Post-processing
- dfttk.eos
- functions
mBM4_equation()mBM4_derivative()mBM4_derivative2()mBM4_eos_parameters()mBM4_eos_constants()mBM4()mBM5_equation()mBM5_derivative()mBM5_derivative2()mBM5_eos_parameters()mBM5_eos_constants()mBM5()BM4_equation()BM4_derivative()BM4_derivative2()BM4_eos_parameters()BM4_eos_constants()BM4()BM5_equation()BM5_derivative()BM5_derivative2()BM5_eos_parameters()BM5_eos_constants()BM5()LOG4_equation()LOG4_derivative()LOG4_derivative2()LOG4_eos_parameters()LOG4_eos_constants()LOG4()LOG5_equation()LOG5_derivative()LOG5_derivative2()LOG5_eos_parameters()LOG5_eos_constants()LOG5()murnaghan_equation()murnaghan_derivative()murnaghan()vinet_equation()vinet_derivative()vinet()morse_equation()morse_derivative()morse()
- fit
- ev_curve_data
- functions
- dfttk.debye
DebyeGruneisenDebyeGruneisen.process()DebyeGruneisen.plot_vt()DebyeGruneisen.calculate_gruneisen_parameter()DebyeGruneisen.calculate_debye_temperatures()DebyeGruneisen.calculate_debye_integral_n3()DebyeGruneisen.calculate_helmholtz_energies()DebyeGruneisen.calculate_entropies()DebyeGruneisen.calculate_heat_capacities()
- dfttk.phonon
- harmonic_phonon_yphon
HarmonicPhononYphonHarmonicPhononYphon.phonon_dosHarmonicPhononYphon.scaled_phonon_dosHarmonicPhononYphon.number_of_atomsHarmonicPhononYphon.volumes_per_atomHarmonicPhononYphon.volumesHarmonicPhononYphon.helmholtz_energiesHarmonicPhononYphon.entropiesHarmonicPhononYphon.heat_capacitiesHarmonicPhononYphon.helmholtz_energies_fitHarmonicPhononYphon.entropies_fitHarmonicPhononYphon.heat_capacities_fitHarmonicPhononYphon.helmholtz_energies_poly_coeffsHarmonicPhononYphon.entropies_poly_coeffsHarmonicPhononYphon.heat_capacities_poly_coeffsHarmonicPhononYphon.load_dos()HarmonicPhononYphon.scale_dos()HarmonicPhononYphon.plot_dos()HarmonicPhononYphon.calculate_harmonic()HarmonicPhononYphon.fit_harmonic()HarmonicPhononYphon.plot_harmonic()HarmonicPhononYphon.plot_fit_harmonic()HarmonicPhononYphon.pad_arrays()
- yphon_phonon_data
YphonPhononDataYphonPhononData.pathYphonPhononData.incarsYphonPhononData.kpointsYphonPhononData.potcarYphonPhononData.phonon_structuresYphonPhononData.number_of_atomsYphonPhononData.volumesYphonPhononData.temperaturesYphonPhononData.helmholtz_energiesYphonPhononData.internal_energiesYphonPhononData.entropiesYphonPhononData.heat_capacitiesYphonPhononData.volumes_fitYphonPhononData.helmholtz_energies_fitYphonPhononData.entropies_fitYphonPhononData.heat_capacities_fitYphonPhononData.helmholtz_energies_poly_coeffsYphonPhononData.entropies_poly_coeffsYphonPhononData.heat_capacities_poly_coeffsYphonPhononData._harmonic_phononYphonPhononData._helmholtz_energies_fit_to_dbYphonPhononData._entropies_fit_to_dbYphonPhononData._heat_capacities_fit_to_dbYphonPhononData.process_phonon_dos()YphonPhononData.get_vasp_input()YphonPhononData.get_harmonic_data()YphonPhononData.plot_scaled_dos()YphonPhononData.plot_multiple_dos()YphonPhononData.plot_harmonic()
- harmonic_phonon_yphon
- dfttk.thermal_electronic
- ThermalElectronic
ThermalElectronicThermalElectronic.pathThermalElectronic.number_of_atomsThermalElectronic.nelectThermalElectronic.volumesThermalElectronic.energies_listThermalElectronic.dos_listThermalElectronic.temperaturesThermalElectronic.helmholtz_energiesThermalElectronic.internal_energiesThermalElectronic.entropiesThermalElectronic.heat_capacitiesThermalElectronic.volumes_fitThermalElectronic.helmholtz_energies_fitThermalElectronic.entropies_fitThermalElectronic.heat_capacities_fitThermalElectronic.helmholtz_energies_poly_coeffsThermalElectronic.entropies_poly_coeffsThermalElectronic.heat_capacities_poly_coeffsThermalElectronic.read_total_electron_dos()ThermalElectronic.set_total_electron_dos()ThermalElectronic.process()ThermalElectronic.fit()ThermalElectronic.plot_total_dos()ThermalElectronic.plot_vt()ThermalElectronic.calculate_chemical_potential()ThermalElectronic.fit_electron_dos()ThermalElectronic.fermi_dirac_distribution()ThermalElectronic.plot_fermi_dirac_distribution()ThermalElectronic.calculate_num_electrons()ThermalElectronic.calculate_internal_energies()ThermalElectronic.plot_internal_energy_integral()ThermalElectronic.calculate_entropies()ThermalElectronic.plot_entropy_integral()ThermalElectronic.calculate_heat_capacities()ThermalElectronic.plot_heat_capacity_integral()ThermalElectronic.calculate_helmholtz_energies()
- ThermalElectronicData
ThermalElectronicDataThermalElectronicData.pathThermalElectronicData.incarsThermalElectronicData.kpointsThermalElectronicData.potcarThermalElectronicData.structuresThermalElectronicData.number_of_atomsThermalElectronicData.volumesThermalElectronicData.temperaturesThermalElectronicData.helmholtz_energiesThermalElectronicData.internal_energiesThermalElectronicData.entropiesThermalElectronicData.heat_capacitiesThermalElectronicData.volumes_fitThermalElectronicData.helmholtz_energies_fitThermalElectronicData.entropies_fitThermalElectronicData.heat_capacities_fitThermalElectronicData.helmholtz_energies_poly_coeffsThermalElectronicData.entropies_poly_coeffsThermalElectronicData.heat_capacities_poly_coeffsThermalElectronicData._helmholtz_energies_fit_to_dbThermalElectronicData._entropies_fit_to_dbThermalElectronicData._heat_capacities_fit_to_dbThermalElectronicData.get_vasp_data()ThermalElectronicData.get_thermal_electronic_data()ThermalElectronicData.plot_total_dos()ThermalElectronicData.plot_vt()
- ThermalElectronic
- dfttk.quasi_harmonic