Abandon ROHF gradients and ROHF hessian (pyscf#2259)

pyscf/df/df_jk.py

@@ -200,6 +200,8 @@ def Hessian(self):
                 return uks.Hessian(self)
             else:
                 return uhf.Hessian(self)
+        elif isinstance(self, scf.rohf.ROHF):
+            raise NotImplementedError
         elif isinstance(self, scf.rhf.RHF):
             if isinstance(self, scf.hf.KohnShamDFT):
                 return rks.Hessian(self)

pyscf/grad/rhf.py

@@ -474,3 +474,4 @@ def make_rdm1e(self, mo_energy=None, mo_coeff=None, mo_occ=None):
 from pyscf import scf
 # Inject to RHF class
 scf.hf.RHF.Gradients = lib.class_as_method(Gradients)
+scf.rohf.ROHF.Gradients = lib.invalid_method('Gradients')

pyscf/grad/rks.py

@@ -622,3 +622,4 @@ def extra_force(self, atom_id, envs):
 
 from pyscf import dft
 dft.rks.RKS.Gradients = dft.rks_symm.RKS.Gradients = lib.class_as_method(Gradients)
+dft.roks.ROKS.Gradients = lib.invalid_method('Gradients')

pyscf/hessian/rhf.py

@@ -618,6 +618,7 @@ class Hessian(HessianBase):
 # Inject to RHF class
 from pyscf import scf
 scf.hf.RHF.Hessian = lib.class_as_method(Hessian)
+scf.rohf.ROHF.Hessian = lib.invalid_method('Hessian')
 
 
 if __name__ == '__main__':

pyscf/hessian/rks.py

@@ -593,3 +593,4 @@ def __init__(self, mf):
 
 from pyscf import dft
 dft.rks.RKS.Hessian = dft.rks_symm.RKS.Hessian = lib.class_as_method(Hessian)
+dft.roks.ROKS.Hessian = dft.rks_symm.ROKS.Hessian = lib.invalid_method('Hessian')