def get_thermal_properties(thermal_properties):
tprops = DataFactory('array.xy')()
tprops.set_x(thermal_properties['temperatures'], 'Temperature', 'K')
tprops.set_y([
thermal_properties['free_energy'], thermal_properties['entropy'],
thermal_properties['heat_capacity']
], ['Helmholtz free energy', 'Entropy', 'Cv'],
['kJ/mol', 'J/K/mol', 'J/K/mol'])
tprops.label = 'Thermal properties'
return tprops
def get_projected_dos(projected_dos):
pdos = DataFactory('array.xy')()
pdos_list = [pd for pd in projected_dos['projected_dos']]
pdos.set_x(projected_dos['frequency_points'], 'Frequency', 'THz')
pdos.set_y(pdos_list, [
'Projected DOS',
] * len(pdos_list), [
'1/THz',
] * len(pdos_list))
pdos.label = 'Projected DOS'
return pdos
def get_total_dos(total_dos):
dos = DataFactory('array.xy')()
dos.set_x(total_dos['frequency_points'], 'Frequency', 'THz')
dos.set_y(total_dos['total_dos'], 'Total DOS', '1/THz')
dos.label = 'Total DOS'
return dos
