(* Tests *)

let test_localization = 

  let nuclei =
    Particles.Nuclei.of_xyz_string
      "          10
Hydrogen chain, d=1.8 Angstrom
H   -4.286335    0.000000    0.000000
H   -3.333816    0.000000    0.000000
H   -2.381297    0.000000    0.000000
H   -1.428778    0.000000    0.000000
H   -0.476259    0.000000    0.000000
H    0.476259    0.000000    0.000000
H    1.428778    0.000000    0.000000
H    2.381297    0.000000    0.000000
H    3.333816    0.000000    0.000000
H    4.286335    0.000000    0.000000
" in

  let basis_file = "/home/scemama/qp2/data/basis/sto-6g" in

  let ao_basis =
    Ao.Basis.of_nuclei_and_basis_filename ~nuclei basis_file
  in


  let charge = 0 in

  let multiplicity = 1 in

  let simulation =
    Simulation.make ~charge ~multiplicity ~nuclei ao_basis
  in
  
  let hf =
    Mo.Hartree_fock.make ~guess:`Hcore simulation
  in 
  
  let mo_basis =
    Mo.Basis.of_hartree_fock hf
  in

  let localized_mo_basis = 
    Mo.Localization.make
      ~kind:Mo.Localization.Boys
      mo_basis
      [4;5;6;7;8]
    |> Mo.Localization.to_basis
  in

  Format.printf "%a" (Mo.Basis.pp ~start:1 ~finish:10)  localized_mo_basis


(*
open Common
open Alcotest
  let wd = Qcaml.root ^ Filename.dir_sep ^ "test" in
   
let test_xyz molecule length repulsion charge core =
  let xyz = Nuclei.of_xyz_file (wd^Filename.dir_sep^molecule^".xyz") in
  check int "length" length (Array.length xyz);
  check (float 1.e-4) "repulsion" repulsion (Nuclei.repulsion xyz);
  check int "charge" charge (Charge.to_int @@ Nuclei.charge xyz);
  check int "small_core" core (Nuclei.small_core xyz); 
  ()

let tests = [
  "caffeine", `Quick, (fun () -> test_xyz "caffeine" 24 917.0684 102 28);
  "water",    `Quick, (fun () -> test_xyz "water"     3  9.19497  10  2);
]
   *)