@@ -0,0 +1,1028 @@
+import scipy%0Aimport numpy%0A#!/usr/bin/env python%0A#%0A# Author: Qiming Sun %3Cosirpt.sun@gmail.com%3E%0A#%0A%0Aimport unittest%0Aimport pyscf.pbc.gto as pbcgto%0Afrom pyscf.pbc import dft as pdft%0Afrom pyscf.pbc import tools as ptools%0A%0A%0Acell = pbcgto.Cell()%0Acell.atom = '''%0AC 0              0              0%0AC 1.685068785275 1.685068785275 1.685068785275'''%0Acell.a = '''%0A0.000000000, 3.370137571, 3.370137571%0A3.370137571, 0.000000000, 3.370137571%0A3.370137571, 3.370137571, 0.000000000%0A'''%0Acell.basis = 'gth-szv'%0Acell.unit = 'B'%0Acell.pseudo = 'gth-pade'%0Acell.gs = %5B12%5D*3%0Acell.verbose = 0%0Acell.build()%0A%0A%0Aclass KnowValues(unittest.TestCase):%0A    def test_gamma_vs_ks(self):%0A        mf = pdft.KRKS(cell)%0A        mf.kpts = cell.make_kpts(%5B1,1,3%5D)%0A        ek = mf.kernel()%0A%0A        scell = ptools.super_cell(cell, %5B1,1,3%5D)%0A        scell.gs = %5B12,12,36%5D%0A        mf = pdft.RKS(scell)%0A        eg = mf.kernel()%0A        self.assertAlmostEqual(ek, eg/3, 5)%0A%0A%0Aif __name__ == '__main__':%0A    print(%22Full Tests for gamma point vs k-points%22)%0A    unittest.main()%0A%0A

Add dft test