add conversion to xx yy zz xy xz yz

popelier-group · Feb 23, 2024 · 0b55403 · 0b55403
1 parent 6aaaec9
commit 0b55403
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/ichor_core_subpackage/ichor/core/multipoles/quadrupole.py b/ichor_core_subpackage/ichor/core/multipoles/quadrupole.py
@@ -344,6 +344,8 @@ def recover_molecular_quadrupole(
             molecular_quadrupole = np.array(
                 unpack_cartesian_quadrupole(molecular_quadrupole)
             )
+            # convert to xx, yy, zz, xy, xz, yz because that is what GAUSSIAN and ORCA use
+            molecular_quadrupole = molecular_quadrupole[[0, 3, 5, 1, 2, 4]]
 
     if include_prefactor:
         molecular_quadrupole = (2 / 3) * molecular_quadrupole