Update fragment.py

BoothGroup · Aug 2, 2023 · c544d12 · c544d12
1 parent 264ef03
commit c544d12
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/vayesta/core/qemb/fragment.py b/vayesta/core/qemb/fragment.py
@@ -865,7 +865,7 @@ def check_occup(mo_coeff, expected):
             # RHF
             atol = self.opts.bath_options['occupation_tolerance']
             if np.ndim(occup[0]) == 0:
-                assert np.allclose(occup, 2*expected, rtol=0, atol=atol)
+                assert np.allclose(occup, 2*expected, rtol=0, atol=2*atol)
             else:
                 assert np.allclose(occup[0], expected, rtol=0, atol=atol)
                 assert np.allclose(occup[1], expected, rtol=0, atol=atol)