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)