Merge pull request #1449 from dongsenfo/nmr

NMR symmetrize tensor update
materialsproject · May 9, 2019 · 50e71ec · 50e71ec
2 parents f79a23c + ab35f54
commit 50e71ec
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/pymatgen/analysis/nmr.py b/pymatgen/analysis/nmr.py
@@ -67,7 +67,7 @@ def principal_axis_system(self):
         Returns a chemical shielding tensor aligned to the principle axis system
         so that only the 3 diagnol components are non-zero
         """
-        return ChemicalShielding(np.diag(np.sort(np.linalg.eigvals(self))))
+        return ChemicalShielding(np.diag(np.sort(np.linalg.eigvals(self.symmetrized))))
 
     @property
     def haeberlen_values(self):

diff --git a/pymatgen/analysis/tests/test_nmr.py b/pymatgen/analysis/tests/test_nmr.py
@@ -20,7 +20,7 @@ def test_principal_axis_system(self):
 
         cs = ChemicalShielding(np.arange(9).reshape((3, 3)))
         self.assertArrayAlmostEqual(np.diag(cs.principal_axis_system),
-                                    [-1.3484692e+00, -1.1543332e-15,  1.3348469e+01], decimal=5)
+                                    [-1.74596669e+00, -1.53807726e-15, 1.37459667e+01], decimal=5)
 
     def test_notations(self):
         cs = ChemicalShielding.from_maryland_notation(