for index in range(-5,6):
filename = "thermal_properties.yaml-%d" % index
print("Reading %s" % 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()
class QHA:
def __init__(self,
volumes,
electronic_energies,
temperatures,
free_energy,
cv,
entropy,
eos='vinet',
t_max=1000.0,
Z=1,
verbose=True):
self._qha = PhonopyQHA(volumes,
electronic_energies,
eos=eos,
temperatures=temperatures,
free_energy=fe_phonon,
cv=cv,
entropy=entropy,
t_max=t_max,
verbose=True)
self._Z = Z
def run(self):
self._set_mesh(distance=distance)
if self._run_mesh_sampling():
self._run_gruneisen()
return True
else:
return False
def get_lattice(self):
return self._lattice
def get_mesh(self):
return self._mesh
def get_mesh_gruneisen(self):
return self._gruneisen_mesh
def plot(self, plt, thin_number=10):
fig = plt.figure()
fig.subplots_adjust(left=0.09, right=0.97, bottom=0.09, top=0.95)
plt1 = fig.add_subplot(2, 3, 1)
plt1.tick_params(axis='both', which='major', labelsize=10.5)
self._qha.plot_volume_temperature(plt=plt)
plt2 = fig.add_subplot(2, 3, 2)
plt2.tick_params(axis='both', which='major', labelsize=10.5)
self._qha.plot_thermal_expansion(plt=plt)
plt3 = fig.add_subplot(2, 3, 3)
plt3.tick_params(axis='both', which='major', labelsize=10.5)
self._qha.plot_bulk_modulus_temperature(plt=plt,
ylabel="Bulk modulus (GPa)")
plt4 = fig.add_subplot(2, 3, 4)
plt4.tick_params(axis='both', which='major', labelsize=10.5)
self._qha.plot_heat_capacity_P_polyfit(plt=plt, Z=self._Z)
plt5 = fig.add_subplot(2, 3, 5)
plt5.tick_params(axis='both', which='major', labelsize=10.5)
self._qha.plot_gibbs_temperature(plt=plt,
ylabel='Gibbs free energy (eV)')
plt6 = fig.add_subplot(2, 3, 6)
plt6.tick_params(axis='both', which='major', labelsize=10.5)
self._qha.plot_helmholtz_volume(thin_number=thin_number,
plt=plt,
ylabel='Free energy (eV)')
def save_figure(self, plt):
plt.savefig("qha.png")
filename = "thermal_properties.yaml-%d" % index
print("Reading %s" % 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()
