Beispiel #1
0
 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)
Beispiel #2
0
 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)