Update tests

sunqm · Dec 6, 2024 · 8d03a6a · 8d03a6a
1 parent 8e29fab
commit 8d03a6a
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Showing 4 changed files with 7 additions and 3 deletions.
diff --git a/pyscf/qmmm/test/test_itrf.py b/pyscf/qmmm/test/test_itrf.py
@@ -109,7 +109,7 @@ def test_casci(self):
 
         mf = scf.RHF(mol).run(conv_tol=1e-10)
         mc = itrf.add_mm_charges(mcscf.CASCI(mf, 4, 4), coords, charges).run()
-        self.assertAlmostEqual(mc.e_tot, -75.98156095286714, 8)
+        self.assertAlmostEqual(mc.e_tot, -75.98156095286714, 7)
 
     def test_casscf(self):
         mol = gto.Mole()

diff --git a/pyscf/scf/dhf.py b/pyscf/scf/dhf.py
@@ -740,6 +740,9 @@ def x2c1e(self):
         from pyscf.x2c import x2c
         x2chf = x2c.UHF(self.mol)
         x2chf.__dict__.update(self.__dict__)
+        x2chf.mo_energy = None
+        x2chf.mo_coeff = None
+        x2chf.mo_occ = None
         return x2chf
     x2c = x2c1e
 

diff --git a/pyscf/scf/test/test_addons.py b/pyscf/scf/test/test_addons.py
@@ -276,7 +276,7 @@ def test_dynamic_level_shift(self):
         mf.max_cycle = 2
         mf.diis = False
         mf.kernel()
-        self.assertAlmostEqual(mf.scf(), -71.6072956194109, 5)
+        self.assertAlmostEqual(mf.e_tot, -71.6072956194109, 5)
 
     def test_convert_to_scf(self):
         from pyscf.x2c import x2c

diff --git a/pyscf/scf/test/test_rhf.py b/pyscf/scf/test/test_rhf.py
@@ -302,6 +302,7 @@ def test_input_diis(self):
         mf1.max_cycle = 4
         eref = mf1.kernel()
 
+        mf1 = scf.RHF(mol)
         mf1.diis = adiis
         mf1.max_cycle = 1
         e1 = mf1.kernel()
@@ -808,7 +809,7 @@ def test_uniq_var(self):
         self.assertAlmostEqual(abs(f1 + f1.T).max(), 0, 12)
 
     def test_check_convergence(self):
-        mf1 = n2mf.copy()
+        mf1 = scf.RHF(n2sym)
         mf1.diis = False
         count = [0]
         def check_convergence(envs):