
anal_freqs = psi4.Vector(3)  #TEST
anal_freqs.set(0, 0, 2170.045)  #TEST
anal_freqs.set(0, 1, 4140.001)  #TEST
anal_freqs.set(0, 2, 4391.065)  #TEST
ref_zpve = 0.024378893351  #TEST
ref_eq_nre = 8.90648922437  #TEST
ref_eq_e = -74.9659011923  #TEST

fd_freqs = get_frequencies()  #TEST
compare_vectors(anal_freqs, fd_freqs, 1, 'Frequencies')  #TEST
compare_values(ref_zpve, get_variable('ZPVE'), 4, 'ZPVE')  #TEST
compare_values(ref_eq_e, get_variable('current energy'), 6, 'SP energy')  #TEST
compare_values(ref_eq_nre, get_active_molecule().nuclear_repulsion_energy(), 6, 'SP NRE')  #TEST
compare_values(ref_eq_nre, h2o.nuclear_repulsion_energy(), 6, 'SP NRE')  #TEST
compare_values(ref_eq_nre, get_variable('nuclear repulsion energy'), 6, 'SP NRE')  #TEST

print_variables()

