def test_nr_symm_b88vwn_df(self):
method = dft.density_fit(dft.RKS(h2osym))
method.grids.prune = dft.gen_grid.treutler_prune
method.grids.atom_grid = {
"H": (50, 194),
"O": (50, 194),
}
method.xc = 'b88, vwn'
self.assertAlmostEqual(method.scf(), -76.690346887915879, 9)
def test_nr_symm_b88vwn_df(self):
method = dft.density_fit(dft.RKS(h2osym))
method.grids.prune_scheme = dft.gen_grid.treutler_prune
method.grids.atom_grid = {"H": (50, 194), "O": (50, 194),}
method.xc = 'b88, vwn'
self.assertAlmostEqual(method.scf(), -76.690346887915879, 9)