correct direction and pass dx

pyiron · Oct 27, 2023 · a35f79e · a35f79e
1 parent 3862345
commit a35f79e
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/pyiron_contrib/atomistics/atomistics/master/qha.py b/pyiron_contrib/atomistics/atomistics/master/qha.py
@@ -103,7 +103,7 @@ def get_unique_indices(self, positive=True):
     def get_displacements(self, positive=True):
         ind_x, ind_y = self.get_unique_indices(positive=positive)
         displacements = np.zeros((len(ind_x),) + self.structure.positions.shape)
-        displacements[np.arange(len(ind_x)), ind_x, ind_y] = 1
+        displacements[np.arange(len(ind_x)), ind_x, ind_y] = -1 + 2 * positive
         return displacements
 
     @property
@@ -405,6 +405,7 @@ def hessian(self):
                 include_zero_displacement=self.input["include_zero_displacement"],
                 second_order=self.input["second_order"],
                 symprec=self.input["symprec"],
+                dx=self.input["displacement"]
             )
         return self._hessian