def test_li(self):
bfs = basisset(li,'sto-3g')
hamiltonian = uhf(bfs)
iterator = USCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -7.315525981280, 6)
def test_oh(self):
bfs = basisset(oh,'sto-3g')
hamiltonian = uhf(bfs)
iterator = USCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -74.360233544941, 4)
def test_CF3(self):
"""CF3 radical"""
CF3 = read_xyz('./molfiles/CF3.xyz')
bfs = basisset(CF3,'sto-3g')
hamiltonian = cuhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = USCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -331.480688906400, 5)
def test_CH3(self):
"""CH3 radical"""
CH3 = read_xyz('./molfiles/CH3.xyz')
bfs = basisset(CH3,'sto-3g')
hamiltonian = cuhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = USCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
self.assertAlmostEqual(iterator.energy, -38.952023222533, 5)