def test_H2O(self):
bfs = basisset(h2o,'cc-pvdz')
hamiltonian=rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
nvirt = len(bfs)-h2o.nocc()
emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, h2o.nocc(), nvirt)
self.assertAlmostEqual(emp2, -0.206440187835, 6)
def test_H2O(self):
bfs = basisset(h2o,'cc-pvdz')
hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals)
iterator = SCFIterator(hamiltonian)
iterator.converge()
self.assertTrue(iterator.converged)
nvirt = len(bfs)-h2o.nocc()
eccsd = ccsd(hamiltonian, iterator.orbs, iterator.orbe, h2o.nocc(), nvirt)
self.assertAlmostEqual(eccsd, -0.215438874234570, 7)
