improve numerical stability of get_equivalent_displacement

wolearyc · Aug 9, 2024 · 231f668 · 231f668
1 parent 86f9d33
commit 231f668
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/ramannoodle/symmetry/__init__.py b/ramannoodle/symmetry/__init__.py
@@ -88,6 +88,8 @@ def get_equivalent_displacements(
 
         """
         displacement = symmetry_utils.apply_pbc_displacement(displacement)
+        # Scale the displacement for numerical reasons.
+        displacement = displacement / (np.linalg.norm(displacement) * 10)
 
         ref_positions = symmetry_utils.displace_fractional_positions(
             self._fractional_positions, displacement