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"""Example of QHA calculation by Al."""
import numpy as np
import yaml
from yaml import CLoader as Loader
from phonopy import PhonopyQHA
volumes = []
energies = []
for line in open("e-v.dat"):
v, e = line.split()
volumes.append(float(v))
energies.append(float(e))
entropy = []
cv = []
fe = []
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()
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