From a35f79e3f2010fbf98ea6fdeb1a4967e272622b4 Mon Sep 17 00:00:00 2001
From: samwaseda <o.waseda@mpie.de>
Date: Fri, 27 Oct 2023 09:47:49 +0000
Subject: [PATCH] correct direction and pass dx

---
 pyiron_contrib/atomistics/atomistics/master/qha.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyiron_contrib/atomistics/atomistics/master/qha.py b/pyiron_contrib/atomistics/atomistics/master/qha.py
index b6b689b25..cb3600a7e 100644
--- 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