open Core.Std;; open Qputils;; open Qptypes;; let test_module () = let basis_channel = let b = "cc-pvdz" in In_channel.create (Qpackage.root^"/data/basis/"^(String.lowercase b)) in let molecule = let xyz_file = "F2.xyz" in Molecule.of_xyz_file xyz_file in let nuclei = molecule.Molecule.nuclei in let basis = (Basis.read_element basis_channel (Atom_number.of_int 1) Element.F) @ (Basis.read_element basis_channel (Atom_number.of_int 2) Element.F) in Long_basis.of_basis basis |> Long_basis.to_string |> print_endline ;; test_module ();