def test_roks_lda(self):
mf = dft.ROKS(h2o_p)
mf.run(conv_tol=1e-14, xc='lda,vwn')
g = roks.Grad(mf)
self.assertAlmostEqual(lib.finger(g.grad()), -0.12051785975616186, 6)
g.grid_response = True
self.assertAlmostEqual(lib.finger(g.grad()), -0.12052121736985746, 6)
def test_roks_b3lypg(self):
mf = dft.ROKS(h2o_n)
mf.run(conv_tol=1e-14, xc='b3lypg')
g = roks.Grad(mf)
self.assertAlmostEqual(lib.finger(g.grad()), -0.16655206305717471, 6)
g.grid_response = True
self.assertAlmostEqual(lib.finger(g.grad()), -0.16655364690125929, 6)
def test_roks_b3lypg(self):
mf = dft.ROKS(h2o_n)
mf.run(conv_tol=1e-14, xc='b3lypg')
g = roks.Grad(mf)
self.assertAlmostEqual(lib.finger(g.grad()), -0.14281412906618443, 6)
g.grid_response = True
self.assertAlmostEqual(lib.finger(g.grad()), -0.14281571291026954, 6)