Block unused PCM hessian code

bytedance · Dec 6, 2024 · ffdcc83 · ffdcc83
1 parent b7de164
commit ffdcc83
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/gpu4pyscf/solvent/hessian/pcm.py b/gpu4pyscf/solvent/hessian/pcm.py
@@ -83,6 +83,7 @@ def hess_nuc(pcmobj):
     return de
 
 def hess_qv(pcmobj, dm, verbose=None):
+    raise NotImplementedError("PCM analytical hessian is not tested")
     if not pcmobj._intermediates or 'q_sym' not in pcmobj._intermediates:
         pcmobj._get_vind(dm)
     gridslice    = pcmobj.surface['gslice_by_atom']