def test_CH4(self): bfs = basisset(ch4,'cc-pvdz') hamiltonian=rhf(bfs, twoe_factory=libint_twoe_integrals) iterator = SCFIterator(hamiltonian) iterator.converge() self.assertTrue(iterator.converged) nvirt = len(bfs)-ch4.nocc() emp2 = mp2(hamiltonian, iterator.orbs, iterator.orbe, ch4.nocc(), nvirt) self.assertAlmostEqual(emp2, -0.166640105042, 5)
def test_CH4(self): bfs = basisset(ch4,'cc-pvdz') hamiltonian = rhf(bfs, twoe_factory=libint_twoe_integrals) iterator = SCFIterator(hamiltonian) iterator.converge() self.assertTrue(iterator.converged) nvirt = len(bfs)-ch4.nocc() eccsd = ccsd(hamiltonian, iterator.orbs, iterator.orbe, ch4.nocc(), nvirt) self.assertAlmostEqual(eccsd, -0.189626419684193, 7)