diff --git a/gpu4pyscf/solvent/hessian/pcm.py b/gpu4pyscf/solvent/hessian/pcm.py index 0af6ae81..587b7de0 100644 --- a/gpu4pyscf/solvent/hessian/pcm.py +++ b/gpu4pyscf/solvent/hessian/pcm.py @@ -280,6 +280,8 @@ def make_h1(self, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): h1aoa[i0] += dva[i0] h1aob[i0] += dvb[i0] return h1aoa, h1aob + else: + raise NotImplementedError('Base object is not supported') def _finalize(self): # disable _finalize. It is called in grad_method.kernel method # where self.de was not yet initialized. diff --git a/gpu4pyscf/solvent/hessian/smd.py b/gpu4pyscf/solvent/hessian/smd.py index ecee95dd..cbeef82e 100644 --- a/gpu4pyscf/solvent/hessian/smd.py +++ b/gpu4pyscf/solvent/hessian/smd.py @@ -307,7 +307,8 @@ def make_h1(self, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None): h1aoa[i0] += dva[i0] h1aob[i0] += dvb[i0] return h1aoa, h1aob - + else: + raise NotImplementedError('Base object is not supported') def _finalize(self): # disable _finalize. It is called in grad_method.kernel method # where self.de was not yet initialized.