def test_Unfolding_SC(ph_nacl):
"""Test to reproduce unfoled band structure
Atomic positions are considered as the lattice ponts.
Results are written to "bin-unfolding_to_atoms-test.dat".
This data can be plotted by
% plot_band.py bin-unfolding_to_atoms-test.dat
Increase nd to get better plot.
The test is done with nd=10.
"""
# ph = _get_phonon(ph_nacl)
ph = ph_nacl
nd = 10
qpoints = np.array([[
x,
] * 3 for x in range(nd)]) / float(nd) - 0.5
unfolding_supercell_matrix = np.diag([4, 4, 4])
mapping = np.arange(len(ph.supercell), dtype=int)
unfolding = Unfolding(ph, unfolding_supercell_matrix,
ph.supercell.scaled_positions, mapping, qpoints)
unfolding.run()
weights = _get_weights(unfolding, qpoints)
# _write_weights(weights, "unfolding_to_atoms.dat")
filename_out = os.path.join(data_dir, "bin-unfolding_to_atoms-test.dat")
_compare(weights,
os.path.join(data_dir, "bin-unfolding_to_atoms.dat"),
filename_out=None)
def test_Unfolding_NaCl(ph_nacl):
"""Test to reproduce proper band structure of primitive cell
Results are written to "bin-unfolding-test.dat".
This data can be plotted by
% plot_band.py bin-unfolding-test.dat
Increase nd to get better plot.
The test is done with nd=10.
"""
# ph = _get_phonon(ph_nacl)
ph = ph_nacl
nd = 10
qpoints = np.array([[
x,
] * 3 for x in range(nd)]) / float(nd) - 0.5
unfolding_supercell_matrix = [[-2, 2, 2], [2, -2, 2], [2, 2, -2]]
mapping = np.arange(len(ph.supercell), dtype=int)
unfolding = Unfolding(ph, unfolding_supercell_matrix,
ph.supercell.scaled_positions, mapping, qpoints)
unfolding.run()
weights = _get_weights(unfolding, qpoints)
# _write_weights(weights, "unfolding.dat")
filename_out = os.path.join(data_dir, "bin-unfolding-test.dat")
_compare(weights,
os.path.join(data_dir, "bin-unfolding.dat"),
filename_out=None)
def _prepare_unfolding(self, qpoints, unfolding_supercell_matrix):
supercell = get_supercell(self._cell, np.diag([2, 2, 2]))
phonon = self._get_phonon(supercell)
mapping = range(supercell.get_number_of_atoms())
self._unfolding = Unfolding(phonon, unfolding_supercell_matrix,
supercell.get_scaled_positions(), mapping,
qpoints)
