diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index dda310a5..746a21a2 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -88,6 +88,7 @@ let run ?o b c m xyz_file = let long_basis = Long_basis.of_basis basis in let ao_num = List.length long_basis in Ezfio.set_ao_basis_ao_num ao_num; + Ezfio.set_ao_basis_ao_basis b; let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc) and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Atom_number.to_int n) and ao_power=