def test_radi(self): grid = gen_grid.Grids(h2o) grid.prune_scheme = None grid.atomic_radii = radi.becke_atomic_radii_adjust(h2o, \ numpy.round(radi.COVALENT_RADII, 2)) grid.radi_method = radi.mura_knowles coord, weight = grid.setup_grids() self.assertAlmostEqual(numpy.linalg.norm(weight), 1804.5437331817291, 9) grid.radi_method = radi.delley coord, weight = grid.setup_grids() self.assertAlmostEqual(numpy.linalg.norm(weight), 1686.3482864673697, 9)
def test_gen_grid(self): grid = gen_grid.Grids(h2o) grid.prune_scheme = None grid.radi_method = radi.gauss_chebyshev grid.becke_scheme = gen_grid.original_becke grid.atomic_radii = radi.becke_atomic_radii_adjust(h2o, \ numpy.round(radi.BRAGG_RADII, 2)) coord, weight = grid.setup_grids() self.assertAlmostEqual(numpy.linalg.norm(coord), 185.91245945279027, 9) self.assertAlmostEqual(numpy.linalg.norm(weight), 1720.1317185648893, 9) grid.becke_scheme = gen_grid.stratmann coord, weight = grid.setup_grids() self.assertAlmostEqual(numpy.linalg.norm(weight), 1730.3692983091271, 9)