diff --git a/pyscf/mcpdft/test/test_mcpdft.py b/pyscf/mcpdft/test/test_mcpdft.py index 70cb7d82..b6b3e4e6 100644 --- a/pyscf/mcpdft/test/test_mcpdft.py +++ b/pyscf/mcpdft/test/test_mcpdft.py @@ -576,7 +576,7 @@ def test_scanner(self): e_tot = mc_scan(mol0) e_states_fp = lib.fp(np.sort(mc_scan.e_states)) e_states_fp_ref = lib.fp(np.sort(mc0.e_states)) - self.assertAlmostEqual(e_tot, mc0.e_tot, delta=1e-6) + self.assertAlmostEqual(e_tot, mc0.e_tot, delta=2e-6) self.assertAlmostEqual(e_states_fp, e_states_fp_ref, delta=5e-6) mc2 = mcpdft.CASCI(mcp1[1][0], "tPBE", 5, 2) mc2.fcisolver.nroots = 5