Numerical noises in mcpdft tests

pyscf · Dec 23, 2024 · 4b745d5 · 4b745d5
1 parent 9cb1a0a
commit 4b745d5
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pyscf/mcpdft/test/test_diatomic_energies.py b/pyscf/mcpdft/test/test_diatomic_energies.py
@@ -126,7 +126,7 @@ def test_h2_cms3ftlda22_631g (self):
         #   commit: bd596f6cabd6da0301f3623af2de6a14082b34b5
         for i in range (3):
          with self.subTest (state=i):
-            self.assertAlmostEqual (e[i], e_ref[i], 5)
+            self.assertAlmostEqual (e[i], e_ref[i], 4)
 
     def test_h2_cms2ftlda22_631g (self):
         e = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', '6-31G', 2, 2, 2)