def test_get_grid_point_from_address(self):
self._mesh = (10, 10, 10)
print("Compare get_grid_point_from_address from spglib and that "
"written in python")
print("with mesh numbers [%d %d %d]" % self._mesh)
for address in list(np.ndindex(self._mesh)):
gp_spglib = get_grid_point_from_address(address, self._mesh)
gp_py = get_grid_point_from_address_py(address, self._mesh)
# print("%s %d %d" % (address, gp_spglib, gp_py))
self.assertEqual(gp_spglib, gp_py)
def get_phono3py_configurations(settings):
primitive_matrix = settings.get_primitive_matrix()
supercell_matrix = settings.get_supercell_matrix()
phonon_supercell_matrix = settings.get_phonon_supercell_matrix()
masses = settings.get_masses()
mesh = settings.get_mesh_numbers()
mesh_divs = settings.get_mesh_divisors()
coarse_mesh_shifts = settings.get_coarse_mesh_shifts()
grid_points = settings.get_grid_points()
grid_addresses = settings.get_grid_addresses()
if grid_addresses is not None:
grid_points = [
get_grid_point_from_address(ga, mesh) for ga in grid_addresses
]
band_indices = settings.get_band_indices()
# Brillouin zone integration: Tetrahedron (default) or smearing method
sigma = settings.get_sigma()
if sigma is None:
sigmas = []
elif isinstance(sigma, float):
sigmas = [sigma]
else:
sigmas = sigma
if settings.get_is_tetrahedron_method():
sigmas = [None] + sigmas
if len(sigmas) == 0:
sigmas = [None]
sigma_cutoff = settings.get_sigma_cutoff_width()
if settings.get_temperatures() is None:
if settings.get_is_joint_dos():
temperature_points = None
temperatures = None
else:
t_max = settings.get_max_temperature()
t_min = settings.get_min_temperature()
t_step = settings.get_temperature_step()
temperature_points = [0.0, 300.0] # For spectra
temperatures = np.arange(t_min, t_max + float(t_step) / 10, t_step)
else:
temperature_points = settings.get_temperatures() # For spectra
temperatures = settings.get_temperatures() # For others
if settings.get_frequency_conversion_factor() is None:
frequency_factor_to_THz = VaspToTHz
else:
frequency_factor_to_THz = settings.get_frequency_conversion_factor()
if settings.get_num_frequency_points() is None:
if settings.get_frequency_pitch() is None:
num_frequency_points = 201
frequency_step = None
else:
num_frequency_points = None
frequency_step = settings.get_frequency_pitch()
else:
num_frequency_points = settings.get_num_frequency_points()
frequency_step = None
if settings.get_frequency_scale_factor() is None:
frequency_scale_factor = None
else:
frequency_scale_factor = settings.get_frequency_scale_factor()
if settings.get_cutoff_frequency() is None:
cutoff_frequency = 1e-2
else:
cutoff_frequency = settings.get_cutoff_frequency()
conf = {}
conf['primitive_matrix'] = primitive_matrix
conf['supercell_matrix'] = supercell_matrix
conf['phonon_supercell_matrix'] = phonon_supercell_matrix
conf['masses'] = masses
conf['mesh'] = mesh
conf['mesh_divs'] = mesh_divs
conf['coarse_mesh_shifts'] = coarse_mesh_shifts
conf['grid_points'] = grid_points
conf['band_indices'] = band_indices
conf['sigmas'] = sigmas
conf['sigma_cutoff'] = sigma_cutoff
conf['temperature_points'] = temperature_points
conf['temperatures'] = temperatures
conf['frequency_factor_to_THz'] = frequency_factor_to_THz
conf['num_frequency_points'] = num_frequency_points
conf['frequency_step'] = frequency_step
conf['frequency_scale_factor'] = frequency_scale_factor
conf['cutoff_frequency'] = cutoff_frequency
return conf
def get_default_values(settings):
mesh_numbers = settings.mesh_numbers
grid_points = settings.grid_points
grid_addresses = settings.grid_addresses
if grid_addresses is not None:
grid_points = [
get_grid_point_from_address(ga, mesh_numbers)
for ga in grid_addresses
]
# Brillouin zone integration: Tetrahedron (default) or smearing method
sigma = settings.sigma
if sigma is None:
sigmas = []
elif isinstance(sigma, float):
sigmas = [sigma]
else:
sigmas = sigma
if settings.is_tetrahedron_method:
sigmas = [None] + sigmas
if len(sigmas) == 0:
sigmas = [None]
if settings.temperatures is None:
if settings.is_joint_dos:
temperature_points = None
temperatures = None
else:
t_max = settings.max_temperature
t_min = settings.min_temperature
t_step = settings.temperature_step
temperature_points = [0.0, 300.0] # For spectra
temperatures = np.arange(t_min, t_max + float(t_step) / 10, t_step)
else:
temperature_points = settings.temperatures # For spectra
temperatures = settings.temperatures # For others
if settings.frequency_conversion_factor is None:
frequency_factor_to_THz = VaspToTHz
else:
frequency_factor_to_THz = settings.frequency_conversion_factor
if settings.num_frequency_points is None:
if settings.frequency_pitch is None:
num_frequency_points = 201
frequency_step = None
else:
num_frequency_points = None
frequency_step = settings.frequency_pitch
else:
num_frequency_points = settings.num_frequency_points
frequency_step = None
if settings.num_points_in_batch is None:
num_points_in_batch = 10
else:
num_points_in_batch = settings.num_points_in_batch
if settings.frequency_scale_factor is None:
frequency_scale_factor = None
else:
frequency_scale_factor = settings.frequency_scale_factor
if settings.cutoff_frequency is None:
cutoff_frequency = 1e-2
else:
cutoff_frequency = settings.cutoff_frequency
params = {}
params['grid_points'] = grid_points
params['sigmas'] = sigmas
params['temperature_points'] = temperature_points
params['temperatures'] = temperatures
params['frequency_factor_to_THz'] = frequency_factor_to_THz
params['num_frequency_points'] = num_frequency_points
params['num_points_in_batch'] = num_points_in_batch
params['frequency_step'] = frequency_step
params['frequency_scale_factor'] = frequency_scale_factor
params['cutoff_frequency'] = cutoff_frequency
return params