Exemplo n.º 1
0
 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)
Exemplo n.º 2
0
 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)