diff --git a/pyscf/cc/test/test_uccsd.py b/pyscf/cc/test/test_uccsd.py index a05f3bb4de..3a61ee993a 100644 --- a/pyscf/cc/test/test_uccsd.py +++ b/pyscf/cc/test/test_uccsd.py @@ -726,7 +726,21 @@ def test_ao2mo(self): self.assertAlmostEqual(abs(eri_incore.OVoo - eri_outcore.OVoo).max(), 0, 12) self.assertAlmostEqual(abs(eri_incore.OVvo - eri_outcore.OVvo).max(), 0, 12) self.assertAlmostEqual(abs(eri_incore.OVvv - eri_outcore.OVvv).max(), 0, 12) - + + def test_damping(self): + mol = gto.M( + atom = 'H 0 0 0; F 0 0 1.1', # in Angstrom + basis = 'ccpvdz', + spin=1, + charge=-1, + symmetry = True, + verbose = 0 + ) + mf = scf.UHF(mol).run() + mycc = cc.UCCSD(mf) + mycc.iterative_damping = 0.5 + mycc.run() + self.assertAlmostEqual(mycc.e_tot, -100.07710261186985, 7) if __name__ == "__main__": print("Full Tests for UCCSD")