def test_h2o_averaging(self):
bfs = basisset(h2o,'sto-3g')
hamiltonian = rhf(bfs)
iterator = AveragingIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -74.959857776754, 5)
def test_lih_averaging(self):
bfs = basisset(lih,'sto-3g')
hamiltonian = rhf(bfs)
iterator = AveragingIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -7.860746149768, 6)