Added description of force constant units to be supplied

ttadano · May 9, 2022 · b09631c · b09631c
1 parent 4d69a20
commit b09631c
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/python/alm/fcsxml.py b/python/alm/fcsxml.py
@@ -181,6 +181,7 @@ def set_force_constants(self, fc_values, fc_indices):
         ----------
         fc_values: array_like, dtype='float', shape=(num_fc)
             Array of force constant values to write in an alamode XML file.
+            The unit of fc_values should be Rydberg/bohr**fc_order.
 
         fc_indices: array_like, dtype='int', shape=(num_fc, fc_order + 1)
             Array of flattened indices 3 * index_atom + index_xyz of the