def test_inertia_momentum(self): mol1 = gto.Mole() mol1.atom = mol0.atom mol1.nucmod = 'G' mol1.verbose = 5 mol1.nucprop = {'H': {'mass': 3}} mol1.output = '/dev/null' mol1.build(False, False) self.assertAlmostEqual(lib.fp(gto.inertia_moment(mol1)), 2.139593709454326, 9) mass = mol0.atom_mass_list(isotope_avg=True) self.assertAlmostEqual(lib.fp(gto.inertia_moment(mol1, mass)), 2.1549269955776205, 9)
def test_inertia_momentum(self): mol1 = gto.Mole() mol1.atom = mol0.atom mol1.nucmod = 'G' mol1.verbose = 5 mol1.nucprop = {'H': {'mass': 3}} mol1.output = '/dev/null' mol1.build(False, False) self.assertAlmostEqual(lib.finger(gto.inertia_moment(mol1)), 2.139593709454326, 9) mass = mol0.atom_mass_list(isotope_avg=True) self.assertAlmostEqual(lib.finger(gto.inertia_moment(mol1, mass)), 2.1549269955776205, 9)