Update tests

sunqm · Oct 16, 2023 · b0bd69d · b0bd69d
1 parent e548e9f
commit b0bd69d
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Showing 2 changed files with 6 additions and 5 deletions.
diff --git 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
@@ -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)