From 4effd2bb5344c3b64d0bf849333e2609471fb478 Mon Sep 17 00:00:00 2001
From: Qiming Sun <osirpt.sun@gmail.com>
Date: Mon, 17 Jun 2024 23:35:07 -0700
Subject: [PATCH] Abandon ROHF gradients and ROHF hessian (#2259)

---
 pyscf/df/df_jk.py    | 2 ++
 pyscf/grad/rhf.py    | 1 +
 pyscf/grad/rks.py    | 1 +
 pyscf/hessian/rhf.py | 1 +
 pyscf/hessian/rks.py | 1 +
 5 files changed, 6 insertions(+)

diff --git a/pyscf/df/df_jk.py b/pyscf/df/df_jk.py
index ffdc94e260..2ac82c243c 100644
--- a/pyscf/df/df_jk.py
+++ b/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)
diff --git a/pyscf/grad/rhf.py b/pyscf/grad/rhf.py
index 749cbfe2be..b2f3706794 100644
--- a/pyscf/grad/rhf.py
+++ b/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')
diff --git a/pyscf/grad/rks.py b/pyscf/grad/rks.py
index 086d2bc862..01c28a8360 100644
--- a/pyscf/grad/rks.py
+++ b/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')
diff --git a/pyscf/hessian/rhf.py b/pyscf/hessian/rhf.py
index fcc15a81e3..60bdce1e66 100644
--- a/pyscf/hessian/rhf.py
+++ b/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__':
diff --git a/pyscf/hessian/rks.py b/pyscf/hessian/rks.py
index 41d12d87aa..a76afaccb9 100644
--- a/pyscf/hessian/rks.py
+++ b/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')