def show_phono3py_cells(symmetry,
primitive,
supercell,
phonon_primitive,
phonon_supercell,
settings):
print("Spacegroup: %s" % symmetry.get_international_table())
print("-" * 30 + " primitive cell " + "-" * 30)
print_cell(primitive)
print("-" * 32 + " super cell " + "-" * 32)
print_cell(supercell, mapping=primitive.get_supercell_to_primitive_map())
print("-" * 19 + " ratio (supercell for fc)/(primitive) " + "-" * 19)
for vec in np.dot(supercell.get_cell(),
np.linalg.inv(primitive.get_cell())):
print(("%5.2f" * 3) % tuple(vec))
if settings.get_phonon_supercell_matrix() is not None:
print("-" * 19 + " primitive cell for harmonic phonon " + "-" * 20)
print_cell(phonon_primitive)
print("-" * 21 + " supercell for harmonic phonon " + "-" * 22)
print_cell(phonon_supercell,
mapping=phonon_primitive.get_supercell_to_primitive_map())
print("-" * 15 + " ratio (phonon supercell)/(phonon primitive) " +
"-" * 15)
for vec in np.dot(phonon_supercell.get_cell(),
np.linalg.inv(phonon_primitive.get_cell())):
print(("%5.2f" * 3) % tuple(vec))
def show_phono3py_cells(symmetry,
primitive,
supercell,
phonon_primitive,
phonon_supercell,
settings):
print("Spacegroup: %s" % symmetry.get_international_table())
print("-" * 30 + " primitive cell " + "-" * 30)
print_cell(primitive)
print("-" * 32 + " super cell " + "-" * 32)
print_cell(supercell, mapping=primitive.get_supercell_to_primitive_map())
print("-" * 19 + " ratio (supercell for fc)/(primitive) " + "-" * 19)
for vec in np.dot(supercell.get_cell(),
np.linalg.inv(primitive.get_cell())):
print(("%5.2f" * 3) % tuple(vec))
if settings.get_phonon_supercell_matrix() is not None:
print("-" * 19 + " primitive cell for harmonic phonon " + "-" * 20)
print_cell(phonon_primitive)
print("-" * 21 + " supercell for harmonic phonon " + "-" * 22)
print_cell(phonon_supercell,
mapping=phonon_primitive.get_supercell_to_primitive_map())
print("-" * 15 + " ratio (phonon supercell)/(phonon primitive) " +
"-" * 15)
for vec in np.dot(phonon_supercell.get_cell(),
np.linalg.inv(phonon_primitive.get_cell())):
print(("%5.2f" * 3) % tuple(vec))
def print_cells(phonon, unitcell_filename):
print("Crsytal structure is read from \'%s\'." % unitcell_filename)
supercell = phonon.get_supercell()
unitcell = phonon.get_unitcell()
primitive = phonon.get_primitive()
p2p_map = primitive.get_primitive_to_primitive_map()
mapping = np.array(
[p2p_map[x] for x in primitive.get_supercell_to_primitive_map()],
dtype='intc')
s_indep_atoms = phonon.get_symmetry().get_independent_atoms()
p_indep_atoms = mapping[s_indep_atoms]
if unitcell.get_number_of_atoms() == primitive.get_number_of_atoms():
print("-" * 32 + " unit cell " + "-" * 33)
print_cell(primitive, stars=p_indep_atoms)
else:
u2s_map = supercell.get_unitcell_to_supercell_map()
print("-" * 30 + " primitive cell " + "-" * 30)
print_cell(primitive, stars=p_indep_atoms)
print("-" * 32 + " unit cell " + "-" * 33) # 32 + 11 + 33 = 76
u2u_map = supercell.get_unitcell_to_unitcell_map()
u_indep_atoms = [u2u_map[x] for x in s_indep_atoms]
print_cell(unitcell, mapping=mapping[u2s_map], stars=u_indep_atoms)
print("-" * 32 + " super cell " + "-" * 32)
print_cell(supercell, mapping=mapping, stars=s_indep_atoms)
print("-" * 76)
def show_phono3py_cells(symmetry, primitive, supercell, phonon_primitive,
phonon_supercell, settings):
print("Spacegroup: %s" % symmetry.get_international_table())
print("-" * 30 + " primitive cell " + "-" * 30)
print_cell(primitive)
print("-" * 32 + " supercell " + "-" * 33)
print_cell(supercell, mapping=primitive.get_supercell_to_primitive_map())
if settings.get_phonon_supercell_matrix() is not None:
print("-" * 19 + " primitive cell for harmonic phonon " + "-" * 20)
print_cell(phonon_primitive)
print("-" * 21 + " supercell for harmonic phonon " + "-" * 22)
print_cell(phonon_supercell,
mapping=phonon_primitive.get_supercell_to_primitive_map())
print("-" * 76)
def show_phono3py_cells(phono3py: Phono3py, settings):
"""Show crystal structures."""
primitive = phono3py.primitive
supercell = phono3py.supercell
phonon_primitive = phono3py.phonon_primitive
phonon_supercell = phono3py.phonon_supercell
print("-" * 30 + " primitive cell " + "-" * 30)
print_cell(primitive)
print("-" * 32 + " supercell " + "-" * 33)
print_cell(supercell, mapping=primitive.s2p_map)
if settings.phonon_supercell_matrix is not None:
print("-" * 19 + " primitive cell for harmonic phonon " + "-" * 20)
print_cell(phonon_primitive)
print("-" * 21 + " supercell for harmonic phonon " + "-" * 22)
print_cell(phonon_supercell, mapping=phonon_primitive.s2p_map)
print("-" * 76)
def show_phono3py_cells(phono3py, settings):
symmetry = phono3py.symmetry
primitive = phono3py.primitive
supercell = phono3py.supercell
phonon_primitive = phono3py.phonon_primitive
phonon_supercell = phono3py.phonon_supercell
print("Spacegroup: %s" % symmetry.get_international_table())
print("-" * 30 + " primitive cell " + "-" * 30)
print_cell(primitive)
print("-" * 32 + " supercell " + "-" * 33)
print_cell(supercell, mapping=primitive.s2p_map)
if settings.phonon_supercell_matrix is not None:
print("-" * 19 + " primitive cell for harmonic phonon " + "-" * 20)
print_cell(phonon_primitive)
print("-" * 21 + " supercell for harmonic phonon " + "-" * 22)
print_cell(phonon_supercell, mapping=phonon_primitive.s2p_map)
print("-" * 76)