Fix df-grad for UHF when symmetry is enabled (issue pyscf#2054)

sunqm · Feb 3, 2024 · 4437ce0 · 4437ce0
1 parent 0e0345b
commit 4437ce0
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Showing 3 changed files with 5 additions and 4 deletions.
diff --git a/pyscf/df/grad/rhf.py b/pyscf/df/grad/rhf.py
@@ -342,6 +342,9 @@ def _decompose_rdm1 (mf_grad, mol, dm):
     if hasattr (dm, 'mo_coeff') and hasattr (dm, 'mo_occ'):
         mo_coeff = dm.mo_coeff
         mo_occ = dm.mo_occ
+        if getattr(mo_occ, 'ndim', None) == 1: # RHF orbitals
+            mo_coeff = [mo_coeff]
+            mo_occ = [mo_occ]
     else:
         s0 = mol.intor ('int1e_ovlp')
         mo_occ = []
@@ -352,10 +355,7 @@ def _decompose_rdm1 (mf_grad, mol, dm):
             mo_occ.append (n)
             mo_coeff.append (c)
         mo_occ = numpy.stack (mo_occ, axis=0)
-    nmo = mo_occ.shape[-1]
 
-    mo_coeff = numpy.asarray(mo_coeff).reshape(-1,nao,nmo)
-    mo_occ   = numpy.asarray(mo_occ).reshape(-1,nmo)
     orbor = []
     orbol = []
     for i in range(nset):

diff --git a/pyscf/df/test/test_df_grad.py b/pyscf/df/test/test_df_grad.py
@@ -90,6 +90,7 @@ def test_uhf_grad(self):
             ['O' , (0. , 0.     , 0.)],
             [1   , (0. , -0.757 , 0.587)],
             [1   , (0. , 0.757  , 0.587)] ]
+        mol.symmetry = True
         mol.verbose = 0
         mol.basis = '631g'
         mol.spin = 2

diff --git a/pyscf/scf/uhf_symm.py b/pyscf/scf/uhf_symm.py
@@ -530,7 +530,7 @@ def _finalize(self):
             mo_b = lib.tag_array(self.mo_coeff[1][:,idxb], orbsym=orbsymb,
                                  degen_mapping=degen_b)
         self.mo_coeff = (mo_a, mo_b)
-        self.mo_occ = (self.mo_occ[0][idxa], self.mo_occ[1][idxb])
+        self.mo_occ = numpy.asarray([self.mo_occ[0][idxa], self.mo_occ[1][idxb]])
         if self.chkfile:
             chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
                              self.mo_coeff, self.mo_occ, overwrite_mol=False)