def get_frequency_shift(self,
grid_points,
epsilon=0.1,
temperatures=np.arange(0, 1001, 10, dtype='double'),
output_filename=None):
fst = FrequencyShift(self._interaction)
for gp in grid_points:
fst.set_grid_point(gp)
if self._log_level:
weights = self._interaction.get_triplets_at_q()[1]
print "------ Frequency shift -o- ------"
print "Number of ir-triplets:",
print "%d / %d" % (len(weights), weights.sum())
fst.run_interaction()
fst.set_epsilon(epsilon)
delta = np.zeros((len(temperatures),
len(self._band_indices_flatten)),
dtype='double')
for i, t in enumerate(temperatures):
fst.set_temperature(t)
fst.run()
delta[i] = fst.get_frequency_shift()
for i, bi in enumerate(self._band_indices):
pos = 0
for j in range(i):
pos += len(self._band_indices[j])
write_frequency_shift(gp,
bi,
temperatures,
delta[:, pos:(pos+len(bi))],
self._mesh,
epsilon=epsilon,
filename=output_filename)
def get_frequency_shift(interaction,
grid_points,
band_indices,
epsilons,
temperatures=None,
output_filename=None,
log_level=0):
if temperatures is None:
temperatures = [0.0, 300.0]
fst = FrequencyShift(interaction)
band_indices_flatten = interaction.get_band_indices()
mesh = interaction.get_mesh_numbers()
for gp in grid_points:
fst.set_grid_point(gp)
if log_level:
weights = interaction.get_triplets_at_q()[1]
print("------ Frequency shift -o- ------")
print("Number of ir-triplets: "
"%d / %d" % (len(weights), weights.sum()))
fst.run_interaction()
for epsilon in epsilons:
fst.set_epsilon(epsilon)
delta = np.zeros((len(temperatures),
len(band_indices_flatten)),
dtype='double')
for i, t in enumerate(temperatures):
fst.set_temperature(t)
fst.run()
delta[i] = fst.get_frequency_shift()
for i, bi in enumerate(band_indices):
pos = 0
for j in range(i):
pos += len(band_indices[j])
write_frequency_shift(gp,
bi,
temperatures,
delta[:, pos:(pos+len(bi))],
mesh,
epsilon=epsilon,
filename=output_filename)
def get_frequency_shift(interaction,
grid_points,
band_indices,
epsilons,
temperatures=None,
output_filename=None,
log_level=0):
if temperatures is None:
temperatures = [0.0, 300.0]
fst = FrequencyShift(interaction)
band_indices_flatten = interaction.get_band_indices()
mesh = interaction.get_mesh_numbers()
for gp in grid_points:
fst.set_grid_point(gp)
if log_level:
weights = interaction.get_triplets_at_q()[1]
print("------ Frequency shift -o- ------")
print("Number of ir-triplets: "
"%d / %d" % (len(weights), weights.sum()))
fst.run_interaction()
for epsilon in epsilons:
fst.set_epsilon(epsilon)
delta = np.zeros((len(temperatures), len(band_indices_flatten)),
dtype='double')
for i, t in enumerate(temperatures):
fst.set_temperature(t)
fst.run()
delta[i] = fst.get_frequency_shift()
for i, bi in enumerate(band_indices):
pos = 0
for j in range(i):
pos += len(band_indices[j])
write_frequency_shift(gp,
bi,
temperatures,
delta[:, pos:(pos + len(bi))],
mesh,
epsilon=epsilon,
filename=output_filename)
def run_frequency_shift(self, grid_points):
if self._log_level:
print "------------------------",
print "Frequency shifts of fc4 ",
print "------------------------"
freq_shifts = []
num_band = len(self._band_indices_flatten)
for i, gp in enumerate(grid_points):
qpoint = self._grid_address[gp].astype(float) / self._mesh
if self._log_level:
print "=========================",
print "Grid point %d (%d/%d)" % (gp, i + 1, len(grid_points)),
print "========================="
print "q-point:", qpoint
self._interaction.set_grid_point(gp)
self._interaction.run()
f_shifts_at_temps = self._interaction.get_frequency_shifts()
if self._log_level:
print "Harmonic phonon frequencies:"
freqs = self._frequencies[gp][self._band_indices_flatten]
print "%7s " % "",
print("%8.4f " * num_band) % tuple(freqs)
print "Frequency shifts:"
for t, f_shift in zip(self._temperatures, f_shifts_at_temps):
print "%7.1f " % t,
print("%8.4f " * num_band) % tuple(f_shift)
freq_shifts.append(f_shifts_at_temps)
self._frequency_shifts = np.array(freq_shifts, dtype='double')
for i, gp in enumerate(grid_points):
for j, bi in enumerate(self._band_indices):
pos = 0
for k in range(j):
pos += len(self._band_indices[k])
write_frequency_shift(gp, bi, self._temperatures,
freq_shifts[i][:, pos:(pos + len(bi))],
self._mesh)
def run_frequency_shift(self, grid_points):
if self._log_level:
print "------------------------",
print "Frequency shifts of fc4 ",
print "------------------------"
freq_shifts = []
num_band = len(self._band_indices_flatten)
for i, gp in enumerate(grid_points):
qpoint = self._grid_address[gp].astype(float) / self._mesh
if self._log_level:
print "=========================",
print "Grid point %d (%d/%d)" % (gp, i + 1, len(grid_points)),
print "========================="
print "q-point:", qpoint
self._interaction.set_grid_point(gp)
self._interaction.run()
f_shifts_at_temps = self._interaction.get_frequency_shifts()
if self._log_level:
print "Harmonic phonon frequencies:"
freqs = self._frequencies[gp][self._band_indices_flatten]
print "%7s " % "",
print ("%8.4f " * num_band) % tuple(freqs)
print "Frequency shifts:"
for t, f_shift in zip(self._temperatures, f_shifts_at_temps):
print "%7.1f " % t,
print ("%8.4f " * num_band) % tuple(f_shift)
freq_shifts.append(f_shifts_at_temps)
self._frequency_shifts = np.array(freq_shifts, dtype="double")
for i, gp in enumerate(grid_points):
for j, bi in enumerate(self._band_indices):
pos = 0
for k in range(j):
pos += len(self._band_indices[k])
write_frequency_shift(gp, bi, self._temperatures, freq_shifts[i][:, pos : (pos + len(bi))], self._mesh)
def get_frequency_shift(self,
grid_points,
epsilon=0.1,
temperatures=np.linspace(0,
1000,
endpoint=True,
num=101),
filename=None):
fst = FrequencyShift(self._interaction)
for gp in grid_points:
fst.set_grid_point(gp)
if self._log_level:
weights = self._interaction.get_triplets_at_q()[1]
print "------ Frequency shift -o- ------"
print "Number of ir-triplets:",
print "%d / %d" % (len(weights), weights.sum())
fst.run_interaction()
fst.set_epsilon(epsilon)
delta = np.zeros((len(temperatures), len(self._band_indices)),
dtype='double')
for i, t in enumerate(temperatures):
fst.set_temperature(t)
fst.run()
delta[i] = fst.get_frequency_shift()
for i, bi in enumerate(self._band_indices):
pos = 0
for j in range(i):
pos += len(self._band_indices[j])
write_frequency_shift(gp,
bi,
temperatures,
delta[:, pos:(pos + len(bi))],
self._mesh,
epsilon=epsilon,
filename=filename)