API References

principia_materia package

• principia_materia.translation_group package
  • Submodules
    • principia_materia.translation_group.cluster module
      • Cluster
      • get_cluster_io_wrapper()
    • principia_materia.translation_group.crystal module
      • Crystal
      • get_crystal_io_wrapper()
    • principia_materia.translation_group.crystal_ftg module
      • CrystalFTG
      • get_crystal_ftg_io_wrapper()
    • principia_materia.translation_group.kpoints module
      • Kpoints
      • get_kpoints_io_wrapper()
    • principia_materia.translation_group.lattice module
      • Lattice
      • get_lattice_io_wrapper()
    • principia_materia.translation_group.lattice_ftg module
      • LatticeFTG
      • get_lattice_ftg_io_wrapper()
      • get_lattice_points()
    • principia_materia.translation_group.minimum_supercell module
      • get_minimum_supercell()
    • principia_materia.translation_group.qpoints_n module
      • QpointsN
      • QpointsPerm
      • get_QpointsN_io_wrapper()
    • principia_materia.translation_group.wigner_seitz module
      • WignerSeitz
  • Module contents
    • fit_in_supercell()
    • get_structure()
    • register_structure_datawrapper_type()
    • register_structure_hdf5wrapper_type()
    • save_structure()
• principia_materia.representation package
  • Submodules
    • principia_materia.representation.base_representation module
      • BaseRepresentation
      • kronecker_product()
    • principia_materia.representation.charm_bloch_rep module
      • CharmBlochRep
    • principia_materia.representation.cluster_rep module
      • ClusterRep
    • principia_materia.representation.direct_product module
      • DirectProduct
      • get_irrep_name()
    • principia_materia.representation.disp_cluster_rep module
      • DispClusterRep
    • principia_materia.representation.qstar_rep module
      • QStarRep
      • SymmetricQStarRep
    • principia_materia.representation.shift_mode module
      • ShiftMode
    • principia_materia.representation.single_tensor_rep module
      • SingleTensorRep
    • principia_materia.representation.symmetric_direct_product module
      • SymmetricDirectProduct
  • Module contents
• principia_materia.hamiltonian package
  • Submodules
    • principia_materia.hamiltonian.electron_hamiltonian module
      • ElectronHamiltonian
    • principia_materia.hamiltonian.hamiltonian module
      • Hamiltonian
    • principia_materia.hamiltonian.model_hamiltonian module
      • ModelHamiltonian
      • format_hamiltonian_to_yaml()
      • get_ModelHamiltonian_hdf5_wrapper()
      • get_ModelHamiltonian_yaml_wrapper()
      • get_modelhamiltonian_from_hdf5()
      • get_modelhamiltonian_from_yaml()
      • load_hamiltonian()
      • save_modelhamiltonian_to_hdf5()
      • save_modelhamiltonian_to_yaml()
    • principia_materia.hamiltonian.phonon_hamiltonian module
      • PhononHamiltonian
  • Module contents
• principia_materia.io_interface package
  • Submodules
    • principia_materia.io_interface.array_io module
    • principia_materia.io_interface.base_data_wrapper module
      • BaseDataWrapper
    • principia_materia.io_interface.compute_job module
      • ComputeJob
    • principia_materia.io_interface.compute_job_series module
      • ComputeJobSeries
    • principia_materia.io_interface.data_wrapper module
      • DataWrapper
    • principia_materia.io_interface.hdf5_wrapper module
      • HDF5Wrapper
    • principia_materia.io_interface.jobs_db module
      • JobsDB
    • principia_materia.io_interface.qpoints_io module
      • array_to_list()
      • array_to_tuple()
    • principia_materia.io_interface.vasp module
      • parse_poscar()
      • write_poscar()
    • principia_materia.io_interface.yaml_dump module
      • yaml_dumps()
  • Module contents
    • format_tensor()
    • get_compute_engine_map()
    • indent()
    • jobs_series_to_jobs_db()
    • tuple_to_str()
• principia_materia.mathematics package
  • Submodules
    • principia_materia.mathematics.array_utils module
      • array_in_2darray()
      • index_array_in_array()
    • principia_materia.mathematics.core_math module
      • gaussian()
      • gs_orthog()
    • principia_materia.mathematics.errortail module
      • fit_errortail()
      • generate_picks()
      • get_errortail()
      • get_errortail_yaml_wrapper()
      • least_square()
      • penalty_linear_mse()
      • penalty_sqrt_mse()
      • penalty_square_mse()
    • principia_materia.mathematics.finite_difference module
      • FiniteDifference
    • principia_materia.mathematics.fourier_transform module
      • backward_fourier_transform()
      • forward_fourier_transform()
    • principia_materia.mathematics.new_fraction module
      • Fraction
    • principia_materia.mathematics.smith_normal_form module
      • DiagonalForm()
      • HermiteNormalForm_AU()
      • HermiteNormalForm_UA()
      • SmithNormalForm()
    • principia_materia.mathematics.tensor_utils module
      • find_linearly_independent_vectors()
      • find_most_linearly_independent_rows()
      • rotate_tensor()
  • Module contents
    • int_det()
• principia_materia.phonon_id package
  • Submodules
    • principia_materia.phonon_id.analytic_dynamic_tensor module
      • AnalyticDynamicTensor
      • get_AnalyticDynamicTensor_hdf5_wrapper()
      • get_IrreducibleDerivatives_hdf5_wrapper()
    • principia_materia.phonon_id.analytic_strain_tensor module
      • AnalyticStrainTensor
    • principia_materia.phonon_id.analytic_tensors module
      • AnalyticTensors
      • get_AnalyticTensors_from_hdf5()
      • get_AnalyticTensors_hdf5_wrapper()
      • save_AnalyticTensors_to_hdf5()
    • principia_materia.phonon_id.anharmonic_interpolation module
      • AnharmincInterpolation
      • mode_heat_capacuty()
    • principia_materia.phonon_id.bid module
      • BID
      • DisplacementGenerator
      • RandomDisplacementGenerator
      • 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
      • get_ChainruleDerivatives_from_hdf5()
      • get_ChainruleDerivatives_hdf5_wrapper()
      • save_ChainruleDerivatives_to_hdf5()
    • principia_materia.phonon_id.conductivity module
      • Conductivity
      • bedist()
      • reciprocal()
    • principia_materia.phonon_id.dipole_dipole module
      • DipoleDipole
      • get_DipoleDipole_from_yaml()
      • get_dipole_dataset_yaml_wrapper()
      • save_DipoleDipole_to_yaml()
    • principia_materia.phonon_id.dynamic_tensors module
      • DynamicTensors
      • get_DynamicTensors_from_hdf5()
      • get_DynamicTensors_hdf5_wrapper()
      • save_DynamicTensors_to_hdf5()
    • principia_materia.phonon_id.fd_series module
      • FDSeries
      • 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
      • 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
      • get_FourierInterpolation_from_hdf5()
      • get_FourierInterpolation_hdf5_wrapper()
      • save_FourierInterpolation_to_hdf5()
    • principia_materia.phonon_id.frozen_phonons module
      • FrozenPhonons
      • LoneQ_FP
      • 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
      • 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
      • get_LoneID_from_hdf5()
      • get_LoneID_hdf5_wrapper()
      • save_LoneID_to_hdf5()
    • principia_materia.phonon_id.lid_mesh module
      • LIDMesh
      • 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
      • 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
      • 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
• principia_materia.plotting package
  • Submodules
    • principia_materia.plotting.kpath module
      • KPath
    • principia_materia.plotting.plot_band module
      • get_band_plot_config_wrapper()
      • main()
      • plot_band()
    • principia_materia.plotting.plot_errortail module
      • main()
      • plot_errortail()
  • Module contents
• principia_materia.symmetry package
  • Submodules
    • principia_materia.symmetry.cornwell_data module
      • Cornwell_group_matrices
      • Cornwell_point_group
    • principia_materia.symmetry.little_group module
      • get_little_group()
    • principia_materia.symmetry.point_group module
      • PointGroup
      • class_method_descriptor
      • find_inv()
      • group_lineage()
  • Module contents
• principia_materia.tetrahedron package
  • Submodules
    • principia_materia.tetrahedron.tetrahedra module
      • Tetrahedra
  • Module contents
• principia_materia.utils package
  • Submodules
    • principia_materia.utils.config_manager module
      • update_recursive()
    • principia_materia.utils.db_utils module
      • SQLiteDB
      • adapt_array()
      • convert_array()
    • principia_materia.utils.testing module
      • assertDictAlmostEqual()
      • assertDictEqual()
    • principia_materia.utils.text_file_search module
      • find_all()
      • find_first()
      • find_last()
      • get_file_stream()
      • search()
  • Module contents
• principia_materia.constants package
  • Submodules
    • principia_materia.constants.periodic_table module
    • principia_materia.constants.physical_constant module
      • PhysicalConstant
    • principia_materia.constants.point_group_notation_table module
    • principia_materia.constants.unit_conversion module
      • UnitConversion
  • Module contents