API Documentation
- The core of thermoelasticity calculator:
cij.core- The cij calculator
cij.core.calculatormoduleCalculatorCijPressureBaseInterfaceCijPressureBaseInterface.bulk_modulus_reussCijPressureBaseInterface.bulk_modulus_voigtCijPressureBaseInterface.bulk_modulus_voigt_reuss_hillCijPressureBaseInterface.massCijPressureBaseInterface.modulus_adiabaticCijPressureBaseInterface.modulus_isothermalCijPressureBaseInterface.p_arrayCijPressureBaseInterface.primary_velocitiesCijPressureBaseInterface.secondary_velocitiesCijPressureBaseInterface.shear_modulus_reussCijPressureBaseInterface.shear_modulus_voigtCijPressureBaseInterface.shear_modulus_voigt_reuss_hillCijPressureBaseInterface.t_arrayCijPressureBaseInterface.v2p()CijPressureBaseInterface.volumesCijPressureBaseInterface.write_table()CijPressureBaseInterface.write_variables()
CijPressureBaseModulusInterfaceCijVolumeBaseInterfaceCijVolumeBaseInterface.bulk_modulus_reussCijVolumeBaseInterface.bulk_modulus_voigtCijVolumeBaseInterface.bulk_modulus_voigt_reuss_hillCijVolumeBaseInterface.massCijVolumeBaseInterface.modulus_adiabaticCijVolumeBaseInterface.modulus_isothermalCijVolumeBaseInterface.pressuresCijVolumeBaseInterface.primary_velocitiesCijVolumeBaseInterface.secondary_velocitiesCijVolumeBaseInterface.shear_modulus_reussCijVolumeBaseInterface.shear_modulus_voigtCijVolumeBaseInterface.shear_modulus_voigt_reuss_hillCijVolumeBaseInterface.t_arrayCijVolumeBaseInterface.v_arrayCijVolumeBaseInterface.write_table()CijVolumeBaseInterface.write_variables()
- The elastic moduli as a whole
FullThermalElasticModulusFullThermalElasticModulus.calculate_phonon_contribution()FullThermalElasticModulus.fit_modulus()FullThermalElasticModulus.get_axial_strains()FullThermalElasticModulus.get_static_modulus()FullThermalElasticModulus.modulus_adiabaticFullThermalElasticModulus.modulus_isothermalFullThermalElasticModulus.modulus_keysFullThermalElasticModulus.v_arrayFullThermalElasticModulus.volumes
- The phonon contribution tasks module
- The phonon contribution module
- Longitudinal and off-diagonal phonon contribution
ElasticModulusLongitudinalElasticModulusPhononContributionLongitudinalElasticModulusPhononContribution.QLongitudinalElasticModulusPhononContribution.Q1LongitudinalElasticModulusPhononContribution.Q2LongitudinalElasticModulusPhononContribution.average_over_modes()LongitudinalElasticModulusPhononContribution.freq_arrayLongitudinalElasticModulusPhononContribution.isothermal_to_adiabaticLongitudinalElasticModulusPhononContribution.mode_gammaLongitudinalElasticModulusPhononContribution.prefactorsLongitudinalElasticModulusPhononContribution.q_weightsLongitudinalElasticModulusPhononContribution.t_arrayLongitudinalElasticModulusPhononContribution.thermal_contributionLongitudinalElasticModulusPhononContribution.v_arrayLongitudinalElasticModulusPhononContribution.value_adiabaticLongitudinalElasticModulusPhononContribution.value_isothermalLongitudinalElasticModulusPhononContribution.zero_point_contribution
OffDiagonalElasticModulusPhononContributionOffDiagonalElasticModulusPhononContribution.mode_gammaOffDiagonalElasticModulusPhononContribution.prefactorsOffDiagonalElasticModulusPhononContribution.thermal_contributionOffDiagonalElasticModulusPhononContribution.value_isothermalOffDiagonalElasticModulusPhononContribution.zero_point_contribution
average_over_modes()clear_gamma_point()
- Shear phonon contribution
ShearElasticModulusPhononContributionShearElasticModulusPhononContribution.fictitious_strainShearElasticModulusPhononContribution.fictitious_strain_energyShearElasticModulusPhononContribution.fictitious_strain_energy_rotatedShearElasticModulusPhononContribution.fictitious_strain_rotatedShearElasticModulusPhononContribution.get_elastic_modulus()ShearElasticModulusPhononContribution.get_elastic_modulus_rotated()ShearElasticModulusPhononContribution.get_modulus_keys()ShearElasticModulusPhononContribution.get_modulus_keys_rotated()ShearElasticModulusPhononContribution.get_target_elastic_modulus()ShearElasticModulusPhononContribution.strain_rotatedShearElasticModulusPhononContribution.transformation_matrixShearElasticModulusPhononContribution.value_adiabaticShearElasticModulusPhononContribution.value_isothermal
calculate_fictitious_strain_energy()get_fictitious_strain_energy_keys()
- Longitudinal and off-diagonal phonon contribution
- Phonon frequency interpolation
- Adapter layer for QHA
QHACalculatorQHACalculatorAdapterQHAPressureBaseInterfaceQHAPressureBaseInterface.bulk_modulusQHAPressureBaseInterface.bulk_modulus_isothermalQHAPressureBaseInterface.enthalpiesQHAPressureBaseInterface.entropiesQHAPressureBaseInterface.gibbs_free_energiesQHAPressureBaseInterface.heat_capacityQHAPressureBaseInterface.helmholtz_free_energiesQHAPressureBaseInterface.p_arrayQHAPressureBaseInterface.t_arrayQHAPressureBaseInterface.t_sample_arrayQHAPressureBaseInterface.thermal_expansivitiesQHAPressureBaseInterface.volumes
QHAVolumeBaseInterfaceQHAVolumeBaseInterface.bulk_modulusQHAVolumeBaseInterface.bulk_modulus_isothermalQHAVolumeBaseInterface.enthalpiesQHAVolumeBaseInterface.entropiesQHAVolumeBaseInterface.gibbs_free_energiesQHAVolumeBaseInterface.heat_capacityQHAVolumeBaseInterface.helmholtz_free_energiesQHAVolumeBaseInterface.pressuresQHAVolumeBaseInterface.t_arrayQHAVolumeBaseInterface.t_sample_arrayQHAVolumeBaseInterface.thermal_expansivitiesQHAVolumeBaseInterface.v_array
- The cij calculator
- Input and output:
cij.io- Reading configuration:
cij.io.config - Traditional I/O
apply_default_config()read_config()
- Reading configuration:
- Plotting helper
cij.plot - Physical unit handling: the
cij.util.unitsmodule - Standard and voigt subscripts: the
cij.util.voigtmoduleC_E_ElasticModulusCalculationTypeModulusRepresentationModulusRepresentation.calc_typeModulusRepresentation.create()ModulusRepresentation.from_standard()ModulusRepresentation.from_voigt()ModulusRepresentation.iModulusRepresentation.is_longitudinalModulusRepresentation.is_off_diagonalModulusRepresentation.is_shearModulusRepresentation.jModulusRepresentation.multiplicityModulusRepresentation.sModulusRepresentation.standardModulusRepresentation.vModulusRepresentation.voigt
StrainRepresentation
- Automatic filling of the Cij tensor based on symmetry: the
cij.util.fillmodule - Miscellaneous functions:
cij.misc