open Qptypes;; let test_ao () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Ao_basis.read () with | Some x -> x | None -> assert false in print_endline (Input.Ao_basis.to_string b); print_endline (Input.Ao_basis.to_rst b |> Rst_string.to_string); ;; let test_bielec_intergals () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Bielec_integrals.read () with | Some x -> x | None -> assert false in let output = Input.Bielec_integrals.to_string b in print_endline output; let rst = Input.Bielec_integrals.to_rst b in let b2 = match Input.Bielec_integrals.of_rst rst with | Some x -> x | None -> assert false in if (b = b2) then print_endline "OK" else print_endline "rst failed"; ;; let test_bitmasks () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Bitmasks.read () with | Some x -> x | None -> assert false in print_endline (Input.Bitmasks.to_string b); ;; let test_cis () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Cis_dressed.read () with | Some x -> x | None -> assert false in print_endline (Input.Cis_dressed.to_string b); ;; let test_dets () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Determinants.read () with | Some x -> x | None -> assert false in print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ; print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ; let rst = Input.Determinants.to_rst b in let b2 = match Input.Determinants.of_rst rst with | Some x -> x | None -> assert false in if (b2 = b) then print_endline "OK" else print_endline "Failed" ;; let test_cisd_sc2 () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Cisd_sc2.read () with | Some x -> x | None -> assert false in print_endline (Input.Cisd_sc2.to_string b); let rst = Input.Cisd_sc2.to_rst b in let b2 = match Input.Cisd_sc2.of_rst rst with | Some x -> x | None -> assert false in if (b = b2) then print_endline "OK" else print_endline "rst failed"; ;; let test_electrons () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Electrons.read () with | Some x -> x | None -> assert false in print_endline (Input.Electrons.to_string b); let rst = Input.Electrons.to_rst b in let b2 = match Input.Electrons.of_rst rst with | Some x -> x | None -> assert false in if (b = b2) then print_endline "OK" else print_endline "Failed in rst" ;; let test_fci () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Full_ci.read () with | Some x -> x | None -> assert false in print_endline (Input.Full_ci.to_string b); let rst = Input.Full_ci.to_rst b in let b2 = match Input.Full_ci.of_rst rst with | Some x -> x | None -> assert false in print_endline (Input.Full_ci.to_string b); if (b = b2) then print_endline "OK" else print_endline "Failed in rst" ;; let test_hf () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Hartree_fock.read () with | Some x -> x | None -> assert false in print_endline (Input.Hartree_fock.to_string b); let rst = Input.Hartree_fock.to_rst b in let b2 = match Input.Hartree_fock.of_rst rst with | Some x -> x | None -> assert false in print_endline (Input.Hartree_fock.to_string b); if (b = b2) then print_endline "OK" else print_endline "Failed in rst" ;; let test_mo () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Mo_basis.read () with | Some x -> x | None -> assert false in print_endline (Input.Mo_basis.to_string b); ;; let test_nucl () = Ezfio.set_file "F2.ezfio" ; let b = match Input.Nuclei.read () with | Some x -> x | None -> assert false in let rst = Input.Nuclei.to_rst b in let b2 = match Input.Nuclei.of_rst rst with | Some x -> x | None -> assert false in print_endline (Input.Nuclei.to_string b); if (b = b2) then print_endline "OK" else print_endline "Failed in rst" ;; (* test_ao ();; test_bitmasks (); test_cis (); test_cisd_sc2 (); test_dets (); test_hf ();; test_mo ();; test_nucl (); test_bielec_intergals ();; test_electrons(); *) test_dets ();