diff --git a/pyscf/pbc/scf/test/test_hf.py b/pyscf/pbc/scf/test/test_hf.py index b4f05eff2e..fe3387468b 100644 --- a/pyscf/pbc/scf/test/test_hf.py +++ b/pyscf/pbc/scf/test/test_hf.py @@ -268,11 +268,11 @@ def test_rhf_0d(self): [0, (1.0, 1.0)], [0, (1.2, 1.0)]]}) mol = cell.to_mol() - mf = scf.RHF(mol).run() + mf = mol.RHF().run() eref = mf.kernel() mf = cell.RHF() - mf.with_df = df.AFTDF(cell) + mf.with_df = pdf.AFTDF(cell) e1 = mf.kernel() self.assertAlmostEqual(eref, -4.165713858819728, 8) self.assertAlmostEqual(e1, eref, 4) @@ -295,12 +295,12 @@ def test_rhf_0d(self): cell.a = numpy.eye(3) cell.dimension = 0 cell.build() - mf = pbcscf.RHF(cell) - mf.with_df = df.AFTDF(cell) + mf = pscf.RHF(cell) + mf.with_df = pdf.AFTDF(cell) mf.run() mol = cell.to_mol() - mf1 = scf.RHF(mol).run() + mf1 = mol.RHF().run() self.assertAlmostEqual(mf1.e_tot, -5.66198034773817, 8) self.assertAlmostEqual(mf1.e_tot, mf.e_tot, 4) diff --git a/pyscf/scf/test/test_addons.py b/pyscf/scf/test/test_addons.py index ce9b90f8ac..f0d0da2ec6 100644 --- a/pyscf/scf/test/test_addons.py +++ b/pyscf/scf/test/test_addons.py @@ -448,6 +448,7 @@ def test_rohf_smearing(self): myhf_s = addons.smearing_(myhf_s, sigma=0.01, method='fermi', fix_spin=True) myhf_s.sigma = 0.1 myhf_s.fix_spin = False + myhf_s.conv_tol = 1e-7 myhf_s.kernel() self.assertAlmostEqual(myhf_s.e_tot, -243.086989253, 5) self.assertAlmostEqual(myhf_s.entropy, 17.11431, 4)