def test_uks_b3lypg(self):
mf = dft.UKS(h2o_n)
mf.run(conv_tol=1e-14, xc='b3lypg')
g = uks.Grad(mf)
self.assertAlmostEqual(lib.finger(g.grad()), -0.1436034999176907, 6)
g.grid_response = True
self.assertAlmostEqual(lib.finger(g.grad()), -0.14360504586558553, 6)
def test_uks_lda(self):
mf = dft.UKS(h2o_p)
mf.run(conv_tol=1e-14, xc='lda,vwn')
g = uks.Grad(mf)
self.assertAlmostEqual(lib.finger(g.grad()), -0.12090786418355501, 6)
g.grid_response = True
self.assertAlmostEqual(lib.finger(g.grad()), -0.12091122603875157, 6)