fix: printing debye-dipole-moment (qiskit-community#1057)

* fix: printing debye-dipole-moment * fix copyright * Update qiskit_nature/second_q/problems/electronic_structure_result.py --------- Co-authored-by: Max Rossmannek <[email protected]>
Anthony-Gandon · Feb 10, 2023 · 1ed64c8 · 1ed64c8
1 parent dbe573b
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Showing 3 changed files with 15 additions and 3 deletions.
diff --git a/qiskit_nature/second_q/problems/electronic_structure_result.py b/qiskit_nature/second_q/problems/electronic_structure_result.py
@@ -1,6 +1,6 @@
 # This code is part of Qiskit.
 #
-# (C) Copyright IBM 2020, 2022.
+# (C) Copyright IBM 2020, 2023.
 #
 # This code is licensed under the Apache License, Version 2.0. You may
 # obtain a copy of this license in the LICENSE.txt file in the root directory
@@ -162,6 +162,8 @@ def total_dipole_moment(self) -> Optional[List[float]]:
     def total_dipole_moment_in_debye(self) -> Optional[List[float]]:
         """Returns total dipole of moment in Debye"""
         tdm = self.total_dipole_moment
+        if tdm is None:
+            return None
         return [dip / DEBYE if dip is not None else None for dip in tdm]
 
     @property

diff --git a/releasenotes/notes/fix-debye-dipole-0154e964da22910d.yaml b/releasenotes/notes/fix-debye-dipole-0154e964da22910d.yaml
@@ -0,0 +1,4 @@
+---
+fixes:
+  - |
+    Fixes a bug when printing the :attr:`~qiskit_nature.second_q.problems.ElectronicStructureResult.total_dipole_moment_in_debye` 
diff --git a/test/second_q/problems/test_electronic_structure_result.py b/test/second_q/problems/test_electronic_structure_result.py
@@ -1,6 +1,6 @@
 # This code is part of Qiskit.
 #
-# (C) Copyright IBM 2021, 2022.
+# (C) Copyright IBM 2021, 2023.
 #
 # This code is licensed under the Apache License, Version 2.0. You may
 # obtain a copy of this license in the LICENSE.txt file in the root directory
@@ -12,9 +12,9 @@
 
 """Tests for the ElectronicStructureResult."""
 
-import unittest
 import contextlib
 import io
+import unittest
 from itertools import zip_longest
 from test import QiskitNatureTestCase
 
@@ -80,6 +80,12 @@ def test_print_complex_dipole(self):
         """
         self._assert_printed_result(res)
 
+    def test_print_debye_dipole(self):
+        """Test printing debye dipoles."""
+        res = ElectronicStructureResult()
+        res.computed_dipole_moment = None
+        self.assertIsNone(res.total_dipole_moment_in_debye)
+
 
 if __name__ == "__main__":
     unittest.main()