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)