Index

_

_adt (principia_materia.phonon_id.lid.LoneID_FP attribute) _cdos (principia_materia.hamiltonian.hamiltonian.Hamiltonian attribute) _chainrule (principia_materia.phonon_id.bid.BID attribute) (principia_materia.phonon_id.hsbid.HSBID attribute) _cpdos (principia_materia.hamiltonian.hamiltonian.Hamiltonian attribute) _dos (principia_materia.hamiltonian.hamiltonian.Hamiltonian attribute) _dynamic_tensor (principia_materia.phonon_id.frozen_phonons.LoneQ_FP attribute) (principia_materia.phonon_id.lid.LoneID_FP attribute)

_fd_errortail (principia_materia.phonon_id.bid.BID attribute) _fd_results (principia_materia.phonon_id.bid.BID attribute) (principia_materia.phonon_id.fd_series.FDSeries attribute) _fp_errortail (principia_materia.phonon_id.frozen_phonons.FrozenPhonons attribute) _fp_results (principia_materia.phonon_id.frozen_phonons.FrozenPhonons attribute) _hamiltonian (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian attribute) (principia_materia.hamiltonian.phonon_hamiltonian.PhononHamiltonian attribute) _pdos (principia_materia.hamiltonian.hamiltonian.Hamiltonian attribute)

A

abc (principia_materia.translation_group.lattice.Lattice property) abg (principia_materia.translation_group.lattice.Lattice property) adapt_array() (in module principia_materia.utils.db_utils) add_delta() (principia_materia.mathematics.finite_difference.FiniteDifference method) (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) add_filter() (principia_materia.io_interface.jobs_db.JobsDB method) add_item() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) (principia_materia.io_interface.hdf5_wrapper.HDF5Wrapper method) add_known_ID() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) adjust_eigenvectors_subspace() (in module principia_materia.phonon_id.phonon_tools) analytic_derivative_dynamic_matrix() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) analytic_derivative_dynamic_tensor() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) AnalyticDynamicTensor (class in principia_materia.phonon_id.analytic_dynamic_tensor) AnalyticStrainTensor (class in principia_materia.phonon_id.analytic_strain_tensor) AnalyticTensors (class in principia_materia.phonon_id.analytic_tensors)

AnharmincInterpolation (class in principia_materia.phonon_id.anharmonic_interpolation) array_in_2darray() (in module principia_materia.mathematics.array_utils) array_to_list() (in module principia_materia.io_interface.qpoints_io) array_to_tuple() (in module principia_materia.io_interface.qpoints_io) as_primitive() (principia_materia.translation_group.crystal_ftg.CrystalFTG method) assertDictAlmostEqual() (in module principia_materia.utils.testing) assertDictEqual() (in module principia_materia.utils.testing) astep() (principia_materia.phonon_id.bid.DisplacementGenerator method) astep_one() (principia_materia.phonon_id.bid.DisplacementGenerator method) atoms (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) (principia_materia.translation_group.crystal_ftg.CrystalFTG property) atoms_species_map (principia_materia.translation_group.cluster.Cluster property) axial_strain() (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.lattice.Lattice method)

B

backward_fourier_transform() (in module principia_materia.mathematics.fourier_transform) BaseDataWrapper (class in principia_materia.io_interface.base_data_wrapper) BaseRepresentation (class in principia_materia.representation.base_representation) basis (principia_materia.representation.base_representation.BaseRepresentation property)

basis_names (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives property) basis_vectors (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives property) bedist() (in module principia_materia.phonon_id.conductivity) BID (class in principia_materia.phonon_id.bid) BIDCLI (class in principia_materia.cli.bid_cli)

C

c_dd() (principia_materia.phonon_id.dipole_dipole.DipoleDipole method) c_dd_batch() (principia_materia.phonon_id.dipole_dipole.DipoleDipole method) c_dd_q0 (principia_materia.phonon_id.dipole_dipole.DipoleDipole property) cartesian_to_lattice() (principia_materia.translation_group.lattice.Lattice method) center (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) ChainruleDerivatives (class in principia_materia.phonon_id.chainrule_derivatives) CharmBlochRep (class in principia_materia.representation.charm_bloch_rep) check_atoms_overlap() (principia_materia.translation_group.cluster.Cluster method) check_input() (in module principia_materia.cli.cli_helper) check_irrep_matr() (principia_materia.symmetry.point_group.PointGroup method) check_supercell() (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) chi (principia_materia.representation.base_representation.BaseRepresentation property) clas (principia_materia.symmetry.point_group.PointGroup property) class_method_descriptor (class in principia_materia.symmetry.point_group) Cluster (class in principia_materia.translation_group.cluster) ClusterRep (class in principia_materia.representation.cluster_rep) commit() (principia_materia.utils.db_utils.SQLiteDB method) compute_chainrule() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) compute_D_from_ID() (principia_materia.phonon_id.analytic_tensors.AnalyticTensors method) compute_DOS() (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) compute_eigenvalues() (in module principia_materia.phonon_id.phonon_tools) compute_finite_difference() (principia_materia.mathematics.finite_difference.FiniteDifference method) compute_finite_displacements() (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) compute_ID_from_D() (principia_materia.phonon_id.analytic_tensors.AnalyticTensors method) compute_irreducible_derivatives() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.hsbid.HSBID method) compute_PDOS() (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) compute_phonon_frequencies_from_eigenvalues() (in module principia_materia.phonon_id.phonon_tools) compute_phonons() (in module principia_materia.phonon_id.phonon_tools) compute_tensor() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) ComputeJob (class in principia_materia.io_interface.compute_job) ComputeJobSeries (class in principia_materia.io_interface.compute_job_series) Conductivity (class in principia_materia.phonon_id.conductivity) config_path (principia_materia.io_interface.compute_job_series.ComputeJobSeries property) construct_irreducible_basis() (principia_materia.representation.base_representation.BaseRepresentation method) (principia_materia.representation.charm_bloch_rep.CharmBlochRep method) (principia_materia.representation.symmetric_direct_product.SymmetricDirectProduct method)

construct_irrep_matrices() (principia_materia.representation.base_representation.BaseRepresentation method) contract_dp_to_sdp_basis() (principia_materia.representation.symmetric_direct_product.SymmetricDirectProduct method) convert_array() (in module principia_materia.utils.db_utils) copy() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) (principia_materia.phonon_id.analytic_tensors.AnalyticTensors method) (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.crystal.Crystal method) (principia_materia.translation_group.crystal_ftg.CrystalFTG method) (principia_materia.translation_group.kpoints.Kpoints method) (principia_materia.translation_group.lattice.Lattice method) (principia_materia.translation_group.lattice_ftg.LatticeFTG method) copy_files() (principia_materia.io_interface.compute_job.ComputeJob method) Cornwell_group_matrices (class in principia_materia.symmetry.cornwell_data) Cornwell_point_group (class in principia_materia.symmetry.cornwell_data) create_all_pg() (principia_materia.symmetry.point_group.PointGroup class method) create_alternate_pgs() (principia_materia.symmetry.point_group.PointGroup method) create_BID_table() (in module principia_materia.phonon_id.phonon_db) create_directory() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) create_job() (principia_materia.io_interface.compute_job.ComputeJob method) (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) create_jobs() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.fd_series.FDSeries method) (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) (principia_materia.phonon_id.hsbid.HSBID method) (principia_materia.phonon_id.lid_mesh.LIDMesh method) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) create_LID_table() (in module principia_materia.phonon_id.phonon_db) create_metadata_table() (in module principia_materia.phonon_id.phonon_db) create_pgop_to_pg() (principia_materia.symmetry.point_group.PointGroup class method) create_strain_table() (in module principia_materia.phonon_id.phonon_db) create_table() (principia_materia.utils.db_utils.SQLiteDB method) Crystal (class in principia_materia.translation_group.crystal) CrystalFTG (class in principia_materia.translation_group.crystal_ftg) cursor (principia_materia.utils.db_utils.SQLiteDB property)

D

D_M (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) D_M_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) D_p (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) D_p_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) D_pp (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) D_pp_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) D_X (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) D_X_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) data_parse() (principia_materia.constants.physical_constant.PhysicalConstant static method) (principia_materia.constants.unit_conversion.UnitConversion static method) DataWrapper (class in principia_materia.io_interface.data_wrapper) dc_dd_dK() (principia_materia.phonon_id.dipole_dipole.DipoleDipole method) dc_dd_dK_batch() (principia_materia.phonon_id.dipole_dipole.DipoleDipole method) dc_dd_G_dK() (principia_materia.phonon_id.dipole_dipole.DipoleDipole method) decimal (principia_materia.hamiltonian.hamiltonian.Hamiltonian property) decompose_displacements() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) delete_item() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) delta (principia_materia.mathematics.finite_difference.FiniteDifference attribute) (principia_materia.mathematics.finite_difference.FiniteDifference property) (principia_materia.phonon_id.finite_displacements.FiniteDisplacements property) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements property) derivative_order (principia_materia.phonon_id.bid.BID property) (principia_materia.phonon_id.frozen_phonons.FrozenPhonons property) (principia_materia.phonon_id.hsbid.HSBID property)

diagonal_vecs (principia_materia.tetrahedron.tetrahedra.Tetrahedra property) DiagonalForm() (in module principia_materia.mathematics.smith_normal_form) diagonalize_hamiltonians() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) (principia_materia.hamiltonian.phonon_hamiltonian.PhononHamiltonian method) dim (principia_materia.plotting.kpath.KPath property) (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) (principia_materia.translation_group.lattice.Lattice property) DipoleDipole (class in principia_materia.phonon_id.dipole_dipole) direct_product (principia_materia.representation.symmetric_direct_product.SymmetricDirectProduct property) DirectProduct (class in principia_materia.representation.direct_product) DispClusterRep (class in principia_materia.representation.disp_cluster_rep) displacement_shape (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives property) DisplacementGenerator (class in principia_materia.phonon_id.bid) dump() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) (principia_materia.io_interface.data_wrapper.DataWrapper method) (principia_materia.io_interface.hdf5_wrapper.HDF5Wrapper method) dump_h5file() (principia_materia.io_interface.hdf5_wrapper.HDF5Wrapper method) dumps() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) (principia_materia.io_interface.data_wrapper.DataWrapper method) (principia_materia.io_interface.hdf5_wrapper.HDF5Wrapper method) DynamicTensors (class in principia_materia.phonon_id.dynamic_tensors)

E

ElectronHamiltonian (class in principia_materia.hamiltonian.electron_hamiltonian) execute() (principia_materia.utils.db_utils.SQLiteDB method)

existing_orders (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation property) existing_units (principia_materia.constants.physical_constant.PhysicalConstant property)

F

fd_derivative_dynamic_matrix() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) FDSeries (class in principia_materia.phonon_id.fd_series) find_all() (in module principia_materia.utils.text_file_search) find_atoms() (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.crystal_ftg.CrystalFTG method) find_degenerate_frequencies() (in module principia_materia.phonon_id.phonon_tools) find_first() (in module principia_materia.utils.text_file_search) find_hierarchical_supercells() (in module principia_materia.phonon_id.hsbid) find_inv() (in module principia_materia.symmetry.point_group) find_irreducible_lattice_points() (principia_materia.translation_group.kpoints.Kpoints method) (principia_materia.translation_group.lattice_ftg.LatticeFTG method) find_irreducible_Qpoints() (principia_materia.translation_group.qpoints_n.QpointsN method) find_last() (in module principia_materia.utils.text_file_search) find_linearly_independent_vectors() (in module principia_materia.mathematics.tensor_utils) find_measurements() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.hsbid.HSBID method) find_most_linearly_independent_rows() (in module principia_materia.mathematics.tensor_utils) find_multiplication_table() (principia_materia.representation.qstar_rep.QStarRep method) (principia_materia.symmetry.point_group.PointGroup method) find_path() (principia_materia.constants.unit_conversion.UnitConversion class method) find_permutationally_irreducible_Qpoints() (principia_materia.translation_group.qpoints_n.QpointsPerm method)

find_realspace_displacements() (in module principia_materia.phonon_id.frozen_phonons) find_unique() (in module principia_materia.phonon_id.frozen_phonons) FiniteDifference (class in principia_materia.mathematics.finite_difference) FiniteDisplacements (class in principia_materia.phonon_id.finite_displacements) fit_errortail() (in module principia_materia.mathematics.errortail) fit_in_supercell() (in module principia_materia.translation_group) format_delta_dirname() (in module principia_materia.phonon_id.fd_series) format_hamiltonian_to_yaml() (in module principia_materia.hamiltonian.model_hamiltonian) format_irrep_instances() (in module principia_materia.phonon_id.frozen_phonons) format_measurement_label() (in module principia_materia.phonon_id.bid) (in module principia_materia.phonon_id.frozen_phonons) format_supa_dirname() (in module principia_materia.phonon_id.hsbid) format_tensor() (in module principia_materia.io_interface) forward_fourier_transform() (in module principia_materia.mathematics.fourier_transform) fourier_transform() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) FourierInterpolation (class in principia_materia.phonon_id.fourier_interpolation) Fraction (class in principia_materia.mathematics.new_fraction) from_dict() (principia_materia.hamiltonian.model_hamiltonian.ModelHamiltonian class method) from_dynamic_tensors() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation class method) from_primitive() (principia_materia.translation_group.crystal_ftg.CrystalFTG class method) FrozenPhonons (class in principia_materia.phonon_id.frozen_phonons)

G

G (principia_materia.representation.base_representation.BaseRepresentation property) Gamma_p (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) Gamma_p_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) Gamma_pp (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) Gamma_pp_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) gamma_tetra() (principia_materia.phonon_id.conductivity.Conductivity method) gamma_tetra_at_phonon() (principia_materia.phonon_id.conductivity.Conductivity method) gamma_tetra_grid() (principia_materia.phonon_id.conductivity.Conductivity method) gaussian() (in module principia_materia.mathematics.core_math) generate_picks() (in module principia_materia.mathematics.errortail) get_alias_map() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) get_all_names_aliases() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) get_AnalyticDynamicTensor_hdf5_wrapper() (in module principia_materia.phonon_id.analytic_dynamic_tensor) get_AnalyticTensors_from_hdf5() (in module principia_materia.phonon_id.analytic_tensors) get_AnalyticTensors_hdf5_wrapper() (in module principia_materia.phonon_id.analytic_tensors) get_band_plot_config_wrapper() (in module principia_materia.plotting.plot_band) get_basis_at_q() (principia_materia.translation_group.crystal_ftg.CrystalFTG method) get_BID_from_hdf5() (in module principia_materia.phonon_id.bid) get_BID_hdf5_wrapper() (in module principia_materia.phonon_id.bid) get_born_effective_charges() (principia_materia.io_interface.compute_job.ComputeJob method) get_born_effective_charges_from_job() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) get_c_dd_q0() (principia_materia.phonon_id.dipole_dipole.DipoleDipole method) get_chainrule_factors() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) get_ChainruleDerivatives_from_hdf5() (in module principia_materia.phonon_id.chainrule_derivatives) get_ChainruleDerivatives_hdf5_wrapper() (in module principia_materia.phonon_id.chainrule_derivatives) get_cluster_io_wrapper() (in module principia_materia.translation_group.cluster) get_column_names() (principia_materia.utils.db_utils.SQLiteDB method) get_compute_engine_map() (in module principia_materia.io_interface) get_compute_job() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) get_crystal_ftg_io_wrapper() (in module principia_materia.translation_group.crystal_ftg) get_crystal_io_wrapper() (in module principia_materia.translation_group.crystal) get_cutoff() (principia_materia.io_interface.compute_job.ComputeJob method) get_D_at_Q() (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) get_dielectric_tensor() (principia_materia.io_interface.compute_job.ComputeJob method) get_dielectric_tensor_from_job() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) get_dipole_dataset_yaml_wrapper() (in module principia_materia.phonon_id.dipole_dipole) get_DipoleDipole_from_yaml() (in module principia_materia.phonon_id.dipole_dipole) get_Dq2() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) get_DqN() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) get_dynamic_tensor() (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) get_dynamic_tensor_wrapper() (in module principia_materia.phonon_id.frozen_phonons) get_dynamic_tensors() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.hsbid.HSBID method) (principia_materia.phonon_id.lid_mesh.LIDMesh method) get_DynamicTensors_from_hdf5() (in module principia_materia.phonon_id.dynamic_tensors) get_DynamicTensors_hdf5_wrapper() (in module principia_materia.phonon_id.dynamic_tensors) get_embeded_self_energy() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) get_energy() (principia_materia.io_interface.compute_job.ComputeJob method) get_energy_from_job() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) get_errortail() (in module principia_materia.mathematics.errortail) get_errortail_yaml_wrapper() (in module principia_materia.mathematics.errortail) get_fd_config_hdf5_wrapper() (in module principia_materia.phonon_id.finite_displacements) get_fd_config_yaml_wrapper() (in module principia_materia.phonon_id.finite_displacements) get_FD_from_configuration() (in module principia_materia.phonon_id.finite_displacements) get_fd_results_hdf5_wrapper() (in module principia_materia.phonon_id.finite_displacements) get_fd_results_yaml_wrapper() (in module principia_materia.phonon_id.finite_displacements) get_FDSeries_from_hdf5() (in module principia_materia.phonon_id.fd_series) get_FDSeries_hdf5_wrapper() (in module principia_materia.phonon_id.fd_series) get_FDSeries_results_hdf5_wrapper() (in module principia_materia.phonon_id.fd_series) get_fermi_energy() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) get_file_stream() (in module principia_materia.utils.text_file_search) get_forces() (principia_materia.io_interface.compute_job.ComputeJob method) get_forces_from_job() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) get_fourier_interpolation() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.hsbid.HSBID method) (principia_materia.phonon_id.lid_mesh.LIDMesh method) get_FourierInterpolation_from_hdf5() (in module principia_materia.phonon_id.fourier_interpolation) get_FourierInterpolation_hdf5_wrapper() (in module principia_materia.phonon_id.fourier_interpolation) get_FrozenPhonons_hdf5_wrapper() (in module principia_materia.phonon_id.frozen_phonons) get_full_D() (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) get_gridpoints_on_path() (principia_materia.plotting.kpath.KPath method) get_hamiltonian_at_kpoint() (principia_materia.hamiltonian.model_hamiltonian.ModelHamiltonian method) get_hamiltonian_matrices_at_kpoints() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) (principia_materia.hamiltonian.phonon_hamiltonian.PhononHamiltonian method)

get_HSBID_from_hdf5() (in module principia_materia.phonon_id.hsbid) get_HSBID_hdf5_wrapper() (in module principia_materia.phonon_id.hsbid) get_index() (principia_materia.translation_group.kpoints.Kpoints method) (principia_materia.translation_group.lattice_ftg.LatticeFTG method) get_integer_irrvec() (principia_materia.representation.base_representation.BaseRepresentation method) get_irreducible_basis_rowname() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) get_irreducible_derivative_names() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.hsbid.HSBID method) (principia_materia.phonon_id.lid.LoneID_FP method) (principia_materia.phonon_id.lid_mesh.LIDMesh method) get_irreducible_derivatives() (principia_materia.phonon_id.lid.LoneID_FP method) (principia_materia.phonon_id.lid_mesh.LIDMesh method) get_IrreducibleDerivatives_hdf5_wrapper() (in module principia_materia.phonon_id.analytic_dynamic_tensor) get_irrep_name() (in module principia_materia.representation.direct_product) get_irreps() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) get_job_handlers() (in module principia_materia.cli.cli_helper) get_jobname (principia_materia.phonon_id.finite_displacements.FiniteDisplacements property) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements property) get_kmesh() (principia_materia.io_interface.compute_job.ComputeJob method) get_kpoints_io_wrapper() (in module principia_materia.translation_group.kpoints) get_lattice_ftg_io_wrapper() (in module principia_materia.translation_group.lattice_ftg) get_lattice_io_wrapper() (in module principia_materia.translation_group.lattice) get_lattice_points() (in module principia_materia.translation_group.lattice_ftg) get_lid() (in module principia_materia.cli.lid_cli) get_LIDMesh_config_wrapper() (in module principia_materia.phonon_id.lid_mesh) get_LIDMesh_from_hdf5() (in module principia_materia.phonon_id.lid_mesh) get_LIDMesh_from_yaml() (in module principia_materia.phonon_id.lid_mesh) get_LIDMesh_hdf5_wrapper() (in module principia_materia.phonon_id.lid_mesh) get_little_group() (in module principia_materia.symmetry.little_group) get_LittleGroupADT_from_hdf5() (in module principia_materia.phonon_id.little_group_adt) get_LoneID_from_hdf5() (in module principia_materia.phonon_id.lid) get_LoneID_hdf5_wrapper() (in module principia_materia.phonon_id.lid) get_LoneQ_from_hdf5() (in module principia_materia.phonon_id.frozen_phonons) get_magnetic_moments() (principia_materia.io_interface.compute_job.ComputeJob method) get_mass_matrix() (in module principia_materia.phonon_id.phonon_tools) get_metadata_path() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) get_minimum_supercell() (in module principia_materia.translation_group.minimum_supercell) get_mirror_notation() (principia_materia.symmetry.cornwell_data.Cornwell_point_group method) get_modelhamiltonian_from_hdf5() (in module principia_materia.hamiltonian.model_hamiltonian) get_modelhamiltonian_from_yaml() (in module principia_materia.hamiltonian.model_hamiltonian) get_ModelHamiltonian_hdf5_wrapper() (in module principia_materia.hamiltonian.model_hamiltonian) get_ModelHamiltonian_yaml_wrapper() (in module principia_materia.hamiltonian.model_hamiltonian) get_natoms() (principia_materia.io_interface.compute_job.ComputeJob method) get_Phi() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) get_Phi_WS_at_Tpoint() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) get_Phi_WS_dict() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) get_phonons() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) get_Qindex() (principia_materia.translation_group.qpoints_n.QpointsN method) (principia_materia.translation_group.qpoints_n.QpointsPerm method) get_QpointsN_io_wrapper() (in module principia_materia.translation_group.qpoints_n) get_relaxation_displacement() (principia_materia.io_interface.compute_job.ComputeJob method) get_results_from_jobs() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) get_rotation_matrix() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) get_state() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) get_stencils_1d() (principia_materia.mathematics.finite_difference.FiniteDifference method) get_strain_fd_config_hdf5_wrapper() (in module principia_materia.phonon_id.strained_finite_displacements) get_strain_fd_config_yaml_wrapper() (in module principia_materia.phonon_id.strained_finite_displacements) get_StrainedFD_from_configuration() (in module principia_materia.phonon_id.strained_finite_displacements) get_stress() (principia_materia.io_interface.compute_job.ComputeJob method) get_stress_from_job() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) get_structure() (in module principia_materia.translation_group) get_subcell() (principia_materia.translation_group.crystal.Crystal method) get_Tindex() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) get_total_energy() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) get_Tpoints() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) get_valid_slice() (principia_materia.phonon_id.dipole_dipole.DipoleDipole method) get_wigner_seitz_cell() (principia_materia.translation_group.crystal_ftg.CrystalFTG method) group_lineage() (in module principia_materia.symmetry.point_group) group_velocity() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) gs_orthog() (in module principia_materia.mathematics.core_math) Gvecs (principia_materia.phonon_id.dipole_dipole.DipoleDipole property)

H

Hamiltonian (class in principia_materia.hamiltonian.hamiltonian) hamiltonian_matrices (principia_materia.hamiltonian.model_hamiltonian.ModelHamiltonian property) hartree_fock() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) has_multi_dim_irrep() (principia_materia.representation.base_representation.BaseRepresentation method) has_Phi_order() (principia_materia.phonon_id.conductivity.Conductivity method)

HDF5Wrapper (class in principia_materia.io_interface.hdf5_wrapper) heat_capacity() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) HermiteNormalForm_AU() (in module principia_materia.mathematics.smith_normal_form) HermiteNormalForm_UA() (in module principia_materia.mathematics.smith_normal_form) HSBID (class in principia_materia.phonon_id.hsbid) HSBIDCLI (class in principia_materia.cli.hsbid_cli)

I

i (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) identity_subspace (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property) ii (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) indent() (in module principia_materia.io_interface) index_array_in_array() (in module principia_materia.mathematics.array_utils) init_from() (principia_materia.symmetry.point_group.PointGroup class method) init_from_operators() (principia_materia.symmetry.point_group.PointGroup class method) initial_Q (principia_materia.representation.qstar_rep.QStarRep property) (principia_materia.representation.qstar_rep.SymmetricQStarRep property) initialize_configuration() (principia_materia.io_interface.compute_job.ComputeJob method) insert_to_table() (principia_materia.utils.db_utils.SQLiteDB method) install int_det() (in module principia_materia.mathematics) interpolate_Qpoint() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) inverse_qpoint() (in module principia_materia.phonon_id.little_group_adt) invsupa (principia_materia.translation_group.crystal_ftg.CrystalFTG property) (principia_materia.translation_group.kpoints.Kpoints property) (principia_materia.translation_group.lattice_ftg.LatticeFTG property) irreducible_basis_rowname (principia_materia.representation.base_representation.BaseRepresentation property) irreducible_derivative_names (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property) (principia_materia.phonon_id.analytic_tensors.AnalyticTensors property) irreducible_derivatives (principia_materia.phonon_id.bid.BID attribute) (principia_materia.phonon_id.hsbid.HSBID attribute) (principia_materia.phonon_id.lid.LoneID_FP property) (principia_materia.phonon_id.lid_mesh.LIDMesh property) irreducible_kpoints (principia_materia.translation_group.kpoints.Kpoints property) irreducible_kpoints_index_map (principia_materia.translation_group.kpoints.Kpoints property) irreducible_kpoints_map (principia_materia.translation_group.kpoints.Kpoints property) irreducible_kpoints_mult (principia_materia.translation_group.kpoints.Kpoints property) irreducible_kpoints_trans (principia_materia.translation_group.kpoints.Kpoints property) irreducible_lattice_points (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute) irreducible_lattice_points_index (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute) irreducible_lattice_points_index_map (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute)

irreducible_lattice_points_map (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute) irreducible_lattice_points_mult (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute) irreducible_lattice_points_trans (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute) irreducible_Qpoints (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) irreducible_Qpoints_inverse (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) irreducible_Qpoints_map (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) irreducible_Qpoints_mult (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) irreducible_Qpoints_permutation (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) irreducible_Qpoints_Qind (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) irreducible_Qpoints_rotation (principia_materia.translation_group.qpoints_n.QpointsN property) irreducible_strains (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property) irrep_counter (principia_materia.representation.base_representation.BaseRepresentation property) (principia_materia.representation.shift_mode.ShiftMode attribute) irrep_matr (principia_materia.representation.base_representation.BaseRepresentation attribute) (principia_materia.representation.direct_product.DirectProduct property) (principia_materia.representation.symmetric_direct_product.SymmetricDirectProduct property) irreps (principia_materia.representation.base_representation.BaseRepresentation property) irrvec (principia_materia.representation.base_representation.BaseRepresentation property) irrvec_dict (principia_materia.representation.base_representation.BaseRepresentation attribute) (principia_materia.representation.charm_bloch_rep.CharmBlochRep attribute) (principia_materia.representation.symmetric_direct_product.SymmetricDirectProduct attribute) is_job_finished (principia_materia.io_interface.compute_job.ComputeJob property) is_kpoints_from_mesh (principia_materia.hamiltonian.hamiltonian.Hamiltonian property) is_qpoint_Gamma (principia_materia.representation.charm_bloch_rep.CharmBlochRep property) is_qpoint_real() (in module principia_materia.phonon_id.frozen_phonons) itet_kpoint_ind (principia_materia.tetrahedron.tetrahedra.Tetrahedra attribute) itet_kpoint_ind_fort (principia_materia.tetrahedron.tetrahedra.Tetrahedra property) itet_map (principia_materia.tetrahedron.tetrahedra.Tetrahedra attribute) itet_mult (principia_materia.tetrahedron.tetrahedra.Tetrahedra attribute)

J

jj (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute)

jobs_series_to_jobs_db() (in module principia_materia.io_interface) JobsDB (class in principia_materia.io_interface.jobs_db)

K

kk (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) known_ID (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives property) KPath (class in principia_materia.plotting.kpath) Kpoints (class in principia_materia.translation_group.kpoints)

kpoints (principia_materia.plotting.kpath.KPath property) (principia_materia.translation_group.kpoints.Kpoints property) kpoints_distances (principia_materia.plotting.kpath.KPath property) kpoints_to_rlattice() (principia_materia.translation_group.kpoints.Kpoints method) kronecker_product() (in module principia_materia.representation.base_representation)

L

Lattice (class in principia_materia.translation_group.lattice) lattice_points (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute) lattice_to_cartesian() (principia_materia.translation_group.lattice.Lattice method) LatticeFTG (class in principia_materia.translation_group.lattice_ftg) least_square() (in module principia_materia.mathematics.errortail) LIDMesh (class in principia_materia.phonon_id.lid_mesh) LIDMeshCLI (class in principia_materia.cli.lid_mesh_cli) limit_denominator() (principia_materia.mathematics.new_fraction.Fraction method) LittleGroupADT (class in principia_materia.phonon_id.little_group_adt) load() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) (principia_materia.io_interface.data_wrapper.DataWrapper method) (principia_materia.io_interface.hdf5_wrapper.HDF5Wrapper method)

load_dict() (principia_materia.io_interface.data_wrapper.DataWrapper method) load_fp_errortails() (in module principia_materia.phonon_id.frozen_phonons) load_generic() (principia_materia.io_interface.data_wrapper.DataWrapper method) load_h5file() (principia_materia.io_interface.hdf5_wrapper.HDF5Wrapper method) load_hamiltonian() (in module principia_materia.hamiltonian.model_hamiltonian) load_hsbid() (principia_materia.phonon_id.hsbid.HSBID method) load_lid() (principia_materia.phonon_id.lid_mesh.LIDMesh method) loads() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) (principia_materia.io_interface.data_wrapper.DataWrapper method) (principia_materia.io_interface.hdf5_wrapper.HDF5Wrapper method) LoneID_FP (class in principia_materia.phonon_id.lid) LoneQ_FP (class in principia_materia.phonon_id.frozen_phonons)

M

main() (in module principia_materia.cli.jobs_cli) (in module principia_materia.cli.lid_cli) (in module principia_materia.cli.phonon_band_dos_cli) (in module principia_materia.plotting.plot_band) (in module principia_materia.plotting.plot_errortail) make_displacement_identifier() (in module principia_materia.phonon_id.frozen_phonons) make_tetrahedrons() (principia_materia.tetrahedron.tetrahedra.Tetrahedra method) mode_heat_capacuty() (in module principia_materia.phonon_id.anharmonic_interpolation) ModelHamiltonian (class in principia_materia.hamiltonian.model_hamiltonian) module principia_materia.cli principia_materia.cli.bid_cli principia_materia.cli.cli_helper principia_materia.cli.hsbid_cli principia_materia.cli.jobs_cli principia_materia.cli.lid_cli principia_materia.cli.lid_mesh_cli principia_materia.cli.phonon_band_dos_cli principia_materia.constants principia_materia.constants.periodic_table principia_materia.constants.physical_constant principia_materia.constants.point_group_notation_table principia_materia.constants.unit_conversion principia_materia.hamiltonian principia_materia.hamiltonian.electron_hamiltonian principia_materia.hamiltonian.hamiltonian principia_materia.hamiltonian.model_hamiltonian principia_materia.hamiltonian.phonon_hamiltonian principia_materia.io_interface principia_materia.io_interface.array_io principia_materia.io_interface.base_data_wrapper principia_materia.io_interface.compute_job principia_materia.io_interface.compute_job_series principia_materia.io_interface.data_wrapper principia_materia.io_interface.hdf5_wrapper principia_materia.io_interface.jobs_db principia_materia.io_interface.qpoints_io principia_materia.io_interface.vasp principia_materia.io_interface.yaml_dump principia_materia.mathematics principia_materia.mathematics.array_utils principia_materia.mathematics.core_math principia_materia.mathematics.errortail principia_materia.mathematics.finite_difference principia_materia.mathematics.fourier_transform principia_materia.mathematics.new_fraction principia_materia.mathematics.smith_normal_form principia_materia.mathematics.tensor_utils principia_materia.phonon_id principia_materia.phonon_id.analytic_dynamic_tensor principia_materia.phonon_id.analytic_strain_tensor principia_materia.phonon_id.analytic_tensors principia_materia.phonon_id.anharmonic_interpolation principia_materia.phonon_id.bid principia_materia.phonon_id.chainrule_derivatives principia_materia.phonon_id.conductivity principia_materia.phonon_id.dipole_dipole principia_materia.phonon_id.dynamic_tensors principia_materia.phonon_id.fd_series principia_materia.phonon_id.finite_displacements principia_materia.phonon_id.fourier_interpolation principia_materia.phonon_id.frozen_phonons principia_materia.phonon_id.hsbid principia_materia.phonon_id.lid principia_materia.phonon_id.lid_mesh principia_materia.phonon_id.little_group_adt principia_materia.phonon_id.phonon_db principia_materia.phonon_id.phonon_report_util principia_materia.phonon_id.phonon_tools principia_materia.phonon_id.strained_finite_displacements principia_materia.plotting principia_materia.plotting.kpath principia_materia.plotting.plot_band principia_materia.plotting.plot_errortail principia_materia.representation principia_materia.representation.base_representation principia_materia.representation.charm_bloch_rep principia_materia.representation.cluster_rep principia_materia.representation.direct_product principia_materia.representation.disp_cluster_rep principia_materia.representation.qstar_rep principia_materia.representation.shift_mode principia_materia.representation.single_tensor_rep principia_materia.representation.symmetric_direct_product principia_materia.symmetry principia_materia.symmetry.cornwell_data principia_materia.symmetry.little_group principia_materia.symmetry.point_group principia_materia.tetrahedron principia_materia.tetrahedron.tetrahedra principia_materia.translation_group principia_materia.translation_group.cluster principia_materia.translation_group.crystal principia_materia.translation_group.crystal_ftg principia_materia.translation_group.kpoints principia_materia.translation_group.lattice principia_materia.translation_group.lattice_ftg principia_materia.translation_group.minimum_supercell principia_materia.translation_group.qpoints_n principia_materia.translation_group.wigner_seitz principia_materia.utils principia_materia.utils.config_manager principia_materia.utils.db_utils principia_materia.utils.testing principia_materia.utils.text_file_search principia_materia.visualization

multiplicity (principia_materia.translation_group.kpoints.Kpoints property) (principia_materia.translation_group.lattice_ftg.LatticeFTG property) (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) multiply_mass_matrix() (in module principia_materia.phonon_id.phonon_tools)

N

n (principia_materia.phonon_id.bid.DisplacementGenerator property) n_irreducible_derivatives (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property) (principia_materia.phonon_id.analytic_tensors.AnalyticTensors property) n_irreducible_Qpoints (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) n_vertices (principia_materia.plotting.kpath.KPath property) natoms (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) next() (principia_materia.phonon_id.bid.DisplacementGenerator method) (principia_materia.phonon_id.bid.RandomDisplacementGenerator method)

nonzero_ID_index (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives property) norbitals (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) normalize_displacements() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) nortbials (principia_materia.hamiltonian.model_hamiltonian.ModelHamiltonian property) npoints (principia_materia.plotting.kpath.KPath property) nQpoints (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) nspecies (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) nspin (principia_materia.hamiltonian.hamiltonian.Hamiltonian property)

O

orbitals (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) (principia_materia.translation_group.crystal_ftg.CrystalFTG property) order (principia_materia.mathematics.finite_difference.FiniteDifference attribute) (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) (principia_materia.phonon_id.frozen_phonons.FrozenPhonons property) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements property)

orthogonalize_modes() (principia_materia.representation.base_representation.BaseRepresentation method) orthogonalize_shift_modes() (principia_materia.representation.charm_bloch_rep.CharmBlochRep method) (principia_materia.representation.disp_cluster_rep.DispClusterRep method)

P

parse_args() (in module principia_materia.cli.cli_helper) parse_data() (principia_materia.symmetry.cornwell_data.Cornwell_point_group method) parse_irrep_matr() (principia_materia.symmetry.cornwell_data.Cornwell_point_group method) parse_poscar() (in module principia_materia.io_interface.vasp) path (principia_materia.io_interface.compute_job.ComputeJob property) penalty_linear_mse() (in module principia_materia.mathematics.errortail) penalty_sqrt_mse() (in module principia_materia.mathematics.errortail) penalty_square_mse() (in module principia_materia.mathematics.errortail) PhononHamiltonian (class in principia_materia.hamiltonian.phonon_hamiltonian) PhysicalConstant (class in principia_materia.constants.physical_constant) plot_band() (in module principia_materia.plotting.plot_band) plot_errortail() (in module principia_materia.plotting.plot_errortail) point_on_kpath() (principia_materia.plotting.kpath.KPath method) PointGroup (class in principia_materia.symmetry.point_group) positions (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) positions_cartesian (principia_materia.translation_group.crystal.Crystal property) prepend_hiden_q() (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) prepend_hiden_t() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) principia_materia.cli module principia_materia.cli.bid_cli module principia_materia.cli.cli_helper module principia_materia.cli.hsbid_cli module principia_materia.cli.jobs_cli module principia_materia.cli.lid_cli module principia_materia.cli.lid_mesh_cli module principia_materia.cli.phonon_band_dos_cli module principia_materia.constants module principia_materia.constants.periodic_table module principia_materia.constants.physical_constant module principia_materia.constants.point_group_notation_table module principia_materia.constants.unit_conversion module principia_materia.hamiltonian module principia_materia.hamiltonian.electron_hamiltonian module principia_materia.hamiltonian.hamiltonian module principia_materia.hamiltonian.model_hamiltonian module principia_materia.hamiltonian.phonon_hamiltonian module principia_materia.io_interface module principia_materia.io_interface.array_io module principia_materia.io_interface.base_data_wrapper module principia_materia.io_interface.compute_job module principia_materia.io_interface.compute_job_series module principia_materia.io_interface.data_wrapper module principia_materia.io_interface.hdf5_wrapper module principia_materia.io_interface.jobs_db module principia_materia.io_interface.qpoints_io module principia_materia.io_interface.vasp module principia_materia.io_interface.yaml_dump module principia_materia.mathematics module principia_materia.mathematics.array_utils module principia_materia.mathematics.core_math module principia_materia.mathematics.errortail module principia_materia.mathematics.finite_difference module principia_materia.mathematics.fourier_transform module principia_materia.mathematics.new_fraction module principia_materia.mathematics.smith_normal_form module principia_materia.mathematics.tensor_utils module principia_materia.phonon_id module principia_materia.phonon_id.analytic_dynamic_tensor module principia_materia.phonon_id.analytic_strain_tensor module principia_materia.phonon_id.analytic_tensors module principia_materia.phonon_id.anharmonic_interpolation module principia_materia.phonon_id.bid module

principia_materia.phonon_id.chainrule_derivatives module principia_materia.phonon_id.conductivity module principia_materia.phonon_id.dipole_dipole module principia_materia.phonon_id.dynamic_tensors module principia_materia.phonon_id.fd_series module principia_materia.phonon_id.finite_displacements module principia_materia.phonon_id.fourier_interpolation module principia_materia.phonon_id.frozen_phonons module principia_materia.phonon_id.hsbid module principia_materia.phonon_id.lid module principia_materia.phonon_id.lid_mesh module principia_materia.phonon_id.little_group_adt module principia_materia.phonon_id.phonon_db module principia_materia.phonon_id.phonon_report_util module principia_materia.phonon_id.phonon_tools module principia_materia.phonon_id.strained_finite_displacements module principia_materia.plotting module principia_materia.plotting.kpath module principia_materia.plotting.plot_band module principia_materia.plotting.plot_errortail module principia_materia.representation module principia_materia.representation.base_representation module principia_materia.representation.charm_bloch_rep module principia_materia.representation.cluster_rep module principia_materia.representation.direct_product module principia_materia.representation.disp_cluster_rep module principia_materia.representation.qstar_rep module principia_materia.representation.shift_mode module principia_materia.representation.single_tensor_rep module principia_materia.representation.symmetric_direct_product module principia_materia.symmetry module principia_materia.symmetry.cornwell_data module principia_materia.symmetry.little_group module principia_materia.symmetry.point_group module principia_materia.tetrahedron module principia_materia.tetrahedron.tetrahedra module principia_materia.translation_group module principia_materia.translation_group.cluster module principia_materia.translation_group.crystal module principia_materia.translation_group.crystal_ftg module principia_materia.translation_group.kpoints module principia_materia.translation_group.lattice module principia_materia.translation_group.lattice_ftg module principia_materia.translation_group.minimum_supercell module principia_materia.translation_group.qpoints_n module principia_materia.translation_group.wigner_seitz module principia_materia.utils module principia_materia.utils.config_manager module principia_materia.utils.db_utils module principia_materia.utils.testing module principia_materia.utils.text_file_search module principia_materia.visualization module project_fd_results() (principia_materia.phonon_id.fd_series.FDSeries method) project_irrep() (principia_materia.representation.base_representation.BaseRepresentation method) ptets (principia_materia.tetrahedron.tetrahedra.Tetrahedra property)

Q

Qpoint (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) qpoint_displacement_rep (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) Qpoints (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property)

Qpoints_orbits (principia_materia.translation_group.qpoints_n.QpointsN property) QpointsN (class in principia_materia.translation_group.qpoints_n) (principia_materia.phonon_id.hsbid.HSBID property) QpointsPerm (class in principia_materia.translation_group.qpoints_n) QStarRep (class in principia_materia.representation.qstar_rep)

R

R (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) R_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) rabc (principia_materia.translation_group.lattice.Lattice property) rabg (principia_materia.translation_group.lattice.Lattice property) RandomDisplacementGenerator (class in principia_materia.phonon_id.bid) rdim (principia_materia.representation.base_representation.BaseRepresentation property) (principia_materia.representation.symmetric_direct_product.SymmetricDirectProduct property) realdisp_associated_displacements (principia_materia.phonon_id.frozen_phonons.FrozenPhonons attribute) realdisp_cs_index (principia_materia.phonon_id.frozen_phonons.FrozenPhonons attribute) realdisp_transformation_matrices (principia_materia.phonon_id.frozen_phonons.FrozenPhonons attribute) reciprocal() (in module principia_materia.phonon_id.conductivity) register_dtype() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) register_structure_datawrapper_type() (in module principia_materia.translation_group) register_structure_hdf5wrapper_type() (in module principia_materia.translation_group) remove_filter() (principia_materia.io_interface.jobs_db.JobsDB method) rescale_kmesh() (principia_materia.io_interface.compute_job.ComputeJob method)

reset() (principia_materia.phonon_id.bid.DisplacementGenerator method) (principia_materia.phonon_id.bid.RandomDisplacementGenerator method) reset_filters() (principia_materia.io_interface.jobs_db.JobsDB method) rlattice_to_kpoints() (principia_materia.translation_group.kpoints.Kpoints method) rotate() (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.crystal_ftg.CrystalFTG method) rotate_atoms() (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.crystal.Crystal method) rotate_tensor() (in module principia_materia.mathematics.tensor_utils) rotated_kpoints (principia_materia.translation_group.kpoints.Kpoints property) rotated_lattice_points (principia_materia.translation_group.lattice_ftg.LatticeFTG attribute) row_in_table() (principia_materia.utils.db_utils.SQLiteDB method) rvec (principia_materia.plotting.kpath.KPath property) (principia_materia.translation_group.lattice.Lattice property) rvec_bz (principia_materia.translation_group.kpoints.Kpoints property) rvol (principia_materia.translation_group.lattice.Lattice property)

S

S (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) S_text (principia_materia.symmetry.cornwell_data.Cornwell_group_matrices attribute) save_AnalyticTensors_to_hdf5() (in module principia_materia.phonon_id.analytic_tensors) save_bid_errortails() (in module principia_materia.phonon_id.bid) save_BID_to_hdf5() (in module principia_materia.phonon_id.bid) save_ChainruleDerivatives_to_hdf5() (in module principia_materia.phonon_id.chainrule_derivatives) save_DipoleDipole_to_yaml() (in module principia_materia.phonon_id.dipole_dipole) save_dynamic_tensor_to_hdf5() (in module principia_materia.phonon_id.frozen_phonons) save_DynamicTensors_to_hdf5() (in module principia_materia.phonon_id.dynamic_tensors) save_FD_config_to_hdf5() (in module principia_materia.phonon_id.finite_displacements) save_FD_config_to_yaml() (in module principia_materia.phonon_id.finite_displacements) save_FDSeries_results_to_hdf5() (in module principia_materia.phonon_id.fd_series) save_FDSeries_to_hdf5() (in module principia_materia.phonon_id.fd_series) save_FourierInterpolation_to_hdf5() (in module principia_materia.phonon_id.fourier_interpolation) save_fp_errortails() (in module principia_materia.phonon_id.frozen_phonons) save_HSBID_to_hdf5() (in module principia_materia.phonon_id.hsbid) save_LIDMesh_to_hdf5() (in module principia_materia.phonon_id.lid_mesh) save_LIDMesh_to_yaml() (in module principia_materia.phonon_id.lid_mesh) save_LittleGroupADT_to_hdf5() (in module principia_materia.phonon_id.little_group_adt) save_LoneID_to_hdf5() (in module principia_materia.phonon_id.lid) save_LoneQ_to_hdf5() (in module principia_materia.phonon_id.frozen_phonons) save_metadata() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) (principia_materia.io_interface.jobs_db.JobsDB method) save_modelhamiltonian_to_hdf5() (in module principia_materia.hamiltonian.model_hamiltonian) save_modelhamiltonian_to_yaml() (in module principia_materia.hamiltonian.model_hamiltonian) save_StrainedFD_config_to_hdf5() (in module principia_materia.phonon_id.strained_finite_displacements) save_StrainedFD_config_to_yaml() (in module principia_materia.phonon_id.strained_finite_displacements) save_structure() (in module principia_materia.translation_group) save_table_info() (principia_materia.io_interface.jobs_db.JobsDB method) scattering_rate_boundary() (principia_materia.phonon_id.conductivity.Conductivity method) search() (in module principia_materia.utils.text_file_search) search_table() (principia_materia.utils.db_utils.SQLiteDB method) self_check() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method) series_exists (principia_materia.io_interface.compute_job_series.ComputeJobSeries property) set_ADT() (principia_materia.phonon_id.analytic_tensors.AnalyticTensors method) set_alias() (principia_materia.symmetry.point_group.PointGroup method) set_analytic_tensor() (principia_materia.phonon_id.lid.LoneID_FP method) set_basis() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) set_chainrule_derivatives() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.hsbid.HSBID method) set_chainrule_matrix() (principia_materia.phonon_id.bid.BID method) set_charmblochrep() (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) set_clas() (principia_materia.symmetry.point_group.PointGroup method) set_ct() (principia_materia.symmetry.point_group.PointGroup method) set_D() (principia_materia.phonon_id.analytic_tensors.AnalyticTensors method) (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) set_defaults() (principia_materia.cli.bid_cli.BIDCLI method) (principia_materia.cli.hsbid_cli.HSBIDCLI method) (principia_materia.cli.lid_mesh_cli.LIDMeshCLI method) set_delta() (principia_materia.mathematics.finite_difference.FiniteDifference method) (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_deltas() (principia_materia.phonon_id.fd_series.FDSeries method) set_density_matrix() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) set_dipole() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) (principia_materia.phonon_id.conductivity.Conductivity method) set_dipoledipole() (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) set_dipoledipole_contribution() (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) set_displacement_vectors() (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_displacements() (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) (principia_materia.phonon_id.frozen_phonons.LoneQ_FP method) (principia_materia.phonon_id.lid.LoneID_FP method) set_displacements_basis() (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) (principia_materia.phonon_id.frozen_phonons.LoneQ_FP method) (principia_materia.phonon_id.lid.LoneID_FP method) set_dynamic_tensor() (principia_materia.phonon_id.frozen_phonons.LoneQ_FP method) (principia_materia.phonon_id.lid.LoneID_FP method) set_dynamic_tensors_wrapper() (in module principia_materia.cli.cli_helper) set_eigenvalues() (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) set_errortail_results() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.fd_series.FDSeries method) (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) (principia_materia.phonon_id.hsbid.HSBID method) (principia_materia.phonon_id.lid_mesh.LIDMesh method) set_errortail_wrapper() (in module principia_materia.cli.cli_helper) set_fermi_energy() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) set_finite_difference() (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_finite_displacements_wrapper() (in module principia_materia.cli.cli_helper) set_fourier_interpolation_wrapper() (in module principia_materia.cli.cli_helper) set_gmatr() (principia_materia.symmetry.point_group.PointGroup method) set_hamiltonian() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) (principia_materia.hamiltonian.model_hamiltonian.ModelHamiltonian method) (principia_materia.hamiltonian.phonon_hamiltonian.PhononHamiltonian method) set_hamiltonian_at_kpoints() (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) set_hamiltonian_from_mesh() (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) set_hsbid() (principia_materia.phonon_id.hsbid.HSBID method) set_iname() (principia_materia.symmetry.point_group.PointGroup method) set_irreducible_basis_via_contraction() (principia_materia.representation.symmetric_direct_product.SymmetricDirectProduct method) set_irreducible_D() (principia_materia.phonon_id.analytic_tensors.AnalyticTensors method) (principia_materia.phonon_id.dynamic_tensors.DynamicTensors method) (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) set_irreducible_derivative_names() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) set_irreducible_derivatives() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) (principia_materia.phonon_id.lid.LoneID_FP method) (principia_materia.phonon_id.little_group_adt.LittleGroupADT method) set_irreducible_derivatives_wrapper() (in module principia_materia.cli.cli_helper) set_irreducible_strains() (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) set_irrep_matr() (principia_materia.symmetry.point_group.PointGroup method) set_job_interface_wrapper() (in module principia_materia.cli.cli_helper) set_jobname_prefix() (principia_materia.phonon_id.fd_series.FDSeries method)

set_jobname_template() (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_jobs() (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_kmesh() (principia_materia.io_interface.compute_job.ComputeJob method) set_kpath() (principia_materia.plotting.kpath.KPath method) set_lattice_dynamic_wrapper() (in module principia_materia.cli.cli_helper) set_lattice_points() (principia_materia.translation_group.lattice_ftg.LatticeFTG method) set_lattice_points_diagonal() (principia_materia.translation_group.lattice_ftg.LatticeFTG method) set_lattice_points_generic() (principia_materia.translation_group.lattice_ftg.LatticeFTG method) set_lid() (principia_materia.phonon_id.lid_mesh.LIDMesh method) set_measurement_alias() (principia_materia.phonon_id.fd_series.FDSeries method) set_measurements() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.fd_series.FDSeries method) set_mirror_notation() (principia_materia.symmetry.point_group.PointGroup method) set_naive_basis() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) set_naive_displacements() (principia_materia.phonon_id.frozen_phonons.LoneQ_FP method) set_naive_displacements_basis() (principia_materia.phonon_id.frozen_phonons.LoneQ_FP method) set_nd() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) set_object() (principia_materia.cli.bid_cli.BIDCLI method) (principia_materia.cli.hsbid_cli.HSBIDCLI method) (principia_materia.cli.lid_mesh_cli.LIDMeshCLI method) set_output() (principia_materia.io_interface.compute_job.ComputeJob method) set_Phi() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) (principia_materia.phonon_id.conductivity.Conductivity method) (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) set_q_direction() (principia_materia.phonon_id.anharmonic_interpolation.AnharmincInterpolation method) set_qpoint_displacement_rep() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.little_group_adt.LittleGroupADT method) set_raw_results() (principia_materia.phonon_id.finite_displacements.FiniteDisplacements method) set_realspace_displacements() (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) set_results() (principia_materia.phonon_id.bid.BID method) (principia_materia.phonon_id.fd_series.FDSeries method) (principia_materia.phonon_id.frozen_phonons.FrozenPhonons method) (principia_materia.phonon_id.hsbid.HSBID method) (principia_materia.phonon_id.lid_mesh.LIDMesh method) set_self_energy() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) set_shift_mode_vectors() (principia_materia.representation.shift_mode.ShiftMode method) set_static_files() (principia_materia.io_interface.compute_job_series.ComputeJobSeries method) set_stencils() (principia_materia.mathematics.finite_difference.FiniteDifference method) set_stencils_1d() (principia_materia.mathematics.finite_difference.FiniteDifference method) set_steps() (principia_materia.mathematics.finite_difference.FiniteDifference method) set_strain() (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_strain_delta() (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_strain_internal_displacements() (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements method) set_strain_rep() (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) set_structure_arguments() (in module principia_materia.cli.cli_helper) set_structure_wrapper() (in module principia_materia.cli.cli_helper) set_subgroups() (principia_materia.symmetry.point_group.PointGroup method) set_symmetric_basis() (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives method) set_table() (principia_materia.io_interface.jobs_db.JobsDB method) set_target_irrep_products() (principia_materia.phonon_id.lid.LoneID_FP method) set_tetrahedra() (principia_materia.hamiltonian.hamiltonian.Hamiltonian method) set_total_energy() (principia_materia.hamiltonian.electron_hamiltonian.ElectronHamiltonian method) set_vectorized_tensor() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) set_Wigner_Seitz_map() (principia_materia.phonon_id.fourier_interpolation.FourierInterpolation method) set_ws_cell() (principia_materia.translation_group.lattice.Lattice method) setup_parsers() (in module principia_materia.cli.jobs_cli) (in module principia_materia.cli.lid_cli) (in module principia_materia.cli.phonon_band_dos_cli) shift_atom() (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.crystal_ftg.CrystalFTG method) shift_atoms() (principia_materia.translation_group.cluster.Cluster method) shift_mode_vectors (principia_materia.representation.shift_mode.ShiftMode attribute) shift_origin() (principia_materia.translation_group.cluster.Cluster method) ShiftMode (class in principia_materia.representation.shift_mode) shortest_diagonals (principia_materia.tetrahedron.tetrahedra.Tetrahedra property) similarity_transform() (principia_materia.translation_group.lattice.Lattice method) SingleTensorRep (class in principia_materia.representation.single_tensor_rep) SmithNormalForm() (in module principia_materia.mathematics.smith_normal_form) solve_irreducible_derivatives() (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor method) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor method) species (principia_materia.translation_group.cluster.Cluster attribute) (principia_materia.translation_group.cluster.Cluster property) species_names (principia_materia.translation_group.cluster.Cluster property) (principia_materia.translation_group.crystal_ftg.CrystalFTG property) spin (principia_materia.hamiltonian.hamiltonian.Hamiltonian property) SQLiteDB (class in principia_materia.utils.db_utils) store_characters() (principia_materia.symmetry.point_group.PointGroup method) strain() (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.lattice.Lattice method) strain_delta (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements property) StrainedFiniteDisplacements (class in principia_materia.phonon_id.strained_finite_displacements) structure (principia_materia.io_interface.compute_job.ComputeJob property) (principia_materia.io_interface.compute_job_series.ComputeJobSeries property) (principia_materia.io_interface.jobs_db.JobsDB property) summarize_bid() (in module principia_materia.phonon_id.phonon_report_util) summarize_hsbid() (in module principia_materia.phonon_id.phonon_report_util) summarize_lid() (in module principia_materia.phonon_id.phonon_report_util) summarize_lid_mesh() (in module principia_materia.phonon_id.phonon_report_util) summarize_structure() (in module principia_materia.phonon_id.phonon_report_util) supa (principia_materia.translation_group.crystal_ftg.CrystalFTG property) (principia_materia.translation_group.kpoints.Kpoints property) (principia_materia.translation_group.lattice_ftg.LatticeFTG property) (principia_materia.translation_group.qpoints_n.QpointsN property) (principia_materia.translation_group.qpoints_n.QpointsPerm property) supa_atoms_map (principia_materia.translation_group.crystal_ftg.CrystalFTG property) supa_is_diagonal (principia_materia.translation_group.lattice_ftg.LatticeFTG property) supa_translations (principia_materia.translation_group.crystal_ftg.CrystalFTG property) SymmetricDirectProduct (class in principia_materia.representation.symmetric_direct_product) SymmetricQStarRep (class in principia_materia.representation.qstar_rep) symmetrized_tensor_shape (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property) symmetrized_vectorized_tensor (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property)

T

table_exists() (principia_materia.utils.db_utils.SQLiteDB method) tensor_shape (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property) tet_kpoint_ind (principia_materia.tetrahedron.tetrahedra.Tetrahedra attribute) tet_kpoint_ind_fort (principia_materia.tetrahedron.tetrahedra.Tetrahedra property) tet_mult (principia_materia.tetrahedron.tetrahedra.Tetrahedra property) Tetrahedra (class in principia_materia.tetrahedron.tetrahedra) thermal_conductivity_LBTE() (principia_materia.phonon_id.conductivity.Conductivity method) thermal_conductivity_RTA() (principia_materia.phonon_id.conductivity.Conductivity method) to_dict() (principia_materia.translation_group.cluster.Cluster method) (principia_materia.translation_group.crystal.Crystal method) (principia_materia.translation_group.crystal_ftg.CrystalFTG method) (principia_materia.translation_group.kpoints.Kpoints method) (principia_materia.translation_group.lattice.Lattice method) (principia_materia.translation_group.lattice_ftg.LatticeFTG method) (principia_materia.translation_group.qpoints_n.QpointsN method) (principia_materia.translation_group.qpoints_n.QpointsPerm method)

tol (principia_materia.translation_group.crystal_ftg.CrystalFTG property) tpoints (principia_materia.hamiltonian.model_hamiltonian.ModelHamiltonian property) tuple_to_str() (in module principia_materia.io_interface) two_phonon_dos() (principia_materia.phonon_id.conductivity.Conductivity method)

U

uniq_displacements (principia_materia.phonon_id.finite_displacements.FiniteDisplacements property) uniq_steps (principia_materia.mathematics.finite_difference.FiniteDifference attribute) (principia_materia.mathematics.finite_difference.FiniteDifference property) uniq_strains (principia_materia.phonon_id.strained_finite_displacements.StrainedFiniteDisplacements property) unique_qpoints (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property)

UnitConversion (class in principia_materia.constants.unit_conversion) units (principia_materia.hamiltonian.hamiltonian.Hamiltonian property) unknown_ID (principia_materia.phonon_id.chainrule_derivatives.ChainruleDerivatives property) update_recursive() (in module principia_materia.utils.config_manager) update_table() (principia_materia.utils.db_utils.SQLiteDB method)

V

vec (principia_materia.translation_group.lattice.Lattice property) vectorized_tensor (principia_materia.phonon_id.analytic_dynamic_tensor.AnalyticDynamicTensor property) (principia_materia.phonon_id.analytic_strain_tensor.AnalyticStrainTensor property) verify_data() (principia_materia.io_interface.base_data_wrapper.BaseDataWrapper method)

vertices (principia_materia.plotting.kpath.KPath property) vertices_distances (principia_materia.plotting.kpath.KPath property) vertices_names (principia_materia.plotting.kpath.KPath property) vol (principia_materia.translation_group.lattice.Lattice property)

W

weight() (principia_materia.translation_group.wigner_seitz.WignerSeitz method) WignerSeitz (class in principia_materia.translation_group.wigner_seitz)

wrapper_to_argparse() (in module principia_materia.cli.cli_helper) write_poscar() (in module principia_materia.io_interface.vasp) ws_weight() (principia_materia.translation_group.lattice.Lattice method)

Y

yaml_dumps() (in module principia_materia.io_interface.yaml_dump)