let test_ao () = Ezfio.set_file "F2.ezfio" ; let b = Input.Ao_basis.read () in print_endline (Input.Ao_basis.debug b); print_endline (Input.Ao_basis.to_string b); ;; let test_bielec_intergals () = Ezfio.set_file "F2.ezfio" ; let b = Input.Bielec_integrals.read () in let output = Input.Bielec_integrals.to_string b in print_endline output; let b2 = Input.Bielec_integrals.of_string output in if (b = b2) then print_endline "OK" else print_endline "b <> b2" ; ;; let test_bitmasks () = Ezfio.set_file "F2.ezfio" ; let b = Input.Bitmasks.read () in print_endline (Input.Bitmasks.to_string b); ;; let test_cis () = Ezfio.set_file "F2.ezfio" ; let b = Input.Cis_dressed.read () in print_endline (Input.Cis_dressed.to_string b); ;; let test_dets () = Ezfio.set_file "F2.ezfio" ; let b = Input.Determinants.read () in (*print_endline (Input.Determinants.debug b);*) print_endline (Input.Determinants.to_string b); ;; let test_cisd_sc2 () = Ezfio.set_file "F2.ezfio" ; let b = Input.Cisd_sc2.read () in print_endline (Input.Cisd_sc2.to_string b); ;; let test_electrons () = Ezfio.set_file "F2.ezfio" ; let b = Input.Electrons.read () in print_endline (Input.Electrons.to_string b); ;; let test_fci () = Ezfio.set_file "F2.ezfio" ; let b = Input.Full_ci.read () in print_endline (Input.Full_ci.to_string b); ;; let test_hf () = Ezfio.set_file "F2.ezfio" ; let b = Input.Hartree_fock.read () in print_endline (Input.Hartree_fock.to_string b); ;; let test_mo () = Ezfio.set_file "F2.ezfio" ; let b = Input.Mo_basis.read () in print_endline (Input.Mo_basis.debug b); ;; let test_nucl () = Ezfio.set_file "F2.ezfio" ; let b = Input.Nuclei.read () in print_endline (Input.Nuclei.to_string b); ;; (* test_ao ();; test_bielec_intergals ();; test_bitmasks (); test_cis (); test_cisd_sc2 (); test_dets (); test_hf ();; test_mo ();; test_nucl (); *) test_mo();;