Index

A

a_bulk (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) a_pc (PAOFLOW.models.band_unfold.UnfoldResult attribute) a_sc (PAOFLOW.models.band_unfold.UnfoldResult attribute) ACBN0 (class in PAOFLOW.ACBN0) ACBN0_Hartree (class in PAOFLOW.ACBN0) accumulate_dos() (in module PAOFLOW.transport.calculators.accumulation) accumulate_transmission() (in module PAOFLOW.transport.calculators.accumulation) acoustic_model() (in module PAOFLOW.boltzmann.do_tau_models) active_gamma_labels() (in module PAOFLOW.models.edtb_params) active_sk_names_for_basis() (in module PAOFLOW.models.edtb_params) adaptive_smearing() (PAOFLOW.PAOFLOW.PAOFLOW method) add_default_arrays() (PAOFLOW.DataController.DataController method) add_ext_field() (in module PAOFLOW.hamiltonian.add_ext_field) add_external_fields() (PAOFLOW.PAOFLOW.PAOFLOW method) add_U_TR() (in module PAOFLOW.hamiltonian.pao_sym) add_U_wyc() (in module PAOFLOW.hamiltonian.pao_sym) adhoc_spin_orbit() (PAOFLOW.PAOFLOW.PAOFLOW method) advanced (PAOFLOW.transport.data.ConductorData attribute) AdvancedSettings (class in PAOFLOW.transport.data) AflowSource (class in PAOFLOW.gen.qe_input.sources.aflow) AFLUX_API (in module PAOFLOW.gen.qe_input.sources.aflow) alat (PAOFLOW.models.edtb_params.EDTBModel property) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) all_evals (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) allocate() (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem method) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) (PAOFLOW.transport.workspace.workspace.Workspace method) allocated (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.workspace.workspace.Workspace attribute) allow_ext_near_walls (PAOFLOW.pyskeaf.config.SkeafConfig attribute) AMCONV (in module PAOFLOW.utils.constants) AMU_RY (in module PAOFLOW.elphon.elph_bloch) (in module PAOFLOW.elphon.qe_matdyn) angles (PAOFLOW.pyskeaf.results.SKEAFResult attribute) ANGS_TO_BOHR (in module PAOFLOW.ACBN0) ANGSTROM_AU (in module PAOFLOW.models.dual_params) (in module PAOFLOW.utils.constants) anomalous_Hall() (PAOFLOW.PAOFLOW.PAOFLOW method) apply_eigenchannels() (in module PAOFLOW.transport.conductor_orchestration) apply_lead_convergence() (in module PAOFLOW.transport.conductor_orchestration) apply_onsite_shifts() (in module PAOFLOW.transport.conductor_orchestration) apply_t_rev() (in module PAOFLOW.hamiltonian.pao_sym) area (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) ArrayLike (in module PAOFLOW.pyskeaf.interp)

ask() (in module PAOFLOW.gen.paoflow_driver) ask_choice() (in module PAOFLOW.gen.paoflow_driver) ask_float() (in module PAOFLOW.gen.paoflow_driver) ask_int() (in module PAOFLOW.gen.paoflow_driver) ask_yes_no() (in module PAOFLOW.gen.paoflow_driver) assemble_beta_projections_jm() (in module PAOFLOW.hamiltonian.nonlocal_velocity) assemble_beta_projections_k() (in module PAOFLOW.hamiltonian.nonlocal_velocity) assemble_eph_tensor() (in module PAOFLOW.elphon.do_gkq) assemble_g_bloch() (in module PAOFLOW.elphon.eph_kq) assemble_g_kq() (in module PAOFLOW.elphon.gkq) assign_jm() (in module PAOFLOW.projection.do_atwfc_proj) at_k() (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) atid (PAOFLOW.utils.pyints.CGBF attribute) atom_index (PAOFLOW.transport.partition.types.AtomOrbitals attribute) atom_map (PAOFLOW.models.band_unfold.UnfoldResult attribute) atomic_proj (PAOFLOW.transport.data.ConductorData attribute) AtomicProjectionOverlapSettings (class in PAOFLOW.transport.data) AtomOrbitals (class in PAOFLOW.transport.partition.types) atoms_list (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) attach_nac() (in module PAOFLOW.phonon.do_phonopy) AU (in module PAOFLOW.utils.constants) AU_KB (in module PAOFLOW.utils.constants) AU_SEC (in module PAOFLOW.utils.constants) AU_TERAHERTZ (in module PAOFLOW.utils.constants) AU_TO_OHMCMM1 (in module PAOFLOW.utils.constants) AU_TO_VMM1 (in module PAOFLOW.utils.constants) augment_with_bands_path() (PAOFLOW.models.sk_fitting.SKFitterEDTBHSP method) aurl_to_url() (in module PAOFLOW.gen.qe_input.sources.aflow) AUTOA (in module PAOFLOW.projection.do_atwfc_proj) aux (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) available() (in module PAOFLOW.acbn0_native) (in module PAOFLOW.epsilon_native) available_ae_shells() (in module PAOFLOW.inputs.basis_presets) available_sources() (in module PAOFLOW.gen.qe_input.sources) average_orbits() (in module PAOFLOW.pyskeaf.orbits) AveragedOrbit (class in PAOFLOW.pyskeaf.orbits) avg_coords_ruc (PAOFLOW.pyskeaf.results.Orbit attribute) avg_coords_ruc_std (PAOFLOW.pyskeaf.results.Orbit attribute) avg_same_frac (PAOFLOW.pyskeaf.config.SkeafConfig attribute) avg_time() (PAOFLOW.transport.utils.timing.Clock method) avg_xy_frac (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) avg_xyz_ruc (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.orbits.ExtremalOrbit attribute) avg_xyz_ruc_std (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) AVOGADRO (in module PAOFLOW.phonon.do_qha)

B

B0() (in module PAOFLOW.utils.pyints) B_array() (in module PAOFLOW.utils.pyints) band_electron_volume (PAOFLOW.pyskeaf.dos.DosResult attribute) band_hole_volume (PAOFLOW.pyskeaf.dos.DosResult attribute) band_loop_H() (in module PAOFLOW.spectrum.do_bands) (in module PAOFLOW.spectrum.do_eigh) (in module PAOFLOW.topology.do_berry_phase) (in module PAOFLOW.topology.do_find_Weyl) (in module PAOFLOW.topology.do_topology) band_loop_S() (in module PAOFLOW.spectrum.do_eigh) band_max (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) (PAOFLOW.pyskeaf.dos.DosResult attribute) band_min (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) (PAOFLOW.pyskeaf.dos.DosResult attribute) band_volume (PAOFLOW.pyskeaf.results.SKEAFResult attribute) bands (PAOFLOW.gen.fermi_plotter.FermiSurfData attribute) bands() (PAOFLOW.PAOFLOW.PAOFLOW method) bands_calc() (in module PAOFLOW.spectrum.do_bands) (in module PAOFLOW.topology.do_berry_phase) basis (PAOFLOW.ACBN0.ACBN0 attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOCatalog attribute) BASIS_GEN_BLOCK (in module PAOFLOW.gen.paoflow_driver) basis_index (PAOFLOW.hamiltonian.nonlocal_velocity.PAOOrbitalEntry attribute) basis_labels (PAOFLOW.ACBN0.ACBN0 attribute) basis_offset (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSiteData attribute) basispath (PAOFLOW.ACBN0.ACBN0 attribute) BCC_PATH (in module PAOFLOW.models.band_unfold) BCC_SYM_POINTS (in module PAOFLOW.models.band_unfold) berry_eigvals_cont() (in module PAOFLOW.topology.do_berry_phase) berry_kpnts_interpolation_mesh() (in module PAOFLOW.topology.do_berry_phase) berry_phase() (PAOFLOW.PAOFLOW.PAOFLOW method) berry_phase_cont() (in module PAOFLOW.topology.do_berry_phase) beta_lm_per_site (PAOFLOW.hamiltonian.nonlocal_velocity.NLRealSpaceTables attribute) beta_site (PAOFLOW.hamiltonian.nonlocal_velocity.NLPair attribute) BetaCatalog (class in PAOFLOW.hamiltonian.nonlocal_velocity) BetaSiteData (class in PAOFLOW.hamiltonian.nonlocal_velocity) BetaSpeciesData (class in PAOFLOW.hamiltonian.nonlocal_velocity) bias_grid (PAOFLOW.transport.results.TransportResults attribute) binomial() (in module PAOFLOW.utils.pyints) binomial_prefactor() (in module PAOFLOW.utils.pyints) blc_00C (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) blc_00L (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) blc_00R (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) blc_01L (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) blc_01R (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) blc_blocks (PAOFLOW.transport.conductor_steps.ConductorStepState attribute) (PAOFLOW.Transport.Transport attribute) blc_CR (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) blc_LC (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) bloch_hamiltonian() (in module PAOFLOW.elphon.eph_kq) blocks (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem property) BOHR_RADIUS_ANGS (in module PAOFLOW.ACBN0) (in module PAOFLOW.utils.constants) BOHR_RADIUS_CM (in module PAOFLOW.utils.constants) BOHR_RADIUS_SI (in module PAOFLOW.utils.constants) BOHR_TO_ANG (in module PAOFLOW.phonon.do_qha) born_charges() (PAOFLOW.PAOFLOW.PAOFLOW method) bravais_hint (PAOFLOW.gen.qe_input.record.MaterialRecord attribute)

bravais_to_ibrav() (in module PAOFLOW.inputs.lattice_format) broadcast_attribute() (PAOFLOW.DataController.DataController method) broadcast_data_arrays() (PAOFLOW.DataController.DataController method) broadcast_data_attributes() (PAOFLOW.DataController.DataController method) broadcast_single_array() (PAOFLOW.DataController.DataController method) broadcast_single_list() (PAOFLOW.DataController.DataController method) build_acbn0_plot_script() (in module PAOFLOW.gen.paoflow_driver) build_acbn0_script() (in module PAOFLOW.gen.paoflow_driver) build_aewfc_basis() (in module PAOFLOW.projection.do_atwfc_proj) build_arrays_adhoc_soc() (PAOFLOW.DataController.DataController method) build_atom_orbital_inventory() (in module PAOFLOW.transport.partition.orbital_inventory) build_basis_dict() (in module PAOFLOW.projection.upf_gaussfit) build_bias_grid() (in module PAOFLOW.transport.calculators.current) build_conductor_blocks() (in module PAOFLOW.transport.conductor_steps) build_conductor_data() (in module PAOFLOW.transport.data) build_conductor_input_values() (in module PAOFLOW.transport.conductor_steps) build_dv_symmetry_operators() (in module PAOFLOW.elphon.symmetry) build_elphon_plot_script() (in module PAOFLOW.gen.paoflow_driver) build_elphon_script() (in module PAOFLOW.gen.paoflow_driver) build_from_pythTB() (in module PAOFLOW.models.models) build_generic_soc() (in module PAOFLOW.hamiltonian.do_spin_orbit) build_hamiltonian() (PAOFLOW.models.dual_params.DualParamModel method) (PAOFLOW.models.dual_params.MultiParamModel method) build_hamiltonian_blocks() (PAOFLOW.Transport.Transport method) build_hk() (PAOFLOW.spectrum.sparse_bands.SparseEDTB method) build_Hks() (in module PAOFLOW.hamiltonian.do_build_pao_hamiltonian) build_jm_transformation_matrix() (in module PAOFLOW.hamiltonian.nonlocal_velocity) build_mixed_basis() (in module PAOFLOW.projection.do_atwfc_proj) build_model_dict() (PAOFLOW.models.sk_fitting.MultiGeomEDTB method) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD method) (PAOFLOW.models.sk_fitting.SKFitter method) (PAOFLOW.models.sk_fitting.SKFitterEDTB method) build_nl_real_space_tables() (in module PAOFLOW.hamiltonian.nonlocal_velocity) build_nonlocal_velocity_jm_kspace() (in module PAOFLOW.hamiltonian.nonlocal_velocity) build_nonlocal_velocity_kspace() (in module PAOFLOW.hamiltonian.nonlocal_velocity) BUILD_NUMBER (in module PAOFLOW.pyskeaf.constants) build_phonon_plot_script() (in module PAOFLOW.gen.paoflow_driver) build_phonon_script() (in module PAOFLOW.gen.paoflow_driver) build_plot_script() (in module PAOFLOW.gen.paoflow_driver) build_Pn() (in module PAOFLOW.projection.do_projectability) build_pswfc_basis_all() (in module PAOFLOW.projection.do_atwfc_proj) build_qe_input() (in module PAOFLOW.gen.qe_input.writer) build_raman_plot_script() (in module PAOFLOW.gen.paoflow_driver) build_raman_script() (in module PAOFLOW.gen.paoflow_driver) build_run_script() (in module PAOFLOW.gen.paoflow_driver) build_self_energies_from_blocks() (in module PAOFLOW.transport.calculators.leads_self_energy) build_slice() (in module PAOFLOW.pyskeaf.slice_ops) build_supercell_HRs() (in module PAOFLOW.elphon.dvscf_fd) build_TB_model() (in module PAOFLOW.models.models) build_U_matrix() (in module PAOFLOW.hamiltonian.pao_sym) build_ws_images() (in module PAOFLOW.elphon.qe_matdyn) builtin_tau_model() (in module PAOFLOW.boltzmann.do_tau_models) bxsf (PAOFLOW.pyskeaf.results.SKEAFResult attribute) bxsf_filename (PAOFLOW.pyskeaf.results.SKEAFResult attribute) bxsf_from_arrays() (in module PAOFLOW.pyskeaf.paoflow_adapter) BXSFData (class in PAOFLOW.pyskeaf.io_bxsf) BXSFError BXSFRun (class in PAOFLOW.pyskeaf.runner)

C

C (in module PAOFLOW.utils.constants) C2DB_HOST (in module PAOFLOW.gen.qe_input.sources.c2db) C2dbSource (class in PAOFLOW.gen.qe_input.sources.c2db) calc_atwfc_k() (in module PAOFLOW.projection.do_atwfc_proj) calc_gkspace() (in module PAOFLOW.projection.do_atwfc_proj) calc_gvec_VASP() (in module PAOFLOW.projection.do_atwfc_proj) calc_N() (in module PAOFLOW.boltzmann.do_doping) calc_proj_k() (in module PAOFLOW.projection.do_atwfc_proj) calc_ylmg() (in module PAOFLOW.projection.do_atwfc_proj) calc_ylmg_complex_0() (in module PAOFLOW.projection.do_atwfc_proj) calc_ylmg_so() (in module PAOFLOW.projection.do_atwfc_proj) calculated (PAOFLOW.pyskeaf.runner.BXSFRun property) calculation_type (PAOFLOW.transport.data.ConductorData attribute) CalculationType (in module PAOFLOW.transport.data) call_count (PAOFLOW.transport.utils.timing.Clock attribute) Carriers (in module PAOFLOW.transport.data) carriers (PAOFLOW.transport.data.ConductorData attribute) CARTESIAN (in module PAOFLOW.elphon.displacements) cartesian_derivatives_from_directional() (in module PAOFLOW.elphon.symmetry) cartesian_to_crystal() (in module PAOFLOW.transport.utils.converters) CC (in module PAOFLOW.utils.constants) cell_lengths_angles() (in module PAOFLOW.inputs.lattice_format) cell_rows_to_matrix() (in module PAOFLOW.gen.qe_input.writer) celldm_from_namelist() (in module PAOFLOW.inputs.lattice_format) cfs_index (PAOFLOW.pyskeaf.orbits.ExtremalOrbit attribute) CGBF (class in PAOFLOW.utils.pyints) channel_index (PAOFLOW.hamiltonian.nonlocal_velocity.PAOOrbitalEntry attribute) CHANNEL_L_MAP (in module PAOFLOW.models.sk_fitting) CHANNEL_LABELS (in module PAOFLOW.models.sk_fitting) channels (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSpeciesData attribute) check() (in module PAOFLOW.hamiltonian.pao_sym) check_leads_are_identical() (in module PAOFLOW.transport.hamiltonian.hamiltonian_init) checkerboard_pythtb() (in module PAOFLOW.models.models) Chunk (class in PAOFLOW.pyskeaf.orbits) chunk_index (PAOFLOW.pyskeaf.orbits.ExtremalOrbit attribute) cie_cmf() (in module PAOFLOW.graphics.color) clear() (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) clebsch_gordan() (in module PAOFLOW.topology.clebsch_gordan) clebsch_jm_matrix() (in module PAOFLOW.projection.do_atwfc_proj) Clock (class in PAOFLOW.transport.utils.timing) clocks (PAOFLOW.transport.utils.timing.TimingManager attribute) CM1TOEV (in module PAOFLOW.utils.constants) collect_acbn0() (in module PAOFLOW.gen.paoflow_driver) collect_common() (in module PAOFLOW.gen.paoflow_driver) collect_elphon() (in module PAOFLOW.gen.paoflow_driver) collect_phonon() (in module PAOFLOW.gen.paoflow_driver) collect_run() (in module PAOFLOW.gen.paoflow_driver) comm (in module PAOFLOW.boltzmann.do_Boltz_tensors) (in module PAOFLOW.boltzmann.do_doping) (in module PAOFLOW.hamiltonian.do_build_pao_hamiltonian) (in module PAOFLOW.hamiltonian.do_d2Hd2k) (in module PAOFLOW.hamiltonian.do_real_space) (in module PAOFLOW.hamiltonian.pao_sym) (in module PAOFLOW.projection.do_atwfc_proj) (in module PAOFLOW.projection.do_minimal) (in module PAOFLOW.response.do_epsilon) (in module PAOFLOW.response.do_Hall) (in module PAOFLOW.response.do_rashba_edelstein) (in module PAOFLOW.spectrum.do_bands) (in module PAOFLOW.spectrum.do_dos) (in module PAOFLOW.spectrum.do_Efermi) (in module PAOFLOW.spectrum.do_pdos) (in module PAOFLOW.spectrum.kpnts_interpolation_mesh) (in module PAOFLOW.topology.do_find_Weyl) (in module PAOFLOW.transport.io.log_module) (in module PAOFLOW.transport.parsers.parser_base) (in module PAOFLOW.transport.utils.timing) (in module PAOFLOW.utils.communication) (in module PAOFLOW.writers.write4bt2) (PAOFLOW.DataController.DataController attribute) (PAOFLOW.PAOFLOW.PAOFLOW attribute) compound (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) compute_bands() (PAOFLOW.models.edtb_params.EDTBModel method) (PAOFLOW.spectrum.sparse_bands.SparseEDTB method) compute_born_and_epsilon() (in module PAOFLOW.phonon.do_born_charges) compute_broadening_matrix() (in module PAOFLOW.transport.calculators.broadening) compute_conductor_green_function() (in module PAOFLOW.transport.calculators.green) compute_conductor_results() (in module PAOFLOW.transport.conductor_pipeline)

compute_current() (PAOFLOW.Transport.Transport method) compute_current_vs_bias() (in module PAOFLOW.transport.calculators.current) compute_dos() (in module PAOFLOW.pyskeaf.dos) (PAOFLOW.Transport.Transport method) compute_dV() (in module PAOFLOW.elphon.dvscf_fd) compute_fourier_phase_table() (in module PAOFLOW.transport.grid.kpoints) compute_full_grid_results() (in module PAOFLOW.transport.conductor_orchestration) compute_greens_functions() (PAOFLOW.Transport.Transport method) compute_gruneisen_band() (in module PAOFLOW.phonon.do_qha) compute_ir_spectrum() (in module PAOFLOW.phonon.do_ir_raman) compute_ivr_par() (in module PAOFLOW.transport.grid.kpoints) compute_kpoint_conductor_quantities() (in module PAOFLOW.transport.conductor_energy_loop) compute_kpoint_green() (in module PAOFLOW.transport.conductor_kpoint) compute_kpoint_self_energies() (in module PAOFLOW.transport.conductor_kpoint) compute_lead_surface_green_function() (in module PAOFLOW.transport.calculators.leads_self_energy) compute_leads_self_energy() (PAOFLOW.Transport.Transport method) compute_non_interacting_gf() (in module PAOFLOW.transport.hamiltonian.gzero_maker) compute_nonlocal_velocity_jm_on_grid() (in module PAOFLOW.hamiltonian.nonlocal_velocity) compute_nonlocal_velocity_on_grid() (in module PAOFLOW.hamiltonian.nonlocal_velocity) compute_pair_shell_distances() (in module PAOFLOW.models.edtb_params) compute_phonon_bands() (in module PAOFLOW.phonon.do_phonopy) compute_phonon_dos() (in module PAOFLOW.phonon.do_phonopy) compute_raman_spectrum() (in module PAOFLOW.phonon.do_ir_raman) compute_rham() (in module PAOFLOW.transport.hamiltonian.compute_rham) compute_shell_distances() (in module PAOFLOW.models.edtb_params) compute_surface_green_function() (in module PAOFLOW.transport.calculators.green) compute_surface_transfer_matrices() (in module PAOFLOW.transport.calculators.transfer) compute_thermal_properties() (in module PAOFLOW.phonon.do_phonopy) compute_transmission() (PAOFLOW.Transport.Transport method) compute_vibrational_dielectric() (in module PAOFLOW.phonon.do_vibrational_dielectric) conduct (PAOFLOW.transport.conductor_energy_loop.ConductorAccumulators attribute) conduct_formula (PAOFLOW.transport.data.ConductorData attribute) conduct_k (PAOFLOW.transport.conductor_energy_loop.ConductorAccumulators attribute) ConductFormula (in module PAOFLOW.transport.data) conductor_data (PAOFLOW.Transport.Transport attribute) ConductorAccumulators (class in PAOFLOW.transport.conductor_energy_loop) ConductorData (class in PAOFLOW.transport.data) ConductorStepState (class in PAOFLOW.transport.conductor_steps) config (PAOFLOW.pyskeaf.results.SKEAFResult attribute) config_dict (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) config_filename (PAOFLOW.pyskeaf.results.SKEAFResult attribute) configuration (PAOFLOW.ACBN0.ACBN0 attribute) configure_eigenchannels() (PAOFLOW.Transport.Transport method) configure_energy_grid() (PAOFLOW.Transport.Transport method) configure_lead_convergence() (PAOFLOW.Transport.Transport method) configure_onsite_shifts() (PAOFLOW.Transport.Transport method) configure_outputs() (PAOFLOW.Transport.Transport method) configure_transport_options() (PAOFLOW.Transport.Transport method) contour_xy (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) contr_coulomb() (in module PAOFLOW.utils.pyints) CONV_AU_TO_ANG (in module PAOFLOW.pyskeaf.constants) CONV_FSAREA_TO_KT (in module PAOFLOW.pyskeaf.constants) CONV_FSDADE_TO_MSTAR (in module PAOFLOW.pyskeaf.constants) convert_wigner_d() (in module PAOFLOW.hamiltonian.pao_sym) coord (PAOFLOW.models.dual_params.DualParamModel property) copy() (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) copy_from() (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) correct_roundoff() (in module PAOFLOW.hamiltonian.pao_sym) correct_roundoff_kp() (in module PAOFLOW.hamiltonian.pao_sym) coulomb_repulsion() (in module PAOFLOW.utils.pyints) create_acbn0_inputfile() (in module PAOFLOW.inputs.file_io) create_atomic_inputfile() (in module PAOFLOW.inputs.file_io) crystal_to_cartesian() (in module PAOFLOW.transport.utils.converters) CUB_PATH (in module PAOFLOW.models.band_unfold) CUB_SYM_POINTS (in module PAOFLOW.models.band_unfold) cubium() (in module PAOFLOW.models.models) cubium2() (in module PAOFLOW.models.models) cubium2_pythtb() (in module PAOFLOW.models.models) cubium_pythtb() (in module PAOFLOW.models.models) current (PAOFLOW.transport.results.TransportResults attribute) CURRENT_VERSION (in module PAOFLOW.models.edtb_params) CurrentSettings (class in PAOFLOW.transport.data) curvature (PAOFLOW.pyskeaf.results.Orbit attribute) curvature_kT_A2 (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.orbits.ExtremalOrbit attribute) curvature_std (PAOFLOW.pyskeaf.results.Orbit attribute) curvature_std_kT_A2 (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) cutoff_used (PAOFLOW.hamiltonian.nonlocal_velocity.NLPair attribute) cutting_Hamiltonian() (PAOFLOW.PAOFLOW.PAOFLOW method)

D

d_mat_l() (in module PAOFLOW.hamiltonian.pao_sym) data (PAOFLOW.transport.conductor_steps.ConductorStepState attribute) data_controller (PAOFLOW.PAOFLOW.PAOFLOW attribute) (PAOFLOW.Transport.Transport attribute) data_dicts() (PAOFLOW.DataController.DataController method) DatabaseSource (class in PAOFLOW.gen.qe_input.sources.base) DataController (class in PAOFLOW.DataController) datafile_C_sgm (PAOFLOW.transport.data.FileNamesData attribute) datafile_L_sgm (PAOFLOW.transport.data.FileNamesData attribute) datafile_R_sgm (PAOFLOW.transport.data.FileNamesData attribute) datafile_sgm (PAOFLOW.transport.data.FileNamesData attribute) deallocate() (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) (PAOFLOW.transport.workspace.workspace.Workspace method) debug (PAOFLOW.transport.data.AdvancedSettings attribute) DEBYE_AU (in module PAOFLOW.utils.constants) DEBYE_SI (in module PAOFLOW.utils.constants) DEFAULT_DEGAUSS (in module PAOFLOW.gen.qe_input.writer) DEFAULT_KGRID_INSULATOR (in module PAOFLOW.gen.qe_input.writer) DEFAULT_KGRID_METAL (in module PAOFLOW.gen.qe_input.writer) default_q_path() (in module PAOFLOW.phonon.do_phonopy) DEFAULT_START_MAG (in module PAOFLOW.gen.qe_input.writer) define_partition() (PAOFLOW.Transport.Transport method) DEGTORAD (in module PAOFLOW.utils.constants) delta (PAOFLOW.transport.data.EnergySettings attribute) delta_ratio (PAOFLOW.transport.data.EnergySettings attribute) deltaR_cart (PAOFLOW.hamiltonian.nonlocal_velocity.NLPair attribute) deltaR_lattice (PAOFLOW.hamiltonian.nonlocal_velocity.NLPair attribute) density() (PAOFLOW.PAOFLOW.PAOFLOW method) detect_ibrav() (in module PAOFLOW.gen.qe_input.writer) detect_ibrav_2d() (in module PAOFLOW.gen.qe_input.writer) detect_prefix() (in module PAOFLOW.gen.paoflow_driver) detect_savedir() (in module PAOFLOW.gen.paoflow_driver) detect_source() (in module PAOFLOW.gen.qe_input.sources) detect_upfs() (in module PAOFLOW.gen.paoflow_driver) detect_v_cutoff() (in module PAOFLOW.gen.paoflow_driver) dielectric_tensor() (PAOFLOW.PAOFLOW.PAOFLOW method) dim1 (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) dim2 (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) dim_c (PAOFLOW.transport.partition.types.HamiltonianBlockPartition attribute) dim_l (PAOFLOW.transport.partition.types.HamiltonianBlockPartition attribute) dim_r (PAOFLOW.transport.partition.types.HamiltonianBlockPartition attribute) dimC (PAOFLOW.transport.conductor_energy_loop.ParallelGridGeometry attribute) (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) dimension (PAOFLOW.transport.partition.types.AtomOrbitals property) dimensionality (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) dimL (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) dimR (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) dims (PAOFLOW.gen.fermi_plotter.FermiSurfData attribute) dimx (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) dimx_lead (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) dimx_sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) dion (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) direction_axis() (in module PAOFLOW.transport.partition.directions) direction_index() (in module PAOFLOW.transport.partition.directions) directional_reflectivity() (in module PAOFLOW.response.do_epsilon) displacement (PAOFLOW.hamiltonian.nonlocal_velocity.NLPair attribute) dist() (in module PAOFLOW.utils.pyints) distance (PAOFLOW.hamiltonian.nonlocal_velocity.NLPair attribute)

divide_work() (in module PAOFLOW.transport.utils.divide_et_impera) Dk() (PAOFLOW.ACBN0.ACBN0 method) do_ac_conductivity() (in module PAOFLOW.response.do_Hall) do_adaptive_smearing() (in module PAOFLOW.spectrum.do_adaptive_smearing) do_anomalous_Hall() (in module PAOFLOW.response.do_Hall) do_band_curvature() (in module PAOFLOW.spectrum.do_band_curvature) do_bands() (in module PAOFLOW.spectrum.do_bands) do_berry_bands() (in module PAOFLOW.topology.do_berry_phase) do_Berry_curvature() (in module PAOFLOW.response.do_Hall) do_berry_phase() (in module PAOFLOW.topology.do_berry_phase) do_Boltz_tensors() (in module PAOFLOW.boltzmann.do_Boltz_tensors) do_Boltz_tensors_hall() (in module PAOFLOW.boltzmann.do_Boltz_tensors) do_build_pao_hamiltonian() (in module PAOFLOW.hamiltonian.do_build_pao_hamiltonian) do_d2Hd2k_ij() (in module PAOFLOW.hamiltonian.do_d2Hd2k) do_density() (in module PAOFLOW.hamiltonian.do_real_space) do_dielectric_tensor() (in module PAOFLOW.response.do_epsilon) do_doping() (in module PAOFLOW.boltzmann.do_doping) do_dos() (in module PAOFLOW.spectrum.do_dos) do_dos_adaptive() (in module PAOFLOW.spectrum.do_dos) do_double_grid() (in module PAOFLOW.hamiltonian.do_double_grid) do_effective_mass() (in module PAOFLOW.spectrum.do_effective_mass) do_eigenchannels (PAOFLOW.transport.data.SymmetryOutputOptions attribute) do_eigh_calc() (in module PAOFLOW.spectrum.do_eigh) do_eigplot (PAOFLOW.transport.data.SymmetryOutputOptions attribute) do_epsilon() (in module PAOFLOW.response.do_epsilon) do_fermisurf() (in module PAOFLOW.topology.do_fermisurf) do_gradient() (in module PAOFLOW.hamiltonian.do_gradient) do_Hks_to_HRs() (in module PAOFLOW.hamiltonian.do_build_pao_hamiltonian) do_jdos() (in module PAOFLOW.response.do_epsilon) do_minimal() (in module PAOFLOW.projection.do_minimal) do_momentum() (in module PAOFLOW.hamiltonian.do_momentum) do_non_ortho() (in module PAOFLOW.projection.do_non_ortho) do_ortho() (in module PAOFLOW.projection.do_ortho) do_orthogonalize() (in module PAOFLOW.projection.do_ortho) do_overlap_transformation (PAOFLOW.transport.data.AtomicProjectionOverlapSettings attribute) do_pao_eigh() (in module PAOFLOW.spectrum.do_eigh) do_pdos() (in module PAOFLOW.spectrum.do_pdos) do_pdos_adaptive() (in module PAOFLOW.spectrum.do_pdos) do_phase() (in module PAOFLOW.topology.do_berry_phase) do_projectability() (in module PAOFLOW.projection.do_projectability) do_projection_operator() (in module PAOFLOW.projection.projection_operator) do_rashba_edelstein() (in module PAOFLOW.response.do_rashba_edelstein) do_spin_current() (in module PAOFLOW.response.do_Hall) do_spin_Hall() (in module PAOFLOW.response.do_Hall) do_spin_orbit_H() (in module PAOFLOW.hamiltonian.do_spin_orbit) do_spin_texture() (in module PAOFLOW.topology.do_spin_texture) do_topology() (in module PAOFLOW.topology.do_topology) do_transport() (in module PAOFLOW.boltzmann.do_transport) doping() (PAOFLOW.PAOFLOW.PAOFLOW method) dos (PAOFLOW.transport.conductor_energy_loop.ConductorAccumulators attribute) (PAOFLOW.transport.results.TransportResults attribute) dos() (PAOFLOW.PAOFLOW.PAOFLOW method) dos_at_ef (PAOFLOW.pyskeaf.dos.DosResult attribute) (PAOFLOW.pyskeaf.results.SKEAFResult attribute) dos_k (PAOFLOW.transport.conductor_energy_loop.ConductorAccumulators attribute) (PAOFLOW.transport.results.TransportResults attribute) DosResult (class in PAOFLOW.pyskeaf.dos) doubling_attr_arry() (in module PAOFLOW.hamiltonian.do_doubling) doubling_Hamiltonian() (PAOFLOW.PAOFLOW.PAOFLOW method) doubling_HRs() (in module PAOFLOW.hamiltonian.do_doubling) down_samp() (in module PAOFLOW.hamiltonian.pao_sym) download_text() (in module PAOFLOW.gen.qe_input.sources.base) DR() (PAOFLOW.ACBN0.ACBN0 method) DualParamModel (class in PAOFLOW.models.dual_params)

E

e (in module PAOFLOW.boltzmann.do_tau_models) E2 (in module PAOFLOW.utils.constants) E_Fermi() (in module PAOFLOW.spectrum.do_Efermi) E_pc (PAOFLOW.models.band_unfold.UnfoldResult attribute) E_sc (PAOFLOW.models.band_unfold.UnfoldResult attribute) eACBN0 (class in PAOFLOW.ACBN0) eACBN0_Hartree (class in PAOFLOW.ACBN0) EDTBModel (class in PAOFLOW.models.edtb_params) efermi_bulk (PAOFLOW.transport.data.AdvancedSettings attribute) effective_mass (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) effective_mass() (PAOFLOW.PAOFLOW.PAOFLOW method) effective_mass_std (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) EGAP_METAL_THRESHOLD (in module PAOFLOW.gen.qe_input.writer) eigenvalues() (PAOFLOW.models.sk_fitting.MultiGeomEDTB method) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD method) (PAOFLOW.models.sk_fitting.SKFitter method) eigvals_at_k() (PAOFLOW.spectrum.sparse_bands.SparseEDTB method) el_ph_mat_to_cartesian() (in module PAOFLOW.elphon.qe_elph_io) electron_phonon() (PAOFLOW.PAOFLOW.PAOFLOW method) ELECTRONMASS_SI (in module PAOFLOW.utils.constants) ELECTRONMASS_UMA (in module PAOFLOW.utils.constants) ELECTRONVOLT_SI (in module PAOFLOW.utils.constants) element (PAOFLOW.transport.partition.types.AtomOrbitals attribute) element_block() (in module PAOFLOW.inputs.basis_presets) eliashberg() (in module PAOFLOW.elphon.eph_kq) eliashberg_from_modes() (in module PAOFLOW.elphon.eph_kq) eliashberg_from_qe_coupling() (in module PAOFLOW.elphon.do_pao_eph) ELPHON_PLOT_TEMPLATE (in module PAOFLOW.gen.paoflow_driver) ELPHON_TEMPLATE (in module PAOFLOW.gen.paoflow_driver) emax (PAOFLOW.transport.data.EnergySettings attribute) emin (PAOFLOW.transport.data.EnergySettings attribute) energies (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) (PAOFLOW.pyskeaf.slice_ops.Slice2D attribute) energy (PAOFLOW.transport.data.ConductorData attribute)

energy_cutoff (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) energy_grid (PAOFLOW.transport.results.TransportResults attribute) ENERGY_RANGE_BLOCK (in module PAOFLOW.gen.paoflow_driver) energy_step (PAOFLOW.transport.data.EnergySettings attribute) ENERGY_WINDOW_PROPERTIES (in module PAOFLOW.gen.paoflow_driver) EnergySettings (class in PAOFLOW.transport.data) enforce_acoustic_sum_rule() (in module PAOFLOW.elphon.do_gkq) enforce_hermaticity() (in module PAOFLOW.hamiltonian.pao_sym) enforce_t_rev() (in module PAOFLOW.hamiltonian.pao_sym) entry_file_url() (in module PAOFLOW.gen.qe_input.sources.aflow) enumerate_nl_pairs() (in module PAOFLOW.hamiltonian.nonlocal_velocity) EPS0 (in module PAOFLOW.utils.constants) eps_loop() (in module PAOFLOW.epsilon_native) (in module PAOFLOW.response.do_epsilon) epso (in module PAOFLOW.boltzmann.do_tau_models) eri_batch() (in module PAOFLOW.acbn0_native) eri_batch_2c() (in module PAOFLOW.acbn0_native) error_handler (PAOFLOW.DataController.DataController attribute) ErrorHandler (class in PAOFLOW.ErrorHandler) estates_on_grid() (in module PAOFLOW.elphon.eph_kq) eul2mat() (in module PAOFLOW.hamiltonian.pao_sym) ev2j (in module PAOFLOW.boltzmann.do_tau_models) EV_ANG3_TO_GPA (in module PAOFLOW.phonon.do_qha) EV_TO_K (in module PAOFLOW.elphon.eph_kq) evaluate() (PAOFLOW.boltzmann.TauModel.TauModel method) evaluate_transmittance() (in module PAOFLOW.transport.calculators.transmittance) EVTOCM1 (in module PAOFLOW.utils.constants) EVTORY (in module PAOFLOW.utils.constants) exec_PAOFLOW() (PAOFLOW.ACBN0.ACBN0 method) exec_QE() (PAOFLOW.ACBN0.ACBN0 method) expand_directional_responses() (in module PAOFLOW.elphon.symmetry) expand_wedge (PAOFLOW.ACBN0.ACBN0 attribute) extended_augmentation() (in module PAOFLOW.inputs.basis_presets) extended_orbitals_per_atom() (in module PAOFLOW.gen.qe_input.writer) extract_onsite_from_HR0() (PAOFLOW.models.sk_fitting.MultiGeomEDTB method) (PAOFLOW.models.sk_fitting.SKFitter method) extract_p0_sk() (PAOFLOW.models.sk_fitting.SKFitterEDTBHSP method) ExtremalOrbit (class in PAOFLOW.pyskeaf.orbits)

F

fact() (in module PAOFLOW.utils.pyints) fact2() (in module PAOFLOW.projection.upf_gaussfit) fact_ratio() (in module PAOFLOW.utils.pyints) FACTEM (in module PAOFLOW.utils.constants) fB() (in module PAOFLOW.utils.pyints) FCC_PATH (in module PAOFLOW.models.band_unfold) FCC_SYM_POINTS (in module PAOFLOW.models.band_unfold) FD() (in module PAOFLOW.boltzmann.do_doping) fermi_dirac() (in module PAOFLOW.transport.calculators.current) fermi_energy (PAOFLOW.gen.fermi_plotter.FermiSurfData attribute) (PAOFLOW.pyskeaf.config.SkeafConfig attribute) (PAOFLOW.pyskeaf.dos.DosResult attribute) (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) (PAOFLOW.pyskeaf.results.SKEAFResult attribute) fermi_energy_ev (PAOFLOW.pyskeaf.runner.BXSFRun attribute) fermi_fraction (PAOFLOW.pyskeaf.dos.DosResult attribute) fermi_surface() (PAOFLOW.PAOFLOW.PAOFLOW method) fermi_velocity_field() (in module PAOFLOW.gen.fermi_plotter) FermiSurfData (class in PAOFLOW.gen.fermi_plotter) fetch() (PAOFLOW.gen.qe_input.sources.aflow.AflowSource method) (PAOFLOW.gen.qe_input.sources.base.DatabaseSource method) (PAOFLOW.gen.qe_input.sources.c2db.C2dbSource method) fft_allwfc_G2R() (in module PAOFLOW.projection.do_atwfc_proj) fft_upsample() (in module PAOFLOW.gen.fermi_plotter) fft_wfc_G2R() (in module PAOFLOW.projection.do_atwfc_proj) fft_wfc_G2R_old() (in module PAOFLOW.projection.do_atwfc_proj) fft_wfc_R2G() (in module PAOFLOW.projection.do_atwfc_proj) Fgamma() (in module PAOFLOW.utils.pyints) file_names (PAOFLOW.transport.data.ConductorData attribute) FileFormat (in module PAOFLOW.transport.data) filein (PAOFLOW.transport.data.CurrentSettings attribute) filename (PAOFLOW.pyskeaf.config.SkeafConfig attribute) (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) FileNamesData (class in PAOFLOW.transport.data) fileout (PAOFLOW.transport.data.CurrentSettings attribute) find_absolute_gaps() (in module PAOFLOW.models.surface_project) find_band_lenses() (in module PAOFLOW.models.surface_project) find_closed_orbits_in_slice() (in module PAOFLOW.pyskeaf.orbits) find_equiv_k() (in module PAOFLOW.hamiltonian.pao_sym) find_extremal() (in module PAOFLOW.pyskeaf.orbits) find_gaps_at_kpar() (in module PAOFLOW.models.surface_project)

find_min() (in module PAOFLOW.topology.do_find_Weyl) find_pseudo_file() (in module PAOFLOW.gen.qe_input.writer) find_weyl() (in module PAOFLOW.topology.do_find_Weyl) find_weyl_points() (PAOFLOW.PAOFLOW.PAOFLOW method) finish_execution() (PAOFLOW.PAOFLOW.PAOFLOW method) finite_difference_dV() (in module PAOFLOW.elphon.dvscf_fd) first_orbital (PAOFLOW.transport.partition.types.AtomOrbitals attribute) fit() (in module PAOFLOW.projection.upf_gaussfit) (PAOFLOW.models.sk_fitting.MultiGeomEDTB method) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD method) (PAOFLOW.models.sk_fitting.SKFitter method) (PAOFLOW.models.sk_fitting.SKFitterEDTB method) fit_onsite_shift (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) (PAOFLOW.models.sk_fitting.SKFitterEDTB attribute) fitters (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) flatten_basis() (in module PAOFLOW.acbn0_native) fold_dV_to_primitive() (in module PAOFLOW.elphon.fold) format_celldm_lines() (in module PAOFLOW.gen.qe_input.writer) fourier_dHdu() (in module PAOFLOW.elphon.eph_kq) fourier_dHdu_on_grid() (in module PAOFLOW.elphon.eph_kq) fourier_transform_real_to_kspace() (in module PAOFLOW.transport.hamiltonian.fourier_par) frac_to_cartesian_rotation() (in module PAOFLOW.elphon.symmetry) freq_same_frac (PAOFLOW.pyskeaf.config.SkeafConfig attribute) freq_uncertainty_kT (PAOFLOW.pyskeaf.results.Orbit attribute) frequency_kT (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) frequency_prefactor() (in module PAOFLOW.elphon.gkq) frequency_std_kT (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) from_edtb_models() (PAOFLOW.models.dual_params.DualParamModel class method) (PAOFLOW.models.dual_params.MultiParamModel class method) from_files() (PAOFLOW.models.dual_params.DualParamModel class method) (PAOFLOW.models.dual_params.MultiParamModel class method) (PAOFLOW.models.edtb_params.EDTBModel class method) from_fitter() (PAOFLOW.models.edtb_params.EDTBModel class method) from_geometry_file() (PAOFLOW.models.edtb_params.EDTBModel class method) from_model_dict() (in module PAOFLOW.models.edtb_params) (PAOFLOW.models.edtb_params.EDTBModel class method) frozen_effective_potential() (in module PAOFLOW.basis_gen.atomic_potential) fu_kane_mele_pythtb() (in module PAOFLOW.models.models) function (PAOFLOW.boltzmann.TauModel.TauModel attribute)

G

G_perp (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) g_smear (PAOFLOW.transport.smearing.smearing_T.SmearingData attribute) gamm_inc() (in module PAOFLOW.utils.pyints) gamma_L (PAOFLOW.transport.workspace.workspace.Workspace attribute) gamma_mode (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) (PAOFLOW.models.sk_fitting.SKFitterEDTB attribute) gamma_R (PAOFLOW.transport.workspace.workspace.Workspace attribute) gammln() (in module PAOFLOW.utils.pyints) gammp() (in module PAOFLOW.utils.pyints) gather_array() (in module PAOFLOW.utils.communication) gather_data_array() (PAOFLOW.DataController.DataController method) gather_full() (in module PAOFLOW.utils.communication) gather_scatter() (in module PAOFLOW.utils.communication) gaussian() (in module PAOFLOW.utils.smearing) gaussian_fit() (in module PAOFLOW.projection.upf_gaussfit) gaussian_product_center() (in module PAOFLOW.utils.pyints) gaussian_threshold (PAOFLOW.ACBN0.ACBN0 attribute) gb_fudge_factor (PAOFLOW.PAOFLOW.PAOFLOW attribute) gC (PAOFLOW.transport.workspace.workspace.Workspace attribute) gen_eigs() (in module PAOFLOW.topology.do_find_Weyl) gen_window() (in module PAOFLOW.utils.communication) generate_basis_for_directory() (in module PAOFLOW.basis_gen.driver) generate_basis_for_pseudo() (in module PAOFLOW.basis_gen.driver) generate_displacements() (in module PAOFLOW.phonon.do_phonopy) generate_eph_displacements() (in module PAOFLOW.elphon.displacements) generate_eph_inputs() (in module PAOFLOW.elphon.do_elphon) generate_qha_inputs() (in module PAOFLOW.phonon.do_qha) geometry (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) (PAOFLOW.models.dual_params.DualParamModel property) (PAOFLOW.models.dual_params.MultiParamModel property) (PAOFLOW.models.edtb_params.EDTBModel property) (PAOFLOW.pyskeaf.slice_ops.Slice2D attribute) get_atom_no() (in module PAOFLOW.projection.upf_gaussfit)

get_degeneracies() (in module PAOFLOW.spectrum.do_eigh) get_equiv_k() (in module PAOFLOW.topology.do_find_Weyl) get_full_grid() (in module PAOFLOW.hamiltonian.pao_sym) get_gap() (in module PAOFLOW.topology.do_find_Weyl) get_inv_op() (in module PAOFLOW.hamiltonian.pao_sym) get_K_grid_fft() (in module PAOFLOW.utils.get_K_grid_fft) get_K_grid_fft_crystal() (in module PAOFLOW.utils.get_K_grid_fft) get_path() (in module PAOFLOW.spectrum.kpnts_interpolation_mesh) get_phase_shifts() (in module PAOFLOW.hamiltonian.pao_sym) get_R_grid_fft() (in module PAOFLOW.topology.do_find_Weyl) (in module PAOFLOW.utils.get_R_grid_fft) get_rgrid() (in module PAOFLOW.transport.grid.rgrid) get_runtime_data() (PAOFLOW.transport.data.ConductorData method) get_search_grid() (in module PAOFLOW.topology.do_find_Weyl) get_source() (in module PAOFLOW.gen.qe_input.sources) get_tau() (in module PAOFLOW.boltzmann.do_Boltz_tensors) get_trans() (in module PAOFLOW.hamiltonian.pao_sym) get_U_k() (in module PAOFLOW.hamiltonian.pao_sym) get_U_TR() (in module PAOFLOW.hamiltonian.pao_sym) get_wigner() (in module PAOFLOW.hamiltonian.pao_sym) get_wigner_so() (in module PAOFLOW.hamiltonian.pao_sym) getbasis() (PAOFLOW.ACBN0.ACBN0 method) gf_out (PAOFLOW.transport.conductor_energy_loop.ConductorAccumulators attribute) GHZ_TO_EV (in module PAOFLOW.elphon.qe_elph_io) gL (PAOFLOW.transport.workspace.workspace.Workspace attribute) global_timing (in module PAOFLOW.transport.utils.timing) good_subspace_projectors() (in module PAOFLOW.elphon.dvscf_fd) GPAO (class in PAOFLOW.GPAO) gR (PAOFLOW.transport.workspace.workspace.Workspace attribute) gradient_and_momenta() (PAOFLOW.PAOFLOW.PAOFLOW method) graphene() (in module PAOFLOW.models.models) graphene_pythtb() (in module PAOFLOW.models.models) green_functions (PAOFLOW.transport.results.TransportResults attribute) gto() (in module PAOFLOW.projection.upf_gaussfit)

H

H (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) H00_C (PAOFLOW.transport.data.HamiltonianData attribute) H00_L (PAOFLOW.transport.data.HamiltonianData attribute) H00_R (PAOFLOW.transport.data.HamiltonianData attribute) H01_L (PAOFLOW.transport.data.HamiltonianData attribute) H01_R (PAOFLOW.transport.data.HamiltonianData attribute) H_CL (PAOFLOW.transport.data.HamiltonianData attribute) H_CR (PAOFLOW.transport.data.HamiltonianData attribute) H_LC (PAOFLOW.transport.data.HamiltonianData attribute) H_OVER_TPI (in module PAOFLOW.utils.constants) h_vector (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) haldane_pythtb() (in module PAOFLOW.models.models) hamiltonian (PAOFLOW.transport.data.ConductorData attribute) hamiltonian_setup() (in module PAOFLOW.transport.hamiltonian.hamiltonian_setup) hamiltonian_tags (PAOFLOW.transport.data.ConductorData property) HamiltonianBlockPartition (class in PAOFLOW.transport.partition.types) HamiltonianData (class in PAOFLOW.transport.data) HamiltonianSystem (class in PAOFLOW.transport.hamiltonian.hamiltonian) hartree_energy() (PAOFLOW.ACBN0.ACBN0_Hartree method) hartree_radial() (in module PAOFLOW.basis_gen.atomic_potential)

HARTREE_TO_EV (in module PAOFLOW.ACBN0) HARTREE_TO_RY (in module PAOFLOW.elphon.elph_bloch) harvest_field_results() (in module PAOFLOW.phonon.io) harvest_ph_results() (in module PAOFLOW.phonon.io) harvest_qe_forces() (in module PAOFLOW.phonon.io) has_screening (PAOFLOW.models.edtb_params.EDTBModel property) has_spinorbit (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) HBAR (in module PAOFLOW.utils.constants) HEADER (in module PAOFLOW.gen.paoflow_driver) header() (in module PAOFLOW.utils.header) headered_function() (in module PAOFLOW.transport.io.write_header) HEX_PATH (in module PAOFLOW.models.band_unfold) HEX_SYM_POINTS (in module PAOFLOW.models.band_unfold) householder_complex() (in module PAOFLOW.topology.pfaffian) householder_real() (in module PAOFLOW.topology.pfaffian) hubbard_card() (PAOFLOW.ACBN0.ACBN0 method) hubbard_occ (PAOFLOW.ACBN0.ACBN0 attribute) hubbard_orbital() (PAOFLOW.ACBN0.ACBN0 method) hubbard_tag (PAOFLOW.ACBN0.ACBN0 attribute) hvd (PAOFLOW.pyskeaf.config.SkeafConfig attribute) HvdLiteral (in module PAOFLOW.pyskeaf.geometry)

I

icols (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) icols_sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) ie (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) ie_buff (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) ie_eigplot (PAOFLOW.transport.data.SymmetryOutputOptions attribute) ik (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) ik_eigplot (PAOFLOW.transport.data.SymmetryOutputOptions attribute) illuminant_spd() (in module PAOFLOW.graphics.color) impurity_model() (in module PAOFLOW.boltzmann.do_tau_models) index (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSiteData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSiteData attribute) ingest_force_sets() (in module PAOFLOW.phonon.io) init_phonopy() (in module PAOFLOW.phonon.do_phonopy) initialize() (PAOFLOW.transport.smearing.smearing_T.SmearingData method) initialize_conductor_outputs() (in module PAOFLOW.transport.conductor_pipeline) initialize_energy_grid() (in module PAOFLOW.transport.grid.egrid) initialize_hamiltonian_blocks() (in module PAOFLOW.transport.hamiltonian.hamiltonian_init) initialize_kpoint_operator_buffers() (in module PAOFLOW.transport.conductor_energy_loop) initialize_kpoints() (in module PAOFLOW.transport.grid.kpoints) initialize_logger() (in module PAOFLOW.transport.io.log_module) initialize_meshsize() (in module PAOFLOW.transport.grid.kpoints) initialize_r_vectors() (in module PAOFLOW.transport.grid.kpoints) initialize_smearing_grid() (in module PAOFLOW.transport.smearing.smearing_T) inject_into_dHksp() (in module PAOFLOW.hamiltonian.nonlocal_velocity) inside_area (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) interpolate_coupling() (in module PAOFLOW.elphon.qe_matdyn) interpolate_grid() (in module PAOFLOW.pyskeaf.interp)

interpolate_point() (in module PAOFLOW.pyskeaf.interp) interpolate_transmittance() (in module PAOFLOW.transport.calculators.transmittance) interpolated_hamiltonian() (PAOFLOW.PAOFLOW.PAOFLOW method) intersite_energy() (PAOFLOW.ACBN0.eACBN0_Hartree method) intgaussian() (in module PAOFLOW.utils.smearing) intmetpax() (in module PAOFLOW.utils.smearing) inverse_participation_ratio() (in module PAOFLOW.response.do_ipr) ipr() (PAOFLOW.PAOFLOW.PAOFLOW method) ir_spectrum() (PAOFLOW.PAOFLOW.PAOFLOW method) irows (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) irows_sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) is_2d (PAOFLOW.gen.qe_input.record.MaterialRecord property) is_frozen_core_shell() (in module PAOFLOW.basis_gen.radial) is_fully_relativistic() (in module PAOFLOW.gen.qe_input.writer) is_magnetic() (in module PAOFLOW.gen.qe_input.sources.aflow) is_open (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) is_too_small (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) ispin (PAOFLOW.transport.data.AdvancedSettings attribute) iter_beta_lm() (in module PAOFLOW.hamiltonian.nonlocal_velocity) iteration (PAOFLOW.transport.data.ConductorData attribute) IterationConvergenceSettings (class in PAOFLOW.transport.data) iunit_sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) iunit_sgm_opened (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) ivr (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) ivr_par (PAOFLOW.transport.grid.kpoints.KpointsData attribute) ivr_par3D (PAOFLOW.transport.data.RuntimeData attribute) (PAOFLOW.transport.grid.kpoints.KpointsData attribute) ivr_sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute)

J

jbeta (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) jdos() (PAOFLOW.PAOFLOW.PAOFLOW method)

jdos_loop() (in module PAOFLOW.epsilon_native) (in module PAOFLOW.response.do_epsilon)

K

k_axis_angles() (in module PAOFLOW.pyskeaf.geometry) k_axis_lengths() (in module PAOFLOW.pyskeaf.geometry) K_BOLTZMAN_AU (in module PAOFLOW.utils.constants) K_BOLTZMAN_M1_AU (in module PAOFLOW.utils.constants) K_BOLTZMAN_SI (in module PAOFLOW.utils.constants) Kane_Mele() (in module PAOFLOW.models.models) kane_mele_pythtb() (in module PAOFLOW.models.models) KB_AU (in module PAOFLOW.utils.constants) kdist (PAOFLOW.models.band_unfold.UnfoldResult attribute) (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) key_error_strings (in module PAOFLOW.utils.module_prerequisites)

kgC (PAOFLOW.transport.workspace.workspace.Workspace attribute) KJMOL_TO_EV (in module PAOFLOW.phonon.do_qha) kpath_cart (PAOFLOW.models.band_unfold.UnfoldResult attribute) kpnts_interpolation_mesh() (in module PAOFLOW.spectrum.kpnts_interpolation_mesh) kpoint_grid (PAOFLOW.transport.data.ConductorData attribute) KPointGridSettings (class in PAOFLOW.transport.data) kpoints (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) kpoints_equivalent() (in module PAOFLOW.transport.grid.kpoints) kpoints_mask() (in module PAOFLOW.transport.grid.kpoints) KpointsData (class in PAOFLOW.transport.grid.kpoints) kq_index_map() (in module PAOFLOW.elphon.elph_bloch)

L

l (PAOFLOW.hamiltonian.nonlocal_velocity.PAOChannelData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOOrbitalEntry attribute) L_loop() (in module PAOFLOW.boltzmann.do_Boltz_tensors) L_loop_hall() (in module PAOFLOW.boltzmann.do_Boltz_tensors) L_OF_LETTER (in module PAOFLOW.gen.qe_input.writer) L_ORBITALS (in module PAOFLOW.models.edtb_params) label (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSiteData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOChannelData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOOrbitalEntry attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSiteData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSpeciesData attribute) (PAOFLOW.models.edtb_params.EDTBModel property) label_atoms_coordination() (in module PAOFLOW.models.dual_params) label_atoms_geometric() (in module PAOFLOW.models.dual_params) label_atoms_manual() (in module PAOFLOW.models.dual_params) label_counts() (PAOFLOW.models.dual_params.MultiParamModel method) label_summary() (PAOFLOW.models.dual_params.DualParamModel method) (PAOFLOW.models.dual_params.MultiParamModel method) labels (PAOFLOW.models.dual_params.DualParamModel property) (PAOFLOW.models.dual_params.MultiParamModel property) lambda_from_gamma() (in module PAOFLOW.elphon.qe_elph_io) lambda_q_dense_ws() (in module PAOFLOW.elphon.elph_bloch) lambda_q_dense_ws_fast() (in module PAOFLOW.elphon.elph_bloch) last_orbital (PAOFLOW.transport.partition.types.AtomOrbitals attribute) lattice_2d (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) lattice_format_QE() (in module PAOFLOW.inputs.lattice_format) lchannels (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) lda_pw92() (in module PAOFLOW.basis_gen.xc) ldynam_corr (PAOFLOW.transport.data.AdvancedSettings attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute)

leads_are_identical (PAOFLOW.transport.data.AdvancedSettings attribute) lhave_aux (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) lhave_corr (PAOFLOW.transport.data.AdvancedSettings attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) lhave_ham (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) lhave_ovp (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) lhave_sgm_aux (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) LL (in module PAOFLOW.utils.constants) lmax_from_upf() (in module PAOFLOW.gen.qe_input.writer) load_atomic_masses() (in module PAOFLOW.gen.qe_input.writer) load_balancing() (in module PAOFLOW.utils.communication) load_beta_projectors() (in module PAOFLOW.hamiltonian.nonlocal_velocity) load_pao_orbitals() (in module PAOFLOW.hamiltonian.nonlocal_velocity) load_qe_coupling() (in module PAOFLOW.elphon.qe_elph_io) load_reference_cutoffs() (in module PAOFLOW.gen.qe_input.writer) load_sizes() (in module PAOFLOW.utils.communication) locate() (in module PAOFLOW.transport.calculators.current) log_parallelization_info() (in module PAOFLOW.transport.io.log_module) log_proj_data() (in module PAOFLOW.transport.io.log_module) log_proj_summary() (in module PAOFLOW.transport.io.log_module) log_rank0() (in module PAOFLOW.transport.io.log_module) log_section_end() (in module PAOFLOW.transport.io.log_module) log_section_start() (in module PAOFLOW.transport.io.log_module) log_summary() (in module PAOFLOW.transport.io.log_module) logger (in module PAOFLOW.pyskeaf.runner) (in module PAOFLOW.transport.calculators.transfer) LPAIR_ACTIVE_INDICES (in module PAOFLOW.models.sk_fitting) LPAIR_ACTIVE_NAMES (in module PAOFLOW.models.sk_fitting) LPAIR_LABELS (in module PAOFLOW.models.edtb_params) LPAIR_SK_NAMES (in module PAOFLOW.models.edtb_params) LPF() (in module PAOFLOW.hamiltonian.pao_sym)

M

m (PAOFLOW.hamiltonian.nonlocal_velocity.PAOOrbitalEntry attribute) M (PAOFLOW.models.band_unfold.UnfoldResult attribute) magnetic (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) main() (in module PAOFLOW.basis_gen.cli) (in module PAOFLOW.gen.fermi_plotter) (in module PAOFLOW.gen.paoflow_driver) (in module PAOFLOW.gen.qe_input.cli) (in module PAOFLOW.pyskeaf.cli) make_kpath() (in module PAOFLOW.models.band_unfold) make_slice_geometry() (in module PAOFLOW.pyskeaf.slice_ops) MANIFEST (in module PAOFLOW.elphon.io) map_equiv_atoms() (in module PAOFLOW.hamiltonian.pao_sym) mat2eul() (in module PAOFLOW.hamiltonian.pao_sym) match_chunks() (in module PAOFLOW.pyskeaf.orbits) matches() (PAOFLOW.gen.qe_input.sources.aflow.AflowSource method) (PAOFLOW.gen.qe_input.sources.base.DatabaseSource method) (PAOFLOW.gen.qe_input.sources.c2db.C2dbSource method) MaterialRecord (class in PAOFLOW.gen.qe_input.record) max_xy_frac (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) maximum_ev (PAOFLOW.pyskeaf.runner.BXSFRun attribute) maxlreciplat (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) mcmillan_allen_dynes_tc() (in module PAOFLOW.elphon.eph_kq) me (in module PAOFLOW.boltzmann.do_tau_models) memory_check() (PAOFLOW.PAOFLOW.PAOFLOW method) memory_tracker (PAOFLOW.transport.conductor_steps.ConductorStepState attribute) memory_usage() (PAOFLOW.transport.grid.kpoints.KpointsData method) (PAOFLOW.transport.smearing.smearing_T.SmearingData method) MemoryTracker (class in PAOFLOW.transport.utils.memusage) memusage() (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem method) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) (PAOFLOW.transport.workspace.workspace.Workspace method) metallic (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) metpax() (in module PAOFLOW.utils.smearing) min_extfreq (PAOFLOW.pyskeaf.config.SkeafConfig attribute) min_xy_frac (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) minimal() (PAOFLOW.PAOFLOW.PAOFLOW method) minimal_shells_from_upf() (in module PAOFLOW.inputs.basis_presets) minimum_ev (PAOFLOW.pyskeaf.runner.BXSFRun attribute) mixing (PAOFLOW.models.dual_params.DualParamModel property) (PAOFLOW.models.dual_params.MultiParamModel property) mode_displacement_pattern() (in module PAOFLOW.elphon.gkq) mode_displacement_vectors() (in module PAOFLOW.phonon.do_ir_raman) mode_effective_charges() (in module PAOFLOW.phonon.do_ir_raman) module PAOFLOW PAOFLOW.ACBN0 PAOFLOW.acbn0_native PAOFLOW.basis_gen PAOFLOW.basis_gen.atomic_potential PAOFLOW.basis_gen.cli PAOFLOW.basis_gen.driver PAOFLOW.basis_gen.radial PAOFLOW.basis_gen.xc PAOFLOW.boltzmann PAOFLOW.boltzmann.do_Boltz_tensors PAOFLOW.boltzmann.do_doping PAOFLOW.boltzmann.do_tau_models PAOFLOW.boltzmann.do_transport PAOFLOW.boltzmann.TauModel PAOFLOW.DataController PAOFLOW.elphon PAOFLOW.elphon.basis PAOFLOW.elphon.displacements PAOFLOW.elphon.do_elphon PAOFLOW.elphon.do_gkq PAOFLOW.elphon.do_pao_eph PAOFLOW.elphon.dvscf_fd PAOFLOW.elphon.elph_bloch PAOFLOW.elphon.eph_kq PAOFLOW.elphon.fold PAOFLOW.elphon.gkq PAOFLOW.elphon.io PAOFLOW.elphon.qe_elph_io PAOFLOW.elphon.qe_matdyn PAOFLOW.elphon.symmetry PAOFLOW.epsilon_native PAOFLOW.ErrorHandler PAOFLOW.gen PAOFLOW.gen.aflow_qe PAOFLOW.gen.fermi_plotter PAOFLOW.gen.paoflow_driver PAOFLOW.gen.qe_input PAOFLOW.gen.qe_input.cli PAOFLOW.gen.qe_input.record PAOFLOW.gen.qe_input.sources PAOFLOW.gen.qe_input.sources.aflow PAOFLOW.gen.qe_input.sources.base PAOFLOW.gen.qe_input.sources.c2db PAOFLOW.gen.qe_input.writer PAOFLOW.GPAO PAOFLOW.graphics PAOFLOW.graphics.color PAOFLOW.graphics.plot_functions PAOFLOW.hamiltonian PAOFLOW.hamiltonian.add_ext_field PAOFLOW.hamiltonian.do_build_pao_hamiltonian PAOFLOW.hamiltonian.do_d2Hd2k PAOFLOW.hamiltonian.do_double_grid PAOFLOW.hamiltonian.do_doubling PAOFLOW.hamiltonian.do_gradient PAOFLOW.hamiltonian.do_momentum PAOFLOW.hamiltonian.do_real_space PAOFLOW.hamiltonian.do_spin_orbit PAOFLOW.hamiltonian.nonlocal_velocity PAOFLOW.hamiltonian.pao_sym PAOFLOW.inputs PAOFLOW.inputs.basis_presets PAOFLOW.inputs.file_io PAOFLOW.inputs.lattice_format PAOFLOW.inputs.read_inputfile_xml_parse PAOFLOW.inputs.read_pao_output PAOFLOW.inputs.read_QE_xml PAOFLOW.inputs.read_sh_nl PAOFLOW.inputs.read_upf PAOFLOW.inputs.read_VASP PAOFLOW.models PAOFLOW.models.band_unfold PAOFLOW.models.dual_params PAOFLOW.models.edtb_params PAOFLOW.models.models PAOFLOW.models.sk_fitting PAOFLOW.models.surface_project PAOFLOW.PAOFLOW PAOFLOW.phonon PAOFLOW.phonon.do_born_charges PAOFLOW.phonon.do_ir_raman PAOFLOW.phonon.do_phonopy PAOFLOW.phonon.do_qha PAOFLOW.phonon.do_vibrational_dielectric PAOFLOW.phonon.io PAOFLOW.phonon.structure PAOFLOW.projection PAOFLOW.projection.do_atwfc_proj PAOFLOW.projection.do_minimal PAOFLOW.projection.do_non_ortho PAOFLOW.projection.do_ortho PAOFLOW.projection.do_projectability PAOFLOW.projection.projection_operator PAOFLOW.projection.upf_gaussfit PAOFLOW.pyskeaf PAOFLOW.pyskeaf.cli PAOFLOW.pyskeaf.config PAOFLOW.pyskeaf.constants PAOFLOW.pyskeaf.dos PAOFLOW.pyskeaf.geometry PAOFLOW.pyskeaf.interp PAOFLOW.pyskeaf.io_bxsf PAOFLOW.pyskeaf.orbits PAOFLOW.pyskeaf.paoflow_adapter PAOFLOW.pyskeaf.results PAOFLOW.pyskeaf.runner PAOFLOW.pyskeaf.slice_ops PAOFLOW.response PAOFLOW.response.do_epsilon PAOFLOW.response.do_Hall PAOFLOW.response.do_ipr PAOFLOW.response.do_rashba_edelstein PAOFLOW.spectrum PAOFLOW.spectrum.do_adaptive_smearing PAOFLOW.spectrum.do_band_curvature PAOFLOW.spectrum.do_bands PAOFLOW.spectrum.do_dos PAOFLOW.spectrum.do_Efermi PAOFLOW.spectrum.do_effective_mass PAOFLOW.spectrum.do_eigh PAOFLOW.spectrum.do_pdos PAOFLOW.spectrum.do_site_projected_bands PAOFLOW.spectrum.kpnts_interpolation_mesh PAOFLOW.spectrum.sparse_bands PAOFLOW.topology PAOFLOW.topology.clebsch_gordan PAOFLOW.topology.do_berry_phase PAOFLOW.topology.do_fermisurf PAOFLOW.topology.do_find_Weyl PAOFLOW.topology.do_spin_texture PAOFLOW.topology.do_topology PAOFLOW.topology.do_wave_function_site_projection PAOFLOW.topology.pfaffian PAOFLOW.Transport PAOFLOW.transport PAOFLOW.transport.calculators PAOFLOW.transport.calculators.accumulation PAOFLOW.transport.calculators.broadening PAOFLOW.transport.calculators.current PAOFLOW.transport.calculators.green PAOFLOW.transport.calculators.leads_self_energy PAOFLOW.transport.calculators.transfer PAOFLOW.transport.calculators.transmittance PAOFLOW.transport.conductor_energy_loop PAOFLOW.transport.conductor_kpoint PAOFLOW.transport.conductor_orchestration PAOFLOW.transport.conductor_pipeline PAOFLOW.transport.conductor_steps PAOFLOW.transport.conductor_writers PAOFLOW.transport.data PAOFLOW.transport.grid PAOFLOW.transport.grid.egrid PAOFLOW.transport.grid.kpoints PAOFLOW.transport.grid.rgrid PAOFLOW.transport.hamiltonian PAOFLOW.transport.hamiltonian.compute_rham PAOFLOW.transport.hamiltonian.fourier_par PAOFLOW.transport.hamiltonian.gzero_maker PAOFLOW.transport.hamiltonian.hamiltonian PAOFLOW.transport.hamiltonian.hamiltonian_init PAOFLOW.transport.hamiltonian.hamiltonian_setup PAOFLOW.transport.hamiltonian.operator_blc PAOFLOW.transport.io PAOFLOW.transport.io.log_module PAOFLOW.transport.io.write_data PAOFLOW.transport.io.write_debug PAOFLOW.transport.io.write_header PAOFLOW.transport.parsers PAOFLOW.transport.parsers.atmproj_tools PAOFLOW.transport.parsers.parser_base PAOFLOW.transport.parsers.read_matrix PAOFLOW.transport.partition PAOFLOW.transport.partition.directions PAOFLOW.transport.partition.layers PAOFLOW.transport.partition.orbital_inventory PAOFLOW.transport.partition.types PAOFLOW.transport.results PAOFLOW.transport.smearing PAOFLOW.transport.smearing.smearing_base PAOFLOW.transport.smearing.smearing_T PAOFLOW.transport.utils PAOFLOW.transport.utils.converters PAOFLOW.transport.utils.divide_et_impera PAOFLOW.transport.utils.memusage PAOFLOW.transport.utils.timing PAOFLOW.transport.validation PAOFLOW.transport.workspace PAOFLOW.transport.workspace.prepare_data PAOFLOW.transport.workspace.workspace PAOFLOW.utils PAOFLOW.utils.communication PAOFLOW.utils.constants PAOFLOW.utils.get_K_grid_fft PAOFLOW.utils.get_R_grid_fft PAOFLOW.utils.header PAOFLOW.utils.module_prerequisites PAOFLOW.utils.perturb_split PAOFLOW.utils.pyints PAOFLOW.utils.report_exception PAOFLOW.utils.smearing PAOFLOW.utils.zero_pad PAOFLOW.writers PAOFLOW.writers.write2bxsf PAOFLOW.writers.write2bxsf4skeaf PAOFLOW.writers.write2xsf PAOFLOW.writers.write4bt2

module_pre_reqs (in module PAOFLOW.utils.module_prerequisites) mpi_hartree (PAOFLOW.ACBN0.ACBN0 attribute) mpi_python (PAOFLOW.ACBN0.ACBN0 attribute) mpi_qe (PAOFLOW.ACBN0.ACBN0 attribute) mu_L (PAOFLOW.transport.data.CurrentSettings attribute) mu_R (PAOFLOW.transport.data.CurrentSettings attribute) MultiGeomEDTB (class in PAOFLOW.models.sk_fitting) MultiGeomEDTB_DD (class in PAOFLOW.models.sk_fitting) MultiParamModel (class in PAOFLOW.models.dual_params)

N

N (PAOFLOW.models.band_unfold.UnfoldResult attribute) n_atoms (PAOFLOW.models.dual_params.DualParamModel property) (PAOFLOW.models.dual_params.MultiParamModel property) n_beta_lm() (in module PAOFLOW.hamiltonian.nonlocal_velocity) n_bulk (PAOFLOW.models.dual_params.DualParamModel property) n_data_per_geom (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) n_data_total (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) n_eta (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_eta_start (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_gamma (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_gamma_start (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_geom (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) n_hop (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_jobs (PAOFLOW.pyskeaf.config.SkeafConfig attribute) n_onsite (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_params (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_points (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) n_shells (PAOFLOW.models.edtb_params.EDTBModel property) (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_sk (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) n_species (PAOFLOW.models.edtb_params.EDTBModel property) n_surface (PAOFLOW.models.dual_params.DualParamModel property) name (PAOFLOW.gen.qe_input.sources.aflow.AflowSource attribute) (PAOFLOW.gen.qe_input.sources.base.DatabaseSource attribute) (PAOFLOW.gen.qe_input.sources.c2db.C2dbSource attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) (PAOFLOW.transport.utils.timing.Clock attribute) nat (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) natoms (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) nawf (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) nawf_pc (PAOFLOW.models.band_unfold.UnfoldResult attribute) nawf_per_geom (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) nawf_sc (PAOFLOW.models.band_unfold.UnfoldResult attribute) NBND_MARGIN (in module PAOFLOW.gen.qe_input.writer) ne (PAOFLOW.transport.data.EnergySettings attribute) ne_buffer (PAOFLOW.transport.data.EnergySettings attribute) ne_sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute)

neigchnx (PAOFLOW.transport.data.SymmetryOutputOptions attribute) nfailx (PAOFLOW.transport.data.IterationConvergenceSettings attribute) niterx (PAOFLOW.transport.data.IterationConvergenceSettings attribute) nk (PAOFLOW.transport.data.KPointGridSettings attribute) nk_par (PAOFLOW.transport.data.RuntimeData attribute) nk_par3d (PAOFLOW.transport.data.RuntimeData attribute) nk_perp (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) nkpnts (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) nkpts_par (PAOFLOW.transport.conductor_energy_loop.ParallelGridGeometry attribute) (PAOFLOW.transport.data.KPointGridSettings attribute) (PAOFLOW.transport.data.RuntimeData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) NLPair (class in PAOFLOW.hamiltonian.nonlocal_velocity) NLRealSpaceTables (class in PAOFLOW.hamiltonian.nonlocal_velocity) Nmm() (PAOFLOW.ACBN0.ACBN0 method) no_2pi() (in module PAOFLOW.topology.do_berry_phase) no_bif (PAOFLOW.pyskeaf.orbits.Chunk attribute) nonlocal_velocity_correction() (PAOFLOW.PAOFLOW.PAOFLOW method) normalize_transport_direction() (in module PAOFLOW.transport.partition.directions) normalize_weights() (in module PAOFLOW.graphics.plot_functions) nprint (PAOFLOW.transport.data.IterationConvergenceSettings attribute) nproc (PAOFLOW.ACBN0.ACBN0 attribute) (PAOFLOW.transport.data.RuntimeData attribute) nproj (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) nr_par3d (PAOFLOW.transport.data.RuntimeData attribute) nrtot (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) nrtot_par (PAOFLOW.transport.conductor_energy_loop.ParallelGridGeometry attribute) (PAOFLOW.transport.data.KPointGridSettings attribute) (PAOFLOW.transport.data.RuntimeData attribute) nrtot_sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) num_copies (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) num_empty_states (PAOFLOW.pyskeaf.dos.DosResult attribute) num_kpoints (PAOFLOW.pyskeaf.io_bxsf.BXSFData property) num_occupied_states (PAOFLOW.pyskeaf.dos.DosResult attribute) num_rots (PAOFLOW.pyskeaf.config.SkeafConfig attribute) numint (PAOFLOW.pyskeaf.config.SkeafConfig attribute) (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) numx (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) nV (PAOFLOW.transport.data.CurrentSettings attribute) nx (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) nx_smear (PAOFLOW.transport.data.EnergySettings attribute) ny (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) nz (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute)

O

occ_states (PAOFLOW.ACBN0.ACBN0 attribute) occ_values (PAOFLOW.ACBN0.ACBN0 attribute) occupation (PAOFLOW.hamiltonian.nonlocal_velocity.PAOChannelData attribute) one_kpoint_volume (PAOFLOW.pyskeaf.dos.DosResult attribute) open_grid() (in module PAOFLOW.hamiltonian.pao_sym) open_grid_nspin2() (in module PAOFLOW.hamiltonian.pao_sym) open_grid_wrapper() (in module PAOFLOW.hamiltonian.pao_sym) OperatorBlock (class in PAOFLOW.transport.hamiltonian.operator_blc) OperatorBlockView (class in PAOFLOW.transport.hamiltonian.operator_blc) optical_color() (PAOFLOW.GPAO.GPAO method) optical_conductivity() (in module PAOFLOW.response.do_epsilon) optical_model() (in module PAOFLOW.boltzmann.do_tau_models) OPTICAL_PROPERTIES (PAOFLOW.GPAO.GPAO attribute) optimize_hubbard_U() (PAOFLOW.ACBN0.ACBN0 method) optimize_hubbard_UV() (PAOFLOW.ACBN0.eACBN0 method) Orbit (class in PAOFLOW.pyskeaf.results)

orbit_type (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) orbit_type_std (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) orbital_array() (in module PAOFLOW.projection.projection_operator) ORBITAL_NAMES (in module PAOFLOW.models.sk_fitting) orbitals (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSiteData attribute) orbits (PAOFLOW.pyskeaf.orbits.Chunk attribute) (PAOFLOW.pyskeaf.results.SKEAFResult attribute) origin (PAOFLOW.utils.pyints.CGBF attribute) origin_au (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) ortho_atwfc_k() (in module PAOFLOW.projection.do_atwfc_proj) outline_ang (PAOFLOW.pyskeaf.results.Orbit attribute) outline_au (PAOFLOW.pyskeaf.results.Orbit attribute) output_dir (PAOFLOW.transport.data.FileNamesData attribute) outputdir (PAOFLOW.ACBN0.ACBN0 attribute)

P

p (in module PAOFLOW.utils.constants) p0_from_discrete_params() (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD method) pairs (PAOFLOW.hamiltonian.nonlocal_velocity.NLRealSpaceTables attribute) PAO (in module PAOFLOW.utils.constants) pao_cutoff_radius() (in module PAOFLOW.hamiltonian.nonlocal_velocity) pao_eigh() (PAOFLOW.PAOFLOW.PAOFLOW method) pao_hamiltonian() (PAOFLOW.PAOFLOW.PAOFLOW method) pao_per_site (PAOFLOW.hamiltonian.nonlocal_velocity.NLRealSpaceTables attribute) pao_site (PAOFLOW.hamiltonian.nonlocal_velocity.NLPair attribute) PAOCatalog (class in PAOFLOW.hamiltonian.nonlocal_velocity) PAOChannelData (class in PAOFLOW.hamiltonian.nonlocal_velocity) PAOFLOW module PAOFLOW (class in PAOFLOW.PAOFLOW) PAOFLOW.ACBN0 module PAOFLOW.acbn0_native module PAOFLOW.basis_gen module PAOFLOW.basis_gen.atomic_potential module PAOFLOW.basis_gen.cli module PAOFLOW.basis_gen.driver module PAOFLOW.basis_gen.radial module PAOFLOW.basis_gen.xc module PAOFLOW.boltzmann module PAOFLOW.boltzmann.do_Boltz_tensors module PAOFLOW.boltzmann.do_doping module PAOFLOW.boltzmann.do_tau_models module PAOFLOW.boltzmann.do_transport module PAOFLOW.boltzmann.TauModel module PAOFLOW.DataController module PAOFLOW.elphon module PAOFLOW.elphon.basis module PAOFLOW.elphon.displacements module PAOFLOW.elphon.do_elphon module PAOFLOW.elphon.do_gkq module PAOFLOW.elphon.do_pao_eph module PAOFLOW.elphon.dvscf_fd module PAOFLOW.elphon.elph_bloch module PAOFLOW.elphon.eph_kq module PAOFLOW.elphon.fold module PAOFLOW.elphon.gkq module PAOFLOW.elphon.io module PAOFLOW.elphon.qe_elph_io module PAOFLOW.elphon.qe_matdyn module PAOFLOW.elphon.symmetry module PAOFLOW.epsilon_native module PAOFLOW.ErrorHandler module PAOFLOW.gen module PAOFLOW.gen.aflow_qe module PAOFLOW.gen.fermi_plotter module PAOFLOW.gen.paoflow_driver module PAOFLOW.gen.qe_input module PAOFLOW.gen.qe_input.cli module PAOFLOW.gen.qe_input.record module PAOFLOW.gen.qe_input.sources module PAOFLOW.gen.qe_input.sources.aflow module PAOFLOW.gen.qe_input.sources.base module PAOFLOW.gen.qe_input.sources.c2db module PAOFLOW.gen.qe_input.writer module PAOFLOW.GPAO module PAOFLOW.graphics module PAOFLOW.graphics.color module PAOFLOW.graphics.plot_functions module PAOFLOW.hamiltonian module PAOFLOW.hamiltonian.add_ext_field module PAOFLOW.hamiltonian.do_build_pao_hamiltonian module PAOFLOW.hamiltonian.do_d2Hd2k module PAOFLOW.hamiltonian.do_double_grid module PAOFLOW.hamiltonian.do_doubling module PAOFLOW.hamiltonian.do_gradient module PAOFLOW.hamiltonian.do_momentum module PAOFLOW.hamiltonian.do_real_space module PAOFLOW.hamiltonian.do_spin_orbit module PAOFLOW.hamiltonian.nonlocal_velocity module PAOFLOW.hamiltonian.pao_sym module PAOFLOW.inputs module PAOFLOW.inputs.basis_presets module PAOFLOW.inputs.file_io module PAOFLOW.inputs.lattice_format module PAOFLOW.inputs.read_inputfile_xml_parse module PAOFLOW.inputs.read_pao_output module PAOFLOW.inputs.read_QE_xml module PAOFLOW.inputs.read_sh_nl module PAOFLOW.inputs.read_upf module PAOFLOW.inputs.read_VASP module PAOFLOW.models module PAOFLOW.models.band_unfold module PAOFLOW.models.dual_params module PAOFLOW.models.edtb_params module PAOFLOW.models.models module PAOFLOW.models.sk_fitting module PAOFLOW.models.surface_project module PAOFLOW.PAOFLOW module PAOFLOW.phonon module PAOFLOW.phonon.do_born_charges module PAOFLOW.phonon.do_ir_raman module PAOFLOW.phonon.do_phonopy module PAOFLOW.phonon.do_qha module PAOFLOW.phonon.do_vibrational_dielectric module PAOFLOW.phonon.io module PAOFLOW.phonon.structure module PAOFLOW.projection module PAOFLOW.projection.do_atwfc_proj module PAOFLOW.projection.do_minimal module PAOFLOW.projection.do_non_ortho module PAOFLOW.projection.do_ortho module PAOFLOW.projection.do_projectability module PAOFLOW.projection.projection_operator module PAOFLOW.projection.upf_gaussfit module PAOFLOW.pyskeaf module PAOFLOW.pyskeaf.cli module PAOFLOW.pyskeaf.config module PAOFLOW.pyskeaf.constants module PAOFLOW.pyskeaf.dos module PAOFLOW.pyskeaf.geometry module PAOFLOW.pyskeaf.interp module PAOFLOW.pyskeaf.io_bxsf module PAOFLOW.pyskeaf.orbits module PAOFLOW.pyskeaf.paoflow_adapter module PAOFLOW.pyskeaf.results module PAOFLOW.pyskeaf.runner module PAOFLOW.pyskeaf.slice_ops module PAOFLOW.response module PAOFLOW.response.do_epsilon module PAOFLOW.response.do_Hall module PAOFLOW.response.do_ipr module PAOFLOW.response.do_rashba_edelstein module PAOFLOW.spectrum module PAOFLOW.spectrum.do_adaptive_smearing module PAOFLOW.spectrum.do_band_curvature module PAOFLOW.spectrum.do_bands module PAOFLOW.spectrum.do_dos module PAOFLOW.spectrum.do_Efermi module PAOFLOW.spectrum.do_effective_mass module PAOFLOW.spectrum.do_eigh module PAOFLOW.spectrum.do_pdos module PAOFLOW.spectrum.do_site_projected_bands module PAOFLOW.spectrum.kpnts_interpolation_mesh module PAOFLOW.spectrum.sparse_bands module PAOFLOW.topology module PAOFLOW.topology.clebsch_gordan module PAOFLOW.topology.do_berry_phase module PAOFLOW.topology.do_fermisurf module PAOFLOW.topology.do_find_Weyl module PAOFLOW.topology.do_spin_texture module

PAOFLOW.topology.do_topology module PAOFLOW.topology.do_wave_function_site_projection module PAOFLOW.topology.pfaffian module PAOFLOW.Transport module PAOFLOW.transport module PAOFLOW.transport.calculators module PAOFLOW.transport.calculators.accumulation module PAOFLOW.transport.calculators.broadening module PAOFLOW.transport.calculators.current module PAOFLOW.transport.calculators.green module PAOFLOW.transport.calculators.leads_self_energy module PAOFLOW.transport.calculators.transfer module PAOFLOW.transport.calculators.transmittance module PAOFLOW.transport.conductor_energy_loop module PAOFLOW.transport.conductor_kpoint module PAOFLOW.transport.conductor_orchestration module PAOFLOW.transport.conductor_pipeline module PAOFLOW.transport.conductor_steps module PAOFLOW.transport.conductor_writers module PAOFLOW.transport.data module PAOFLOW.transport.grid module PAOFLOW.transport.grid.egrid module PAOFLOW.transport.grid.kpoints module PAOFLOW.transport.grid.rgrid module PAOFLOW.transport.hamiltonian module PAOFLOW.transport.hamiltonian.compute_rham module PAOFLOW.transport.hamiltonian.fourier_par module PAOFLOW.transport.hamiltonian.gzero_maker module PAOFLOW.transport.hamiltonian.hamiltonian module PAOFLOW.transport.hamiltonian.hamiltonian_init module PAOFLOW.transport.hamiltonian.hamiltonian_setup module PAOFLOW.transport.hamiltonian.operator_blc module PAOFLOW.transport.io module PAOFLOW.transport.io.log_module module PAOFLOW.transport.io.write_data module PAOFLOW.transport.io.write_debug module PAOFLOW.transport.io.write_header module PAOFLOW.transport.parsers module PAOFLOW.transport.parsers.atmproj_tools module PAOFLOW.transport.parsers.parser_base module PAOFLOW.transport.parsers.read_matrix module PAOFLOW.transport.partition module PAOFLOW.transport.partition.directions module PAOFLOW.transport.partition.layers module PAOFLOW.transport.partition.orbital_inventory module PAOFLOW.transport.partition.types module PAOFLOW.transport.results module PAOFLOW.transport.smearing module PAOFLOW.transport.smearing.smearing_base module PAOFLOW.transport.smearing.smearing_T module PAOFLOW.transport.utils module PAOFLOW.transport.utils.converters module PAOFLOW.transport.utils.divide_et_impera module PAOFLOW.transport.utils.memusage module PAOFLOW.transport.utils.timing module PAOFLOW.transport.validation module PAOFLOW.transport.workspace module PAOFLOW.transport.workspace.prepare_data module PAOFLOW.transport.workspace.workspace module PAOFLOW.utils module PAOFLOW.utils.communication module PAOFLOW.utils.constants module PAOFLOW.utils.get_K_grid_fft module PAOFLOW.utils.get_R_grid_fft module PAOFLOW.utils.header module PAOFLOW.utils.module_prerequisites module PAOFLOW.utils.perturb_split module PAOFLOW.utils.pyints module PAOFLOW.utils.report_exception module PAOFLOW.utils.smearing module PAOFLOW.utils.zero_pad module PAOFLOW.writers module PAOFLOW.writers.write2bxsf module PAOFLOW.writers.write2bxsf4skeaf module PAOFLOW.writers.write2xsf module PAOFLOW.writers.write4bt2 module paoflow_to_phonopy() (in module PAOFLOW.phonon.structure) PAOOrbitalEntry (class in PAOFLOW.hamiltonian.nonlocal_velocity) PAOPY (in module PAOFLOW.utils.constants) PAOSiteData (class in PAOFLOW.hamiltonian.nonlocal_velocity) PAOSpeciesData (class in PAOFLOW.hamiltonian.nonlocal_velocity) ParallelGridGeometry (class in PAOFLOW.transport.conductor_energy_loop) param_labels (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) params (PAOFLOW.boltzmann.TauModel.TauModel attribute) (PAOFLOW.models.edtb_params.EDTBModel property) params_map (PAOFLOW.models.dual_params.MultiParamModel property) parent (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) parse_atomic_proj() (in module PAOFLOW.transport.parsers.atmproj_tools) parse_contcar_qe() (in module PAOFLOW.gen.qe_input.sources.aflow) parse_index_array() (in module PAOFLOW.transport.parsers.parser_base) parse_laser_list() (in module PAOFLOW.gen.paoflow_driver) parse_qe_atomic_proj() (in module PAOFLOW.inputs.read_QE_xml) parse_qe_data_file() (in module PAOFLOW.inputs.read_QE_xml) parse_qe_data_file_schema() (in module PAOFLOW.inputs.read_QE_xml) parse_qe_total_energy() (in module PAOFLOW.phonon.io) parse_vasprun_data() (in module PAOFLOW.inputs.read_VASP) path (PAOFLOW.pyskeaf.runner.BXSFRun attribute) pbe() (in module PAOFLOW.basis_gen.xc) pcoefs (PAOFLOW.utils.pyints.CGBF attribute) perturb_split() (in module PAOFLOW.utils.perturb_split) pexps (PAOFLOW.utils.pyints.CGBF attribute) pfaffian() (in module PAOFLOW.topology.pfaffian) pfaffian_householder() (in module PAOFLOW.topology.pfaffian) pfaffian_LTL() (in module PAOFLOW.topology.pfaffian) pfaffian_schur() (in module PAOFLOW.topology.pfaffian) phi (PAOFLOW.pyskeaf.config.SkeafConfig attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) phi_end (PAOFLOW.pyskeaf.config.SkeafConfig attribute) phi_start (PAOFLOW.pyskeaf.config.SkeafConfig attribute) phonon_modes() (in module PAOFLOW.elphon.gkq) phonon_moments() (in module PAOFLOW.elphon.eph_kq) phonon_setup() (PAOFLOW.PAOFLOW.PAOFLOW method) phonons() (PAOFLOW.PAOFLOW.PAOFLOW method) phonopy_to_paoflow() (in module PAOFLOW.phonon.structure) PI (in module PAOFLOW.pyskeaf.constants) plot_ahc() (PAOFLOW.GPAO.GPAO method) plot_bands() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_berry() (PAOFLOW.GPAO.GPAO method) plot_berry_under_bands() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_color_swatch() (in module PAOFLOW.graphics.plot_functions) plot_dielectric() (PAOFLOW.GPAO.GPAO method) plot_dos() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_dos_beside_bands() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_electrical_conductivity() (PAOFLOW.GPAO.GPAO method) plot_fermi_surface() (in module PAOFLOW.gen.fermi_plotter) plot_gruneisen_band() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) PLOT_HEADER (in module PAOFLOW.gen.paoflow_driver) plot_ir_spectrum() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_optical() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_pdos() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_phonon_thermal() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_phonons() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_projected() (in module PAOFLOW.models.surface_project) plot_qha() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_raman_spectrum() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plot_seebeck() (PAOFLOW.GPAO.GPAO method) plot_shc() (PAOFLOW.GPAO.GPAO method) plot_shc_tensor() (in module PAOFLOW.graphics.plot_functions) plot_tensor() (in module PAOFLOW.graphics.plot_functions) plot_unfolded() (in module PAOFLOW.models.band_unfold) plot_weighted_bands() (in module PAOFLOW.graphics.plot_functions) (PAOFLOW.GPAO.GPAO method) plr_inverse (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) pnorms (PAOFLOW.utils.pyints.CGBF attribute) polar_acoustic_model() (in module PAOFLOW.boltzmann.do_tau_models) polar_optical_model() (in module PAOFLOW.boltzmann.do_tau_models) populate_real_space_hamiltonian() (in module PAOFLOW.transport.io.write_data) position (PAOFLOW.transport.partition.types.AtomOrbitals attribute) postfix (PAOFLOW.transport.data.FileNamesData attribute) powers (PAOFLOW.utils.pyints.CGBF attribute) pp (in module PAOFLOW.utils.constants) ppath (PAOFLOW.ACBN0.ACBN0 attribute) precompute_dense_electrons() (in module PAOFLOW.elphon.elph_bloch) prefix (PAOFLOW.ACBN0.ACBN0 attribute) (PAOFLOW.transport.data.FileNamesData attribute) (PAOFLOW.transport.data.RuntimeData attribute) prepare_conductor_data() (in module PAOFLOW.transport.workspace.prepare_data) prepare_conductor_runtime() (in module PAOFLOW.transport.workspace.prepare_data) prepare_conductor_step_state() (in module PAOFLOW.transport.conductor_steps) prepare_hamiltonian_blocks_and_leads() (in module PAOFLOW.transport.workspace.prepare_data) prepare_hamiltonian_system() (in module PAOFLOW.transport.workspace.prepare_data) prepare_kpoints() (in module PAOFLOW.transport.workspace.prepare_data) prepare_smearing() (in module PAOFLOW.transport.workspace.prepare_data) prepare_workspace() (in module PAOFLOW.transport.workspace.prepare_data) primitive_atom_info() (in module PAOFLOW.phonon.structure) primitive_eigenstates() (in module PAOFLOW.elphon.eph_kq) prims (PAOFLOW.utils.pyints.CGBF attribute) print_data() (PAOFLOW.DataController.DataController method) print_data_keys() (PAOFLOW.PAOFLOW.PAOFLOW method) print_intersite_pairs() (PAOFLOW.ACBN0.eACBN0 method) process_energy_point() (in module PAOFLOW.transport.conductor_energy_loop) produce_force_constants() (in module PAOFLOW.phonon.do_phonopy) project_bulk_bands() (in module PAOFLOW.models.surface_project) project_dV_good() (in module PAOFLOW.elphon.dvscf_fd) project_from_model() (in module PAOFLOW.models.surface_project) projectability() (PAOFLOW.PAOFLOW.PAOFLOW method) projection (PAOFLOW.ACBN0.ACBN0 attribute) projections() (PAOFLOW.PAOFLOW.PAOFLOW method) PROPERTY_MENU (in module PAOFLOW.gen.paoflow_driver) pseudize_shell() (in module PAOFLOW.basis_gen.radial) pseudo_file (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSpeciesData attribute) pthr (PAOFLOW.ACBN0.ACBN0 attribute)

Q

qe_ibrav_from_lattice() (in module PAOFLOW.inputs.lattice_format) qe_m (PAOFLOW.hamiltonian.nonlocal_velocity.PAOOrbitalEntry attribute) qe_m_index_to_std() (in module PAOFLOW.hamiltonian.nonlocal_velocity)

qoption (PAOFLOW.ACBN0.ACBN0 attribute) qpath (PAOFLOW.ACBN0.ACBN0 attribute) quasi_harmonic() (PAOFLOW.PAOFLOW.PAOFLOW method)

R

r (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSpeciesData attribute) r_0_alat (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) r_0_bohr (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) r_c_alat (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) r_c_bohr (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) r_cut_alat (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) (PAOFLOW.models.sk_fitting.SKFitterEDTB attribute) r_cut_bohr (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) (PAOFLOW.models.sk_fitting.SKFitterEDTB attribute) R_radial (PAOFLOW.hamiltonian.nonlocal_velocity.PAOChannelData attribute) R_translations (PAOFLOW.models.band_unfold.UnfoldResult attribute) rab (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSpeciesData attribute) radialfft_simpson() (in module PAOFLOW.projection.do_atwfc_proj) raman_cell_dirs() (in module PAOFLOW.phonon.io) raman_invariants() (in module PAOFLOW.phonon.do_ir_raman) raman_powder_activity() (in module PAOFLOW.phonon.do_ir_raman) raman_spectrum() (PAOFLOW.PAOFLOW.PAOFLOW method) raman_tensors_from_epsilon() (in module PAOFLOW.phonon.do_ir_raman) rank (in module PAOFLOW.boltzmann.do_Boltz_tensors) (in module PAOFLOW.boltzmann.do_doping) (in module PAOFLOW.hamiltonian.do_build_pao_hamiltonian) (in module PAOFLOW.hamiltonian.do_d2Hd2k) (in module PAOFLOW.hamiltonian.do_real_space) (in module PAOFLOW.hamiltonian.pao_sym) (in module PAOFLOW.projection.do_atwfc_proj) (in module PAOFLOW.projection.do_minimal) (in module PAOFLOW.response.do_epsilon) (in module PAOFLOW.response.do_Hall) (in module PAOFLOW.response.do_rashba_edelstein) (in module PAOFLOW.spectrum.do_bands) (in module PAOFLOW.spectrum.do_dos) (in module PAOFLOW.spectrum.do_Efermi) (in module PAOFLOW.spectrum.do_pdos) (in module PAOFLOW.spectrum.kpnts_interpolation_mesh) (in module PAOFLOW.topology.do_find_Weyl) (in module PAOFLOW.transport.io.log_module) (in module PAOFLOW.transport.utils.timing) (in module PAOFLOW.utils.communication) (in module PAOFLOW.writers.write4bt2) (PAOFLOW.DataController.DataController attribute) (PAOFLOW.PAOFLOW.PAOFLOW attribute) rashba_edelstein() (PAOFLOW.PAOFLOW.PAOFLOW method) read_a2f_ifc() (in module PAOFLOW.elphon.qe_matdyn) read_atom_no_xml() (in module PAOFLOW.projection.upf_gaussfit) read_atomic_proj_QE() (PAOFLOW.PAOFLOW.PAOFLOW method) read_attribute() (in module PAOFLOW.inputs.read_inputfile_xml_parse) read_band_path_PAO() (in module PAOFLOW.inputs.read_pao_output) read_bands_PAO() (in module PAOFLOW.inputs.read_pao_output) read_born_file() (in module PAOFLOW.phonon.io) read_bxsf() (in module PAOFLOW.pyskeaf.io_bxsf) read_cell_atoms() (PAOFLOW.ACBN0.ACBN0 method) read_config_in() (in module PAOFLOW.pyskeaf.config) read_dos_PAO() (in module PAOFLOW.inputs.read_pao_output) read_elph_inp_lambda() (in module PAOFLOW.elphon.qe_elph_io) read_epsilon_at() (in module PAOFLOW.phonon.io) read_fermi_bxsf() (in module PAOFLOW.gen.fermi_plotter) read_geometry() (in module PAOFLOW.models.edtb_params) read_ham_data() (PAOFLOW.ACBN0.ACBN0 method) read_hubbard_card() (in module PAOFLOW.phonon.io) read_inputfile_xml() (in module PAOFLOW.inputs.read_inputfile_xml_parse) read_lambda_in() (in module PAOFLOW.elphon.qe_elph_io) read_matrix() (in module PAOFLOW.transport.parsers.read_matrix) read_nscf() (in module PAOFLOW.elphon.elph_bloch) read_pao_inputfile() (PAOFLOW.DataController.DataController method) read_params() (in module PAOFLOW.models.edtb_params) read_pseudopotential() (in module PAOFLOW.inputs.read_sh_nl) read_pswfc_from_upf() (in module PAOFLOW.projection.do_atwfc_proj) read_qe_ahc_gkk() (in module PAOFLOW.elphon.qe_elph_io) read_qe_dyn() (in module PAOFLOW.elphon.qe_elph_io) read_qe_el_ph_mat() (in module PAOFLOW.elphon.qe_elph_io) read_qe_ifc() (in module PAOFLOW.elphon.qe_matdyn) read_qe_output() (PAOFLOW.DataController.DataController method) read_QE_wfc() (in module PAOFLOW.projection.do_atwfc_proj) read_relaxed_coordinates_QE() (in module PAOFLOW.inputs.file_io) read_sh_nl() (in module PAOFLOW.inputs.read_sh_nl)

read_site_projected() (in module PAOFLOW.inputs.read_pao_output) read_static_epsilon() (in module PAOFLOW.phonon.io) read_transport_PAO() (in module PAOFLOW.inputs.read_pao_output) read_upf() (in module PAOFLOW.projection.upf_gaussfit) read_vasp_output() (PAOFLOW.DataController.DataController method) read_VASP_wfc() (in module PAOFLOW.projection.do_atwfc_proj) read_WAVECAR_header() (in module PAOFLOW.projection.do_atwfc_proj) readBandCoeff() (in module PAOFLOW.projection.do_atwfc_proj) recip (PAOFLOW.gen.fermi_plotter.FermiSurfData attribute) recip_ang (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) recip_au (PAOFLOW.pyskeaf.io_bxsf.BXSFData attribute) reduce_conductor_results() (in module PAOFLOW.transport.conductor_energy_loop) reference_supercell_atoms() (in module PAOFLOW.elphon.displacements) reflectance_to_srgb() (in module PAOFLOW.graphics.color) refractive_index() (in module PAOFLOW.response.do_epsilon) register_section() (PAOFLOW.transport.utils.memusage.MemoryTracker method) remap_atomic_positions() (in module PAOFLOW.gen.qe_input.writer) rep_contour_xy (PAOFLOW.pyskeaf.results.Orbit attribute) rep_frequency_kT (PAOFLOW.pyskeaf.results.Orbit attribute) rep_slice_index (PAOFLOW.pyskeaf.results.Orbit attribute) report() (PAOFLOW.transport.utils.memusage.MemoryTracker method) (PAOFLOW.transport.utils.timing.TimingManager method) report_exception (PAOFLOW.DataController.DataController attribute) (PAOFLOW.PAOFLOW.PAOFLOW attribute) report_exception() (in module PAOFLOW.utils.report_exception) (PAOFLOW.ErrorHandler.ErrorHandler method) report_module_time() (PAOFLOW.PAOFLOW.PAOFLOW method) report_pre_reqs (in module PAOFLOW.utils.module_prerequisites) representative (PAOFLOW.pyskeaf.orbits.AveragedOrbit attribute) require_grid_config() (in module PAOFLOW.transport.conductor_orchestration) require_hamiltonian_blocks() (in module PAOFLOW.transport.conductor_orchestration) reshape_pao_hamiltonian() (in module PAOFLOW.transport.parsers.atmproj_tools) resolve_auid() (in module PAOFLOW.gen.qe_input.sources.aflow) resolve_configuration() (in module PAOFLOW.inputs.basis_presets) resolve_configuration_dict() (in module PAOFLOW.inputs.basis_presets) resolve_entry_url() (in module PAOFLOW.gen.qe_input.sources.aflow) resolve_layer_partition() (in module PAOFLOW.transport.partition.layers) resolve_phonon_dir() (in module PAOFLOW.phonon.io) resolve_species() (in module PAOFLOW.gen.qe_input.sources.aflow) resolve_uid() (in module PAOFLOW.gen.qe_input.sources.c2db) restart_dump() (PAOFLOW.PAOFLOW.PAOFLOW method) restart_load() (PAOFLOW.PAOFLOW.PAOFLOW method) result (PAOFLOW.pyskeaf.runner.BXSFRun attribute) results (PAOFLOW.Transport.Transport attribute) rgC (PAOFLOW.transport.workspace.workspace.Workspace attribute) rotate_dp_to_jm() (in module PAOFLOW.hamiltonian.nonlocal_velocity) rotate_dV_under_symmetry() (in module PAOFLOW.elphon.symmetry) rotation (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) rotation_matrix() (in module PAOFLOW.pyskeaf.slice_ops) rsgm_L (PAOFLOW.transport.workspace.workspace.Workspace attribute) rsgm_R (PAOFLOW.transport.workspace.workspace.Workspace attribute) rsgmL_out (PAOFLOW.transport.conductor_energy_loop.ConductorAccumulators attribute) rsgmR_out (PAOFLOW.transport.conductor_energy_loop.ConductorAccumulators attribute) run_acbn0() (PAOFLOW.ACBN0.ACBN0 method) run_angle_sweep() (in module PAOFLOW.pyskeaf.runner) run_at_angle() (in module PAOFLOW.pyskeaf.runner) run_dft() (PAOFLOW.ACBN0.ACBN0 method) run_eacbn0_V() (PAOFLOW.ACBN0.eACBN0 method) run_eph() (in module PAOFLOW.elphon.do_elphon) run_from_paoflow() (in module PAOFLOW.pyskeaf.paoflow_adapter) run_from_paoflow_object() (in module PAOFLOW.pyskeaf.paoflow_adapter) run_paoflow() (PAOFLOW.ACBN0.ACBN0 method) run_paoflow_bxsf_files() (in module PAOFLOW.pyskeaf.runner) run_qha() (in module PAOFLOW.phonon.do_qha) run_skeaf() (in module PAOFLOW.pyskeaf.runner) RuntimeData (class in PAOFLOW.transport.data) RY_TO_EV (in module PAOFLOW.elphon.elph_bloch) (in module PAOFLOW.elphon.qe_elph_io) (in module PAOFLOW.elphon.qe_matdyn) (in module PAOFLOW.phonon.do_qha) RY_TO_THZ (in module PAOFLOW.elphon.elph_bloch) (in module PAOFLOW.elphon.qe_matdyn) RYD (in module PAOFLOW.utils.constants) RYDBERG_IN_EV (in module PAOFLOW.hamiltonian.nonlocal_velocity) (in module PAOFLOW.pyskeaf.config) (in module PAOFLOW.pyskeaf.paoflow_adapter) RYDCM1 (in module PAOFLOW.utils.constants) RYTOEV (in module PAOFLOW.utils.constants)

S

s (PAOFLOW.transport.data.KPointGridSettings attribute) S (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) S_bp (PAOFLOW.hamiltonian.nonlocal_velocity.NLRealSpaceTables attribute) s_par (PAOFLOW.transport.data.RuntimeData attribute) s_par3d (PAOFLOW.transport.data.RuntimeData attribute) S_rbp (PAOFLOW.hamiltonian.nonlocal_velocity.NLRealSpaceTables attribute) save() (PAOFLOW.models.edtb_params.EDTBModel method) scatter_array() (in module PAOFLOW.utils.communication) scatter_data_array() (PAOFLOW.DataController.DataController method) scatter_full() (in module PAOFLOW.utils.communication) SCMASS (in module PAOFLOW.utils.constants) scrape_overview() (in module PAOFLOW.gen.qe_input.sources.c2db) sections (PAOFLOW.transport.utils.memusage.MemoryTracker attribute) select_functional() (in module PAOFLOW.basis_gen.xc) select_properties() (in module PAOFLOW.gen.paoflow_driver) selectors (PAOFLOW.transport.partition.types.HamiltonianBlockPartition attribute) self_energy_L (PAOFLOW.transport.results.TransportResults attribute) self_energy_R (PAOFLOW.transport.results.TransportResults attribute) set_field_angle() (in module PAOFLOW.pyskeaf.geometry) set_hubbard_parameters() (PAOFLOW.ACBN0.ACBN0 method) set_intersite_pairs() (PAOFLOW.ACBN0.eACBN0 method) set_intersite_V_parameters() (PAOFLOW.ACBN0.ACBN0 method) set_runtime_data() (PAOFLOW.transport.data.ConductorData method) sgm (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlockView attribute) sgm_aux (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) sgm_L (PAOFLOW.transport.workspace.workspace.Workspace attribute) sgm_R (PAOFLOW.transport.workspace.workspace.Workspace attribute) SHELL_TO_ORBITALS (in module PAOFLOW.models.sk_fitting) shells_dict (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) shift_C (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) shift_corr (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) shift_L (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) shift_R (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.hamiltonian.hamiltonian.HamiltonianSystem attribute) sigma (PAOFLOW.transport.data.CurrentSettings attribute) site_beta_cutoff() (in module PAOFLOW.hamiltonian.nonlocal_velocity) site_index (PAOFLOW.hamiltonian.nonlocal_velocity.PAOOrbitalEntry attribute) site_pao_cutoff() (in module PAOFLOW.hamiltonian.nonlocal_velocity) site_projected_bands() (PAOFLOW.PAOFLOW.PAOFLOW method) site_projeted_bands() (in module PAOFLOW.spectrum.do_site_projected_bands) site_symmetry_rotations() (in module PAOFLOW.elphon.symmetry) sites (PAOFLOW.hamiltonian.nonlocal_velocity.BetaCatalog attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOCatalog attribute) size (in module PAOFLOW.hamiltonian.do_d2Hd2k) (in module PAOFLOW.projection.do_atwfc_proj) (in module PAOFLOW.spectrum.do_bands) (in module PAOFLOW.topology.do_find_Weyl) (in module PAOFLOW.transport.io.log_module) (in module PAOFLOW.utils.communication) (PAOFLOW.DataController.DataController attribute) (PAOFLOW.PAOFLOW.PAOFLOW attribute) sk_design_row() (in module PAOFLOW.models.sk_fitting) SK_EDTB() (in module PAOFLOW.models.models) sk_element() (in module PAOFLOW.models.sk_fitting) SK_LABELS (in module PAOFLOW.models.sk_fitting) SK_PARAM_NAMES (in module PAOFLOW.models.edtb_params) (in module PAOFLOW.models.sk_fitting) SkeafConfig (class in PAOFLOW.pyskeaf.config) SKEAFResult (class in PAOFLOW.pyskeaf.results) skew_LTL() (in module PAOFLOW.topology.pfaffian) skew_tridiagonalize() (in module PAOFLOW.topology.pfaffian) SKFitter (class in PAOFLOW.models.sk_fitting) SKFitterEDTB (class in PAOFLOW.models.sk_fitting) SKFitterEDTBHSP (class in PAOFLOW.models.sk_fitting) skipped_reason (PAOFLOW.pyskeaf.runner.BXSFRun attribute) Slater_Koster() (in module PAOFLOW.models.models) Slice2D (class in PAOFLOW.pyskeaf.slice_ops) slice_index (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) (PAOFLOW.pyskeaf.slice_ops.Slice2D attribute) slice_indices (PAOFLOW.pyskeaf.orbits.Chunk property) slice_orbit (PAOFLOW.pyskeaf.orbits.ExtremalOrbit attribute) SliceGeometry (class in PAOFLOW.pyskeaf.slice_ops) SliceOrbit (class in PAOFLOW.pyskeaf.orbits) smear_sigma_loop() (in module PAOFLOW.response.do_Hall)

smearing_func (PAOFLOW.transport.smearing.smearing_T.SmearingData attribute) smearing_func() (in module PAOFLOW.transport.smearing.smearing_base) smearing_type (PAOFLOW.transport.data.EnergySettings attribute) SmearingData (class in PAOFLOW.transport.smearing.smearing_T) SmearingType (in module PAOFLOW.transport.data) soc_d_spd() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_d_spds() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_d_sspd() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_d_ssppd() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_p_ps() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_p_sp() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_p_spd() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_p_spds() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_p_sspd() (in module PAOFLOW.hamiltonian.do_spin_orbit) soc_p_ssppd() (in module PAOFLOW.hamiltonian.do_spin_orbit) solve_for_mu() (in module PAOFLOW.boltzmann.do_doping) solve_radial_channel() (in module PAOFLOW.basis_gen.radial) source (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) spacegroup (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) SparseEDTB (class in PAOFLOW.spectrum.sparse_bands) species (PAOFLOW.gen.qe_input.record.MaterialRecord attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.BetaCatalog attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSiteData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOCatalog attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSiteData attribute) (PAOFLOW.models.edtb_params.EDTBModel property) species_pair_key() (in module PAOFLOW.models.edtb_params) species_pao_orbitals() (in module PAOFLOW.elphon.basis) spectral_hemispherical_emissivity() (in module PAOFLOW.response.do_epsilon) SPEED_OF_LIGHT (in module PAOFLOW.utils.constants) spin_Hall() (PAOFLOW.PAOFLOW.PAOFLOW method) spin_operator() (PAOFLOW.PAOFLOW.PAOFLOW method) SPIN_PROPERTIES (in module PAOFLOW.gen.paoflow_driver) spin_texture() (PAOFLOW.PAOFLOW.PAOFLOW method) SPIND_THRESHOLD (in module PAOFLOW.gen.qe_input.writer) spinor() (in module PAOFLOW.topology.clebsch_gordan) spn_map (in module PAOFLOW.projection.upf_gaussfit) ssh_pythtb() (in module PAOFLOW.models.models) standard_augmentation() (in module PAOFLOW.inputs.basis_presets) start() (PAOFLOW.transport.utils.timing.Clock method) (PAOFLOW.transport.utils.timing.TimingManager method) std_xy_frac (PAOFLOW.pyskeaf.orbits.SliceOrbit attribute) stop() (PAOFLOW.transport.utils.timing.Clock method) (PAOFLOW.transport.utils.timing.TimingManager method) struct_from_inputfile_QE() (in module PAOFLOW.inputs.file_io) struct_from_outputfile_QE() (in module PAOFLOW.inputs.file_io) suggest_intersite_cutoff() (in module PAOFLOW.gen.qe_input.writer) sum_rule_check() (PAOFLOW.models.band_unfold.UnfoldResult method) summarize_params() (in module PAOFLOW.models.edtb_params) summary() (PAOFLOW.models.edtb_params.EDTBModel method) (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) supercell_atom_translations() (in module PAOFLOW.elphon.fold) supercell_axis_coords() (in module PAOFLOW.pyskeaf.interp) supercell_naw() (in module PAOFLOW.elphon.fold) supercell_nbnd() (in module PAOFLOW.elphon.basis) supercell_symmetry_operators() (in module PAOFLOW.elphon.dvscf_fd) SUPPORTED_PRESETS (in module PAOFLOW.inputs.basis_presets) surf_recip (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) surf_vectors (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) surface (PAOFLOW.transport.data.AdvancedSettings attribute) SURFACE_001 (in module PAOFLOW.models.surface_project) SURFACE_110 (in module PAOFLOW.models.surface_project) SURFACE_111 (in module PAOFLOW.models.surface_project) surface_normal (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) SURFACE_PATH_HEX (in module PAOFLOW.models.surface_project) SURFACE_PATH_OBLIQUE (in module PAOFLOW.models.surface_project) SURFACE_PATH_RECT (in module PAOFLOW.models.surface_project) SURFACE_PATH_SQUARE (in module PAOFLOW.models.surface_project) SURFACE_SYM_HEX (in module PAOFLOW.models.surface_project) SURFACE_SYM_OBLIQUE (in module PAOFLOW.models.surface_project) SURFACE_SYM_RECT (in module PAOFLOW.models.surface_project) SURFACE_SYM_SQUARE (in module PAOFLOW.models.surface_project) SurfaceProjectionResult (class in PAOFLOW.models.surface_project) sym_ticks (PAOFLOW.models.band_unfold.UnfoldResult attribute) (PAOFLOW.models.surface_project.SurfaceProjectionResult attribute) symmetrize() (in module PAOFLOW.hamiltonian.pao_sym) symmetrize_grid() (in module PAOFLOW.hamiltonian.pao_sym) symmetrize_grid_nspin2() (in module PAOFLOW.hamiltonian.pao_sym) symmetry (PAOFLOW.transport.data.ConductorData attribute) SymmetryOutputOptions (class in PAOFLOW.transport.data)

T

table_par (PAOFLOW.transport.grid.kpoints.KpointsData attribute) tag (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock attribute) target() (in module PAOFLOW.projection.upf_gaussfit) target_squared() (in module PAOFLOW.projection.upf_gaussfit) tau (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSiteData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSiteData attribute) TauModel (class in PAOFLOW.boltzmann.TauModel) TERAHERTZ (in module PAOFLOW.utils.constants) tesseral_to_ylm_matrix() (in module PAOFLOW.projection.do_atwfc_proj) theta (PAOFLOW.pyskeaf.config.SkeafConfig attribute) (PAOFLOW.pyskeaf.results.Orbit attribute) (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) theta_end (PAOFLOW.pyskeaf.config.SkeafConfig attribute) theta_start (PAOFLOW.pyskeaf.config.SkeafConfig attribute) THZ_TO_CM1 (in module PAOFLOW.phonon.do_phonopy) THZ_TO_EV (in module PAOFLOW.elphon.eph_kq) (in module PAOFLOW.elphon.gkq) (in module PAOFLOW.elphon.qe_elph_io) (in module PAOFLOW.elphon.qe_matdyn) time_upto_now() (PAOFLOW.transport.utils.timing.Clock method) timed_function() (in module PAOFLOW.transport.utils.timing) timing_upto_now() (PAOFLOW.transport.utils.timing.TimingManager method) TimingManager (class in PAOFLOW.transport.utils.timing)

to_model_dict() (in module PAOFLOW.models.edtb_params) (PAOFLOW.models.dual_params.DualParamModel method) (PAOFLOW.models.dual_params.MultiParamModel method) (PAOFLOW.models.edtb_params.EDTBModel method) topology() (PAOFLOW.PAOFLOW.PAOFLOW method) total_hemispherical_emissivity() (in module PAOFLOW.response.do_epsilon) total_nlm (PAOFLOW.hamiltonian.nonlocal_velocity.PAOCatalog attribute) total_nproj_lm (PAOFLOW.hamiltonian.nonlocal_velocity.BetaCatalog attribute) total_nproj_radial (PAOFLOW.hamiltonian.nonlocal_velocity.BetaCatalog attribute) total_time (PAOFLOW.transport.utils.timing.Clock attribute) transfer_thr (PAOFLOW.transport.data.IterationConvergenceSettings attribute) transform_k_to_r_at_energy() (in module PAOFLOW.transport.conductor_energy_loop) transmission (PAOFLOW.transport.results.TransportResults attribute) transmission_k (PAOFLOW.transport.results.TransportResults attribute) Transport (class in PAOFLOW.Transport) transport() (PAOFLOW.PAOFLOW.PAOFLOW method) transport_direction (PAOFLOW.transport.data.ConductorData attribute) (PAOFLOW.transport.partition.types.HamiltonianBlockPartition attribute) TransportDirection (in module PAOFLOW.transport.data) (in module PAOFLOW.transport.partition.directions) TransportResults (class in PAOFLOW.transport.results) trim_non_projectable_bands() (PAOFLOW.PAOFLOW.PAOFLOW method) tsum (PAOFLOW.transport.workspace.workspace.Workspace attribute) tsumt (PAOFLOW.transport.workspace.workspace.Workspace attribute)

U

UAKBAR (in module PAOFLOW.utils.constants) UMA_AU (in module PAOFLOW.utils.constants) UMA_SI (in module PAOFLOW.utils.constants) unfold_bands() (in module PAOFLOW.models.band_unfold) unfold_from_models() (in module PAOFLOW.models.band_unfold) UnfoldResult (class in PAOFLOW.models.band_unfold) unique_labels (PAOFLOW.models.dual_params.MultiParamModel property) unique_species (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) unit_cell_volume (PAOFLOW.pyskeaf.dos.DosResult attribute)

unit_cell_volume() (in module PAOFLOW.pyskeaf.geometry) update() (PAOFLOW.transport.hamiltonian.operator_blc.OperatorBlock method) UPF (class in PAOFLOW.inputs.read_upf) upf (PAOFLOW.hamiltonian.nonlocal_velocity.BetaSpeciesData attribute) (PAOFLOW.hamiltonian.nonlocal_velocity.PAOSpeciesData attribute) use_local_basis (PAOFLOW.ACBN0.ACBN0 attribute) use_sym (PAOFLOW.transport.data.SymmetryOutputOptions attribute) uspecies (PAOFLOW.ACBN0.ACBN0 attribute) uVals (PAOFLOW.ACBN0.ACBN0 attribute)

V

validate_advanced_settings() (in module PAOFLOW.transport.validation) validate_conductor_data() (in module PAOFLOW.transport.validation) validate_current_settings() (in module PAOFLOW.transport.validation) validate_energy_settings() (in module PAOFLOW.transport.validation) validate_file_names() (in module PAOFLOW.transport.validation) validate_geometry() (in module PAOFLOW.models.edtb_params) validate_hamiltonian_selectors() (in module PAOFLOW.transport.validation) validate_iteration_settings() (in module PAOFLOW.transport.validation) validate_kpoint_grid() (in module PAOFLOW.transport.validation) validate_params() (in module PAOFLOW.models.edtb_params) validate_symmetry_output_options() (in module PAOFLOW.transport.validation) verbose (PAOFLOW.models.sk_fitting.MultiGeomEDTB attribute) (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) (PAOFLOW.models.sk_fitting.SKFitter attribute) (PAOFLOW.spectrum.sparse_bands.SparseEDTB attribute) verify_round_trip() (in module PAOFLOW.phonon.structure)

version (PAOFLOW.inputs.read_upf.UPF attribute) vertex_from_qe_ahc() (in module PAOFLOW.elphon.do_pao_eph) vertex_from_qe_elphmat() (in module PAOFLOW.elphon.do_pao_eph) vertex_pao_R() (in module PAOFLOW.elphon.elph_bloch) vibrational_dielectric() (PAOFLOW.PAOFLOW.PAOFLOW method) visible_grid_covered() (in module PAOFLOW.graphics.color) vkpt_par (PAOFLOW.transport.grid.kpoints.KpointsData attribute) vkpt_par3D (PAOFLOW.transport.conductor_energy_loop.ParallelGridGeometry attribute) (PAOFLOW.transport.data.RuntimeData attribute) (PAOFLOW.transport.grid.kpoints.KpointsData attribute) Vmax (PAOFLOW.transport.data.CurrentSettings attribute) Vmin (PAOFLOW.transport.data.CurrentSettings attribute) vPairs (PAOFLOW.ACBN0.eACBN0 attribute) vr_par3D (PAOFLOW.transport.conductor_energy_loop.ParallelGridGeometry attribute) (PAOFLOW.transport.grid.kpoints.KpointsData attribute) vVals (PAOFLOW.ACBN0.ACBN0 attribute) vxc_radial() (in module PAOFLOW.basis_gen.atomic_potential)

W

W (PAOFLOW.models.band_unfold.UnfoldResult attribute) wave_function_projection() (PAOFLOW.PAOFLOW.PAOFLOW method) wave_function_site_projection() (in module PAOFLOW.topology.do_wave_function_site_projection) wedge_to_grid() (in module PAOFLOW.hamiltonian.pao_sym) weight (PAOFLOW.boltzmann.TauModel.TauModel attribute) weights (PAOFLOW.models.sk_fitting.MultiGeomEDTB_DD attribute) wfc (PAOFLOW.hamiltonian.nonlocal_velocity.PAOChannelData attribute) with_geometry() (PAOFLOW.models.edtb_params.EDTBModel method) wk_par (PAOFLOW.transport.conductor_energy_loop.ParallelGridGeometry attribute) (PAOFLOW.transport.data.RuntimeData attribute) (PAOFLOW.transport.grid.kpoints.KpointsData attribute) work (PAOFLOW.transport.workspace.workspace.Workspace attribute) work_dir (PAOFLOW.transport.data.FileNamesData attribute) (PAOFLOW.transport.data.RuntimeData attribute) workdir (PAOFLOW.ACBN0.ACBN0 attribute) Workspace (class in PAOFLOW.transport.workspace.workspace) wr_par (PAOFLOW.transport.data.RuntimeData attribute) (PAOFLOW.transport.grid.kpoints.KpointsData attribute) write2bxsf() (in module PAOFLOW.writers.write2bxsf) write2bxsf4skeaf() (in module PAOFLOW.writers.write2bxsf4skeaf) write2xsf() (in module PAOFLOW.writers.write2xsf) write4bt2() (in module PAOFLOW.writers.write4bt2) write_bands() (PAOFLOW.DataController.DataController method) write_basis_file() (in module PAOFLOW.projection.upf_gaussfit) write_born_file() (in module PAOFLOW.phonon.io) write_bxsf() (in module PAOFLOW.pyskeaf.io_bxsf) (PAOFLOW.DataController.DataController method) write_conductor_operators() (in module PAOFLOW.transport.conductor_writers) write_conductor_output() (in module PAOFLOW.transport.conductor_writers) write_conductor_results() (in module PAOFLOW.transport.conductor_pipeline) write_config_in() (in module PAOFLOW.pyskeaf.config) write_current_results() (in module PAOFLOW.transport.io.write_data)

write_data() (in module PAOFLOW.transport.io.write_data) write_displaced_supercells() (in module PAOFLOW.phonon.io) write_dos_results() (in module PAOFLOW.transport.conductor_pipeline) write_eigenchannels() (in module PAOFLOW.transport.io.write_data) write_emissivity() (in module PAOFLOW.response.do_epsilon) write_eph_displaced_supercells() (in module PAOFLOW.elphon.io) write_field_inputs() (in module PAOFLOW.phonon.io) write_file_row_col() (PAOFLOW.DataController.DataController method) write_force_sets() (in module PAOFLOW.phonon.io) write_geometry() (in module PAOFLOW.models.edtb_params) write_gf (PAOFLOW.transport.data.SymmetryOutputOptions attribute) write_greens_function_results() (in module PAOFLOW.transport.conductor_pipeline) write_Hamiltonian() (PAOFLOW.PAOFLOW.PAOFLOW method) write_header() (in module PAOFLOW.transport.io.write_header) write_Hk_acbn0() (PAOFLOW.DataController.DataController method) write_HRs() (PAOFLOW.DataController.DataController method) write_internal_format_files() (in module PAOFLOW.transport.io.write_debug) write_kdata (PAOFLOW.transport.data.SymmetryOutputOptions attribute) write_kham() (in module PAOFLOW.transport.io.write_debug) write_kpnts_path() (PAOFLOW.DataController.DataController method) write_lead_sgm (PAOFLOW.transport.data.SymmetryOutputOptions attribute) write_operator_xml() (in module PAOFLOW.transport.io.write_data) write_orbit_outlines() (in module PAOFLOW.pyskeaf.results) write_overlap_files() (in module PAOFLOW.transport.io.write_debug) write_params() (in module PAOFLOW.models.edtb_params) write_ph_epsil_input() (in module PAOFLOW.phonon.io) write_projectability_files() (in module PAOFLOW.transport.io.write_debug) write_raman_displaced_inputs() (in module PAOFLOW.phonon.io) write_results_freqvsangle() (in module PAOFLOW.pyskeaf.results) write_results_long() (in module PAOFLOW.pyskeaf.results) write_results_short() (in module PAOFLOW.pyskeaf.results) write_self_energy_results() (in module PAOFLOW.transport.conductor_pipeline) write_transmission_results() (in module PAOFLOW.transport.conductor_pipeline)

X

xgrid (PAOFLOW.transport.smearing.smearing_T.SmearingData attribute) xkseparation (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute)

xlength (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute) xmax (PAOFLOW.transport.data.EnergySettings attribute) xyz_to_srgb() (in module PAOFLOW.graphics.color)

Y

ykseparation (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute)

ylength (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute)

Z

z_prime (PAOFLOW.pyskeaf.slice_ops.Slice2D attribute) zero_pad() (in module PAOFLOW.utils.zero_pad)

zero_pad_float() (in module PAOFLOW.utils.zero_pad) zero_point_amplitude() (in module PAOFLOW.elphon.eph_kq) zkseparation (PAOFLOW.pyskeaf.slice_ops.SliceGeometry attribute)