@@ -0,0 +1,514 @@
+#!/usr/bin/env python%0A%0A'''%0AGKS for general spin-orbital Kohn-Sham method.%0A%0ASee also pyscf/examples/scf/02-ghf.py%0A'''%0A%0Afrom pyscf import gto, dft%0A%0A#%0A# 1. real GKS%0A#%0Amol = gto.M(%0A    atom = '''%0AO 0 0      0%0AH 0 -2.757 2.587%0AH 0  2.757 2.587''',%0A    basis = 'ccpvdz',%0A    charge = 1,%0A    spin = 1  # = 2S = spin_up - spin_down%0A)%0A%0Amf = dft.GKS(mol)%0Amf.xc = 'camb3lyp'%0Amf.kernel()%0A%0A#%0A# 2. complex GKS%0A#%0Amf = dft.GKS(mol)%0Amf.xc = 'camb3lyp'%0Adm = mf.get_init_guess() + 0j%0Adm%5B0,:%5D += .1j%0Adm%5B:,0%5D -= .1j%0Amf.kernel(dm0=dm)%0A%0A

Add GKS example