Python density_fit示例

示例#1

 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)

示例#2

文件： test_h2o.py 项目： raybrad/pyscf

 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)