def test_add_adsorbate_atom(self):
zno_slab = Slab(self.zno55.lattice, self.zno55.species,
self.zno55.frac_coords, self.zno55.miller_index,
self.zno55.oriented_unit_cell, 0,
self.zno55.scale_factor)
zno_slab.add_adsorbate_atom([1], 'H', 1)
self.assertEqual(len(zno_slab), 9)
self.assertEqual(str(zno_slab[8].specie), 'H')
self.assertAlmostEqual(zno_slab.get_distance(1, 8), 1.0)
self.assertTrue(zno_slab[8].c > zno_slab[0].c)
m = self.zno55.lattice.matrix
area = np.linalg.norm(np.cross(m[0], m[1]))
self.assertAlmostEqual(zno_slab.surface_area, area)
self.assertEqual(zno_slab.lattice.lengths_and_angles,
self.zno55.lattice.lengths_and_angles)
def test_add_adsorbate_atom(self):
zno_slab = Slab(self.zno55.lattice, self.zno55.species,
self.zno55.frac_coords,
self.zno55.miller_index,
self.zno55.oriented_unit_cell,
0, self.zno55.scale_factor)
zno_slab.add_adsorbate_atom([1], 'H', 1)
self.assertEqual(len(zno_slab), 9)
self.assertEqual(str(zno_slab[8].specie), 'H')
self.assertAlmostEqual(zno_slab.get_distance(1, 8), 1.0)
self.assertTrue(zno_slab[8].c > zno_slab[0].c)
m = self.zno55.lattice.matrix
area = np.linalg.norm(np.cross(m[0], m[1]))
self.assertAlmostEqual(zno_slab.surface_area, area)
self.assertEqual(zno_slab.lattice.lengths_and_angles,
self.zno55.lattice.lengths_and_angles)
