def test_LiH(self):
bfs = basisset(lih,'cc-pvdz')
hamiltonian=rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
nvirt = len(bfs)-lih.nocc()
emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, lih.nocc(), nvirt)
self.assertAlmostEqual(emp2, -0.023948620832, 5)
def test_LiH(self):
bfs = basisset(lih,'cc-pvdz')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
nvirt = len(bfs)-lih.nocc()
eccsd = ccsd(hamiltonian, iterator.orbs, iterator.orbe, lih.nocc(), nvirt)
self.assertAlmostEqual(eccsd, -0.032399770519793, 7)