Loosen test tolerance of mcpdft scanner

pyscf · Sep 27, 2024 · c85a2d1 · c85a2d1
1 parent fbe78aa
commit c85a2d1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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