Fixed warning-msg

lcmd-epfl · Apr 29, 2024 · 7ffc813 · 7ffc813
1 parent 494c9dd
commit 7ffc813
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/qstack/spahm/guesses.py b/qstack/spahm/guesses.py
@@ -59,7 +59,7 @@ def SAD(mol, func):
       fock = hc + vhf
   else:
       fock = hc + vhf[0]
-      if numpy.array_equal(vhf[0], vhf[1]):
+      if not numpy.array_equal(vhf[0], vhf[1]):
         msg = f'The effective potential ({func}) return different alpha and beta matrix components from atomicHF DM'
         warnings.warn(msg)
   return fock