principia_materia.phonon_id package

Submodules

• principia_materia.phonon_id.analytic_dynamic_tensor module
  • AnalyticDynamicTensor
    • AnalyticDynamicTensor.Qpoint
    • AnalyticDynamicTensor.compute_tensor()
    • AnalyticDynamicTensor.get_irreducible_basis_rowname()
    • AnalyticDynamicTensor.get_irreps()
    • AnalyticDynamicTensor.get_rotation_matrix()
    • AnalyticDynamicTensor.irreducible_derivative_names
    • AnalyticDynamicTensor.n_irreducible_derivatives
    • AnalyticDynamicTensor.order
    • AnalyticDynamicTensor.qpoint_displacement_rep
    • AnalyticDynamicTensor.set_irreducible_derivative_names()
    • AnalyticDynamicTensor.set_irreducible_derivatives()
    • AnalyticDynamicTensor.set_qpoint_displacement_rep()
    • AnalyticDynamicTensor.set_vectorized_tensor()
    • AnalyticDynamicTensor.solve_irreducible_derivatives()
    • AnalyticDynamicTensor.symmetrized_tensor_shape
    • AnalyticDynamicTensor.symmetrized_vectorized_tensor
    • AnalyticDynamicTensor.tensor_shape
    • AnalyticDynamicTensor.unique_qpoints
    • AnalyticDynamicTensor.vectorized_tensor
  • get_AnalyticDynamicTensor_hdf5_wrapper()
  • get_IrreducibleDerivatives_hdf5_wrapper()
• principia_materia.phonon_id.analytic_strain_tensor module
  • AnalyticStrainTensor
    • AnalyticStrainTensor.compute_tensor()
    • AnalyticStrainTensor.get_irreducible_basis_rowname()
    • AnalyticStrainTensor.get_irreps()
    • AnalyticStrainTensor.get_rotation_matrix()
    • AnalyticStrainTensor.identity_subspace
    • AnalyticStrainTensor.irreducible_derivative_names
    • AnalyticStrainTensor.irreducible_strains
    • AnalyticStrainTensor.n_irreducible_derivatives
    • AnalyticStrainTensor.set_irreducible_derivative_names()
    • AnalyticStrainTensor.set_irreducible_derivatives()
    • AnalyticStrainTensor.set_irreducible_strains()
    • AnalyticStrainTensor.set_strain_rep()
    • AnalyticStrainTensor.set_vectorized_tensor()
    • AnalyticStrainTensor.solve_irreducible_derivatives()
    • AnalyticStrainTensor.symmetrized_tensor_shape
    • AnalyticStrainTensor.symmetrized_vectorized_tensor
    • AnalyticStrainTensor.tensor_shape
    • AnalyticStrainTensor.vectorized_tensor
• principia_materia.phonon_id.analytic_tensors module
  • AnalyticTensors
    • AnalyticTensors.compute_D_from_ID()
    • AnalyticTensors.compute_ID_from_D()
    • AnalyticTensors.copy()
    • AnalyticTensors.irreducible_derivative_names
    • AnalyticTensors.n_irreducible_derivatives
    • AnalyticTensors.set_ADT()
    • AnalyticTensors.set_D()
    • AnalyticTensors.set_irreducible_D()
  • get_AnalyticTensors_from_hdf5()
  • get_AnalyticTensors_hdf5_wrapper()
  • save_AnalyticTensors_to_hdf5()
• principia_materia.phonon_id.anharmonic_interpolation module
  • AnharmincInterpolation
    • AnharmincInterpolation.analytic_derivative_dynamic_matrix()
    • AnharmincInterpolation.existing_orders
    • AnharmincInterpolation.fd_derivative_dynamic_matrix()
    • AnharmincInterpolation.get_Dq2()
    • AnharmincInterpolation.get_DqN()
    • AnharmincInterpolation.get_Phi()
    • AnharmincInterpolation.get_phonons()
    • AnharmincInterpolation.group_velocity()
    • AnharmincInterpolation.heat_capacity()
    • AnharmincInterpolation.set_Phi()
    • AnharmincInterpolation.set_dipole()
    • AnharmincInterpolation.set_q_direction()
  • mode_heat_capacuty()
• principia_materia.phonon_id.bid module
  • BID
    • BID.compute_irreducible_derivatives()
      • BID.irreducible_derivatives
    • BID.create_jobs()
    • BID.derivative_order
    • BID.find_measurements()
    • BID.get_dynamic_tensors()
    • BID.get_fourier_interpolation()
    • BID.get_irreducible_derivative_names()
    • BID.set_chainrule_derivatives()
      • BID._chainrule
    • BID.set_chainrule_matrix()
    • BID.set_errortail_results()
      • BID._fd_errortail
    • BID.set_measurements()
    • BID.set_results()
      • BID._fd_results
  • DisplacementGenerator
    • DisplacementGenerator.astep()
    • DisplacementGenerator.astep_one()
    • DisplacementGenerator.n
    • DisplacementGenerator.next()
    • DisplacementGenerator.reset()
  • RandomDisplacementGenerator
    • RandomDisplacementGenerator.next()
    • RandomDisplacementGenerator.reset()
  • format_measurement_label()
  • get_BID_from_hdf5()
  • get_BID_hdf5_wrapper()
  • save_BID_to_hdf5()
  • save_bid_errortails()
• principia_materia.phonon_id.chainrule_derivatives module
  • ChainruleDerivatives
    • ChainruleDerivatives.add_known_ID()
    • ChainruleDerivatives.basis_names
    • ChainruleDerivatives.basis_vectors
    • ChainruleDerivatives.compute_chainrule()
    • ChainruleDerivatives.decompose_displacements()
    • ChainruleDerivatives.displacement_shape
    • ChainruleDerivatives.get_chainrule_factors()
    • ChainruleDerivatives.known_ID
    • ChainruleDerivatives.nonzero_ID_index
    • ChainruleDerivatives.normalize_displacements()
    • ChainruleDerivatives.set_basis()
    • ChainruleDerivatives.set_naive_basis()
    • ChainruleDerivatives.set_symmetric_basis()
    • ChainruleDerivatives.unknown_ID
  • get_ChainruleDerivatives_from_hdf5()
  • get_ChainruleDerivatives_hdf5_wrapper()
  • save_ChainruleDerivatives_to_hdf5()
• principia_materia.phonon_id.conductivity module
  • Conductivity
    • Conductivity.gamma_tetra()
    • Conductivity.gamma_tetra_at_phonon()
    • Conductivity.gamma_tetra_grid()
    • Conductivity.has_Phi_order()
    • Conductivity.scattering_rate_boundary()
    • Conductivity.set_Phi()
    • Conductivity.set_dipole()
    • Conductivity.thermal_conductivity_LBTE()
    • Conductivity.thermal_conductivity_RTA()
    • Conductivity.two_phonon_dos()
  • bedist()
  • reciprocal()
• principia_materia.phonon_id.dipole_dipole module
  • DipoleDipole
    • DipoleDipole.Gvecs
    • DipoleDipole.c_dd()
    • DipoleDipole.c_dd_batch()
    • DipoleDipole.c_dd_q0
    • DipoleDipole.dc_dd_G_dK()
    • DipoleDipole.dc_dd_dK()
    • DipoleDipole.dc_dd_dK_batch()
    • DipoleDipole.get_c_dd_q0()
    • DipoleDipole.get_valid_slice()
  • get_DipoleDipole_from_yaml()
  • get_dipole_dataset_yaml_wrapper()
  • save_DipoleDipole_to_yaml()
• principia_materia.phonon_id.dynamic_tensors module
  • DynamicTensors
    • DynamicTensors.copy()
    • DynamicTensors.get_D_at_Q()
    • DynamicTensors.get_full_D()
    • DynamicTensors.prepend_hiden_q()
    • DynamicTensors.set_D()
    • DynamicTensors.set_dipoledipole()
    • DynamicTensors.set_dipoledipole_contribution()
    • DynamicTensors.set_irreducible_D()
  • get_DynamicTensors_from_hdf5()
  • get_DynamicTensors_hdf5_wrapper()
  • save_DynamicTensors_to_hdf5()
• principia_materia.phonon_id.fd_series module
  • FDSeries
    • FDSeries.create_jobs()
    • FDSeries.project_fd_results()
    • FDSeries.set_deltas()
    • FDSeries.set_errortail_results()
    • FDSeries.set_jobname_prefix()
    • FDSeries.set_measurement_alias()
    • FDSeries.set_measurements()
    • FDSeries.set_results()
      • FDSeries._fd_results
  • format_delta_dirname()
  • get_FDSeries_from_hdf5()
  • get_FDSeries_hdf5_wrapper()
  • get_FDSeries_results_hdf5_wrapper()
  • save_FDSeries_results_to_hdf5()
  • save_FDSeries_to_hdf5()
• principia_materia.phonon_id.finite_displacements module
  • FiniteDisplacements
    • FiniteDisplacements.add_delta()
    • FiniteDisplacements.compute_finite_displacements()
    • FiniteDisplacements.create_jobs()
    • FiniteDisplacements.delta
    • FiniteDisplacements.get_jobname
    • FiniteDisplacements.set_delta()
    • FiniteDisplacements.set_displacement_vectors()
    • FiniteDisplacements.set_jobname_template()
    • FiniteDisplacements.set_jobs()
    • FiniteDisplacements.set_raw_results()
    • FiniteDisplacements.uniq_displacements
  • get_FD_from_configuration()
  • get_fd_config_hdf5_wrapper()
  • get_fd_config_yaml_wrapper()
  • get_fd_results_hdf5_wrapper()
  • get_fd_results_yaml_wrapper()
  • save_FD_config_to_hdf5()
  • save_FD_config_to_yaml()
• principia_materia.phonon_id.fourier_interpolation module
  • FourierInterpolation
    • FourierInterpolation.analytic_derivative_dynamic_tensor()
    • FourierInterpolation.copy()
    • FourierInterpolation.fourier_transform()
    • FourierInterpolation.from_dynamic_tensors()
    • FourierInterpolation.get_Phi()
    • FourierInterpolation.get_Phi_WS_at_Tpoint()
    • FourierInterpolation.get_Phi_WS_dict()
    • FourierInterpolation.get_Tindex()
    • FourierInterpolation.get_Tpoints()
    • FourierInterpolation.interpolate_Qpoint()
    • FourierInterpolation.prepend_hiden_t()
    • FourierInterpolation.set_D()
    • FourierInterpolation.set_Phi()
    • FourierInterpolation.set_Wigner_Seitz_map()
    • FourierInterpolation.set_dipoledipole_contribution()
    • FourierInterpolation.set_irreducible_D()
  • get_FourierInterpolation_from_hdf5()
  • get_FourierInterpolation_hdf5_wrapper()
  • save_FourierInterpolation_to_hdf5()
• principia_materia.phonon_id.frozen_phonons module
  • FrozenPhonons
    • FrozenPhonons.check_supercell()
    • FrozenPhonons.create_jobs()
    • FrozenPhonons.derivative_order
    • FrozenPhonons.get_dynamic_tensor()
    • FrozenPhonons.order
    • FrozenPhonons.set_displacements()
    • FrozenPhonons.set_displacements_basis()
    • FrozenPhonons.set_errortail_results()
      • FrozenPhonons._fp_errortail
    • FrozenPhonons.set_realspace_displacements()
      • FrozenPhonons.realdisp_cs_index
      • FrozenPhonons.realdisp_transformation_matrices
      • FrozenPhonons.realdisp_associated_displacements
    • FrozenPhonons.set_results()
      • FrozenPhonons._fp_results
  • LoneQ_FP
    • LoneQ_FP.set_displacements()
    • LoneQ_FP.set_displacements_basis()
    • LoneQ_FP.set_dynamic_tensor()
      • LoneQ_FP._dynamic_tensor
    • LoneQ_FP.set_naive_displacements()
    • LoneQ_FP.set_naive_displacements_basis()
  • find_realspace_displacements()
  • find_unique()
  • format_irrep_instances()
  • format_measurement_label()
  • get_FrozenPhonons_hdf5_wrapper()
  • get_LoneQ_from_hdf5()
  • get_dynamic_tensor_wrapper()
  • is_qpoint_real()
  • load_fp_errortails()
  • make_displacement_identifier()
  • save_LoneQ_to_hdf5()
  • save_dynamic_tensor_to_hdf5()
  • save_fp_errortails()
• principia_materia.phonon_id.hsbid module
  • HSBID
    • HSBID.QpointsN
    • HSBID.compute_irreducible_derivatives()
      • HSBID.irreducible_derivatives
    • HSBID.create_jobs()
    • HSBID.derivative_order
    • HSBID.find_measurements()
    • HSBID.get_dynamic_tensors()
    • HSBID.get_fourier_interpolation()
    • HSBID.get_irreducible_derivative_names()
    • HSBID.load_hsbid()
    • HSBID.set_chainrule_derivatives()
      • HSBID._chainrule
    • HSBID.set_errortail_results()
    • HSBID.set_hsbid()
    • HSBID.set_results()
  • find_hierarchical_supercells()
  • format_supa_dirname()
  • get_HSBID_from_hdf5()
  • get_HSBID_hdf5_wrapper()
  • save_HSBID_to_hdf5()
• principia_materia.phonon_id.lid module
  • LoneID_FP
    • LoneID_FP.get_irreducible_derivative_names()
    • LoneID_FP.get_irreducible_derivatives()
    • LoneID_FP.irreducible_derivatives
    • LoneID_FP.set_analytic_tensor()
      • LoneID_FP._adt
    • LoneID_FP.set_displacements()
    • LoneID_FP.set_displacements_basis()
    • LoneID_FP.set_dynamic_tensor()
      • LoneID_FP._dynamic_tensor
    • LoneID_FP.set_irreducible_derivatives()
    • LoneID_FP.set_target_irrep_products()
  • get_LoneID_from_hdf5()
  • get_LoneID_hdf5_wrapper()
  • save_LoneID_to_hdf5()
• principia_materia.phonon_id.lid_mesh module
  • LIDMesh
    • LIDMesh.create_jobs()
    • LIDMesh.get_dynamic_tensors()
    • LIDMesh.get_fourier_interpolation()
    • LIDMesh.get_irreducible_derivative_names()
    • LIDMesh.get_irreducible_derivatives()
    • LIDMesh.irreducible_derivatives
    • LIDMesh.load_lid()
    • LIDMesh.set_errortail_results()
    • LIDMesh.set_lid()
    • LIDMesh.set_results()
  • get_LIDMesh_config_wrapper()
  • get_LIDMesh_from_hdf5()
  • get_LIDMesh_from_yaml()
  • get_LIDMesh_hdf5_wrapper()
  • save_LIDMesh_to_hdf5()
  • save_LIDMesh_to_yaml()
• principia_materia.phonon_id.little_group_adt module
  • LittleGroupADT
    • LittleGroupADT.set_irreducible_derivatives()
    • LittleGroupADT.set_qpoint_displacement_rep()
  • get_LittleGroupADT_from_hdf5()
  • inverse_qpoint()
  • save_LittleGroupADT_to_hdf5()
• principia_materia.phonon_id.phonon_db module
  • create_BID_table()
  • create_LID_table()
  • create_metadata_table()
  • create_strain_table()
• principia_materia.phonon_id.phonon_report_util module
  • summarize_bid()
  • summarize_hsbid()
  • summarize_lid()
  • summarize_lid_mesh()
  • summarize_structure()
• principia_materia.phonon_id.phonon_tools module
  • adjust_eigenvectors_subspace()
  • compute_eigenvalues()
  • compute_phonon_frequencies_from_eigenvalues()
  • compute_phonons()
  • find_degenerate_frequencies()
  • get_mass_matrix()
  • multiply_mass_matrix()
• principia_materia.phonon_id.strained_finite_displacements module
  • StrainedFiniteDisplacements
    • StrainedFiniteDisplacements.create_jobs()
    • StrainedFiniteDisplacements.delta
    • StrainedFiniteDisplacements.get_jobname
    • StrainedFiniteDisplacements.order
    • StrainedFiniteDisplacements.set_delta()
    • StrainedFiniteDisplacements.set_displacement_vectors()
    • StrainedFiniteDisplacements.set_finite_difference()
    • StrainedFiniteDisplacements.set_jobname_template()
    • StrainedFiniteDisplacements.set_jobs()
    • StrainedFiniteDisplacements.set_strain()
    • StrainedFiniteDisplacements.set_strain_delta()
    • StrainedFiniteDisplacements.set_strain_internal_displacements()
    • StrainedFiniteDisplacements.strain_delta
    • StrainedFiniteDisplacements.uniq_strains
  • get_StrainedFD_from_configuration()
  • get_strain_fd_config_hdf5_wrapper()
  • get_strain_fd_config_yaml_wrapper()
  • save_StrainedFD_config_to_hdf5()
  • save_StrainedFD_config_to_yaml()

Module contents