def test_get_band_projection_kpt_9_band_11_gan_3d(file_path): """ Verify if the informations returned about projection in the 11ª band of the 9º kpoint is correct for the 3d GaN. """ filename = file_path("/gan-3d/PROCAR") procar = Procar(filename) kpt_9_band_11_projection = { '1': [0.375, 0.000, 0.000, 0.001, 0.003, 0.007, 0.011, 0.003, 0.034], '2': [0.001, 0.080, 0.080, 0.132, 0.000, 0.000, 0.000, 0.000, 0.000] } band_projection = procar.get_band_projection(9, 11) for atom_index, projections in band_projection.items(): for index, element in enumerate(projections): assert np.isclose(element, kpt_9_band_11_projection[atom_index][index])
def test_get_band_projection_kpt_1_band_5_bn_2d(file_path): """ Verify if the informations returned about projection in the 5ª band of the 1º kpoint is correct for the 2d BN. """ filename = file_path("/bn-2d/PROCAR") procar = Procar(filename) kpt_1_band_5_projection = { '1': [0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000], '2': [0.041, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000] } band_projection = procar.get_band_projection(1, 5) for atom_index, projections in band_projection.items(): for index, element in enumerate(projections): assert np.isclose(element, kpt_1_band_5_projection[atom_index][index])
def test_get_band_projection_kpt_9_band_11_sic_2d(file_path): """ Verify if the informations returned about projection in the 11ª band of the 9º kpoint is correct for the 2d SiC. """ filename = file_path("/sic-2d/PROCAR") procar = Procar(filename) kpt_9_band_11_projection = { '1': [0.051, 0.056, 0.000, 0.058, 0.000, 0.000, 0.000, 0.000, 0.000], '2': [0.089, 0.002, 0.000, 0.001, 0.000, 0.000, 0.000, 0.000, 0.000] } band_projection = procar.get_band_projection(9, 11) for atom_index, projections in band_projection.items(): for index, element in enumerate(projections): assert np.isclose(element, kpt_9_band_11_projection[atom_index][index])