filename = "thermal_properties.yaml-%d" % index
print "Reading", filename
thermal_properties = yaml.load(open(filename),
Loader=Loader)['thermal_properties']
temperatures = [v['temperature'] for v in thermal_properties]
cv.append([v['heat_capacity'] for v in thermal_properties])
entropy.append([v['entropy'] for v in thermal_properties])
fe.append([v['free_energy'] for v in thermal_properties])
qha = PhonopyQHA(volumes,
energies,
temperatures=temperatures,
free_energy=np.transpose(fe),
cv=np.transpose(cv),
entropy=np.transpose(entropy),
t_max=400,
verbose=True)
# qha.plot_helmholtz_volume().show()
# qha.plot_volume_temperature().show()
# qha.plot_thermal_expansion().show()
# plot = qha.plot_volume_expansion()
# if plot:
# plot.show()
# qha.plot_gibbs_temperature().show()
# qha.plot_bulk_modulus_temperature().show()
# qha.plot_heat_capacity_P_numerical().show()
# qha.plot_heat_capacity_P_polyfit().show()
qha.plot_gruneisen_temperature().show()
for index in range(-5, 6):
filename = "thermal_properties.yaml-%d" % index
print "Reading", filename
thermal_properties = yaml.load(open(filename),
Loader=Loader)['thermal_properties']
temperatures = [v['temperature'] for v in thermal_properties]
cv.append([v['heat_capacity'] for v in thermal_properties])
entropy.append([v['entropy'] for v in thermal_properties])
fe.append([v['free_energy'] for v in thermal_properties])
qha = PhonopyQHA(volumes,
energies,
temperatures=temperatures,
free_energy=np.transpose(fe),
cv=np.transpose(cv),
entropy=np.transpose(entropy),
t_max=400,
verbose=True)
# qha.plot_helmholtz_volume().show()
# qha.plot_volume_temperature().show()
# qha.plot_thermal_expansion().show()
# plot = qha.plot_volume_expansion()
# if plot:
# plot.show()
# qha.plot_gibbs_temperature().show()
# qha.plot_bulk_modulus_temperature().show()
# qha.plot_heat_capacity_P_numerical().show()
# qha.plot_heat_capacity_P_polyfit().show()
qha.plot_gruneisen_temperature().show()
# Get data
qha_temperatures = phonopy_qha._qha._temperatures[:phonopy_qha._qha.
_max_t_index]
helmholtz_volume = phonopy_qha.get_helmholtz_volume()
thermal_expansion = phonopy_qha.get_thermal_expansion()
volume_temperature = phonopy_qha.get_volume_temperature()
heat_capacity_P_numerical = phonopy_qha.get_heat_capacity_P_numerical()
volume_expansion = phonopy_qha.get_volume_expansion()
gibbs_temperature = phonopy_qha.get_gibbs_temperature()
#phonopy_qha.plot_bulk_modulus()
#plt.show()
phonopy_qha.plot_qha()
plt.show()
phonopy_qha.plot_gruneisen_temperature()
plt.show()
phonopy_qha.plot_gibbs_temperature()
plt.show()
phonopy_qha.plot_heat_capacity_P_numerical()
plt.show()
phonopy_qha.write_gibbs_temperature()
phonopy_qha.write_heat_capacity_P_numerical()
qha_output = ArrayData()
qha_output.set_array('temperature', np.array(qha_temperatures))
qha_output.set_array('helmholtz_volume', np.array(helmholtz_volume))
qha_output.set_array('thermal_expansion', np.array(thermal_expansion))
qha_output.set_array('volume_temperature', np.array(volume_temperature))
qha_output.set_array('heat_capacity_P_numerical',