;
  ()


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