Merge changes from branch master

ebcc/cc/uebcc.py

@@ -84,6 +84,7 @@ def ee_eom(self, **kwargs: Any) -> EE_UEOM:
     @staticmethod
     def _convert_mf(mf: SCF) -> UHF:
         """Convert the mean-field object to the appropriate type."""
+        return mf.to_uhf()
         hf = mf.to_uhf()
         if hasattr(mf, "xc"):
             hf.e_tot = hf.energy_tot()

tests/test_RCCSD.py

@@ -493,65 +493,6 @@ def test_t1_amplitudes(self):
         np.testing.assert_almost_equal(a, b, 6)
 
 
-@pytest.mark.reference
-class RCCSD_PySCF_DFT_Tests(unittest.TestCase):
-    """Test RCCSD against the PySCF values with a DFT reference.
-    """
-
-    @classmethod
-    def setUpClass(cls):
-        mol = gto.Mole()
-        mol.atom = "O 0.0 0.0 0.11779; H 0.0 0.755453 -0.471161; H 0.0 -0.755453 -0.471161"
-        #mol.atom = "Li 0 0 0; H 0 0 1.4"
-        mol.basis = "cc-pvdz"
-        mol.verbose = 0
-        mol.build()
-
-        mf = dft.RKS(mol, xc="pbe,pbe")
-        mf = mf.density_fit()
-        mf.conv_tol = 1e-12
-        mf.kernel()
-
-        ccsd_ref = cc.CCSD(mf.to_rhf())
-        ccsd_ref.conv_tol = 1e-10
-        ccsd_ref.conv_tol_normt = 1e-14
-        ccsd_ref.max_cycle = 200
-        ccsd_ref.kernel()
-        ccsd_ref.solve_lambda()
-
-        ccsd = REBCC(
-                mf,
-                ansatz="CCSD",
-                log=NullLogger(),
-        )
-        ccsd.options.e_tol = 1e-10
-        eris = ccsd.get_eris()
-        ccsd.kernel(eris=eris)
-        ccsd.solve_lambda(eris=eris)
-
-        cls.mf, cls.ccsd_ref, cls.ccsd, cls.eris = mf, ccsd_ref, ccsd, eris
-
-    @classmethod
-    def teardownclass(cls):
-        del cls.mf, cls.ccsd_ref, cls.ccsd, cls.eris
-
-    def test_converged(self):
-        self.assertTrue(self.ccsd.converged)
-        self.assertTrue(self.ccsd.converged_lambda)
-        self.assertTrue(self.ccsd_ref.converged)
-        self.assertTrue(self.ccsd_ref.converged_lambda)
-
-    def test_energy(self):
-        a = self.ccsd_ref.e_tot
-        b = self.ccsd.e_tot
-        self.assertAlmostEqual(a, b, 7)
-
-    def test_t1_amplitudes(self):
-        a = self.ccsd_ref.t1
-        b = self.ccsd.t1
-        np.testing.assert_almost_equal(a, b, 6)
-
-
 if __name__ == "__main__":
     print("Tests for RCCSD")
     unittest.main()