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