pymatgen.electronic_structure package

Subpackages

Submodules

• pymatgen.electronic_structure.bandstructure module
  • BandStructure
    • BandStructure.lattice_rec
    • BandStructure.efermi
    • BandStructure.is_spin_polarized
    • BandStructure.bands
    • BandStructure.nb_bands
    • BandStructure.structure
    • BandStructure.projections
    • BandStructure.as_dict()
    • BandStructure.from_dict()
    • BandStructure.from_old_dict()
    • BandStructure.get_band_gap()
    • BandStructure.get_cbm()
    • BandStructure.get_direct_band_gap()
    • BandStructure.get_direct_band_gap_dict()
    • BandStructure.get_kpoint_degeneracy()
    • BandStructure.get_projection_on_elements()
    • BandStructure.get_projections_on_elements_and_orbitals()
    • BandStructure.get_sym_eq_kpoints()
    • BandStructure.get_vbm()
    • BandStructure.is_metal()
  • BandStructureSymmLine
    • BandStructureSymmLine.apply_scissor()
    • BandStructureSymmLine.as_dict()
    • BandStructureSymmLine.get_branch()
    • BandStructureSymmLine.get_equivalent_kpoints()
  • Kpoint
    • Kpoint.a
    • Kpoint.as_dict()
    • Kpoint.b
    • Kpoint.c
    • Kpoint.cart_coords
    • Kpoint.frac_coords
    • Kpoint.from_dict()
    • Kpoint.label
    • Kpoint.lattice
  • LobsterBandStructureSymmLine
    • LobsterBandStructureSymmLine.as_dict()
    • LobsterBandStructureSymmLine.from_dict()
    • LobsterBandStructureSymmLine.from_old_dict()
    • LobsterBandStructureSymmLine.get_projection_on_elements()
    • LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals()
  • get_reconstructed_band_structure()
• pymatgen.electronic_structure.boltztrap module
  • BoltztrapAnalyzer
    • BoltztrapAnalyzer.as_dict()
    • BoltztrapAnalyzer.check_acc_bzt_bands()
    • BoltztrapAnalyzer.from_dict()
    • BoltztrapAnalyzer.from_files()
    • BoltztrapAnalyzer.get_average_eff_mass()
    • BoltztrapAnalyzer.get_carrier_concentration()
    • BoltztrapAnalyzer.get_complete_dos()
    • BoltztrapAnalyzer.get_complexity_factor()
    • BoltztrapAnalyzer.get_conductivity()
    • BoltztrapAnalyzer.get_extreme()
    • BoltztrapAnalyzer.get_hall_carrier_concentration()
    • BoltztrapAnalyzer.get_mu_bounds()
    • BoltztrapAnalyzer.get_power_factor()
    • BoltztrapAnalyzer.get_seebeck()
    • BoltztrapAnalyzer.get_seebeck_eff_mass()
    • BoltztrapAnalyzer.get_symm_bands()
    • BoltztrapAnalyzer.get_thermal_conductivity()
    • BoltztrapAnalyzer.get_zt()
    • BoltztrapAnalyzer.parse_cond_and_hall()
    • BoltztrapAnalyzer.parse_intrans()
    • BoltztrapAnalyzer.parse_outputtrans()
    • BoltztrapAnalyzer.parse_struct()
    • BoltztrapAnalyzer.parse_transdos()
  • BoltztrapError
  • BoltztrapRunner
    • BoltztrapRunner.as_dict()
    • BoltztrapRunner.bs
    • BoltztrapRunner.nelec
    • BoltztrapRunner.run()
    • BoltztrapRunner.write_def()
    • BoltztrapRunner.write_energy()
    • BoltztrapRunner.write_input()
    • BoltztrapRunner.write_intrans()
    • BoltztrapRunner.write_proj()
    • BoltztrapRunner.write_struct()
  • compare_sym_bands()
  • eta_from_seebeck()
  • read_cube_file()
  • seebeck_eff_mass_from_carr()
  • seebeck_eff_mass_from_seebeck_carr()
  • seebeck_spb()
• pymatgen.electronic_structure.boltztrap2 module
• pymatgen.electronic_structure.cohp module
  • Cohp
    • Cohp.as_dict()
    • Cohp.from_dict()
    • Cohp.get_cohp()
    • Cohp.get_icohp()
    • Cohp.get_interpolated_value()
    • Cohp.has_antibnd_states_below_efermi()
  • CompleteCohp
    • CompleteCohp.as_dict()
    • CompleteCohp.from_dict()
    • CompleteCohp.from_file()
    • CompleteCohp.get_cohp_by_label()
    • CompleteCohp.get_orbital_resolved_cohp()
    • CompleteCohp.get_summed_cohp_by_label_and_orbital_list()
    • CompleteCohp.get_summed_cohp_by_label_list()
  • IcohpCollection
    • IcohpCollection.are_coops
    • IcohpCollection.are_cobis
    • IcohpCollection.is_spin_polarized
    • IcohpCollection.are_cobis
    • IcohpCollection.are_coops
    • IcohpCollection.extremum_icohpvalue()
    • IcohpCollection.get_icohp_by_label()
    • IcohpCollection.get_icohp_dict_by_bondlengths()
    • IcohpCollection.get_icohp_dict_of_site()
    • IcohpCollection.get_summed_icohp_by_label_list()
    • IcohpCollection.is_spin_polarized
  • IcohpValue
    • IcohpValue.num_bonds
    • IcohpValue.are_coops
    • IcohpValue.are_cobis
    • IcohpValue.icohp
    • IcohpValue.are_cobis
    • IcohpValue.are_coops
    • IcohpValue.icohp
    • IcohpValue.icohpvalue()
    • IcohpValue.is_spin_polarized
    • IcohpValue.num_bonds
    • IcohpValue.summed_icohp
  • get_integrated_cohp_in_energy_range()
• pymatgen.electronic_structure.core module
  • Magmom
    • Magmom.are_collinear()
    • Magmom.from_global_moment_and_saxis()
    • Magmom.from_moment_relative_to_crystal_axes()
    • Magmom.get_00t_magmom_with_xyz_saxis()
    • Magmom.get_consistent_set_and_saxis()
    • Magmom.get_moment()
    • Magmom.get_moment_relative_to_crystal_axes()
    • Magmom.get_suggested_saxis()
    • Magmom.get_xyz_magmom_with_001_saxis()
    • Magmom.global_moment
    • Magmom.have_consistent_saxis()
    • Magmom.projection
  • Orbital
    • Orbital.dx2
    • Orbital.dxy
    • Orbital.dxz
    • Orbital.dyz
    • Orbital.dz2
    • Orbital.f0
    • Orbital.f1
    • Orbital.f2
    • Orbital.f3
    • Orbital.f_1
    • Orbital.f_2
    • Orbital.f_3
    • Orbital.orbital_type
    • Orbital.px
    • Orbital.py
    • Orbital.pz
    • Orbital.s
  • OrbitalType
    • OrbitalType.d
    • OrbitalType.f
    • OrbitalType.p
    • OrbitalType.s
  • Spin
    • Spin.down
    • Spin.up
• pymatgen.electronic_structure.dos module
  • CompleteDos
    • CompleteDos.structure
    • CompleteDos.pdos
    • CompleteDos.as_dict()
    • CompleteDos.from_dict()
    • CompleteDos.get_band_center()
    • CompleteDos.get_band_filling()
    • CompleteDos.get_band_kurtosis()
    • CompleteDos.get_band_skewness()
    • CompleteDos.get_band_width()
    • CompleteDos.get_element_dos()
    • CompleteDos.get_element_spd_dos()
    • CompleteDos.get_hilbert_transform()
    • CompleteDos.get_n_moment()
    • CompleteDos.get_site_dos()
    • CompleteDos.get_site_orbital_dos()
    • CompleteDos.get_site_spd_dos()
    • CompleteDos.get_site_t2g_eg_resolved_dos()
    • CompleteDos.get_spd_dos()
    • CompleteDos.get_upper_band_edge()
    • CompleteDos.spin_polarization
  • DOS
    • DOS.XLABEL
    • DOS.YLABEL
    • DOS.get_cbm_vbm()
    • DOS.get_gap()
    • DOS.get_interpolated_gap()
  • Dos
    • Dos.as_dict()
    • Dos.from_dict()
    • Dos.get_cbm_vbm()
    • Dos.get_densities()
    • Dos.get_gap()
    • Dos.get_interpolated_gap()
    • Dos.get_interpolated_value()
    • Dos.get_smeared_densities()
  • FermiDos
    • FermiDos.as_dict()
    • FermiDos.from_dict()
    • FermiDos.get_doping()
    • FermiDos.get_fermi()
    • FermiDos.get_fermi_interextrapolated()
  • LobsterCompleteDos
    • LobsterCompleteDos.from_dict()
    • LobsterCompleteDos.get_element_spd_dos()
    • LobsterCompleteDos.get_site_orbital_dos()
    • LobsterCompleteDos.get_site_t2g_eg_resolved_dos()
    • LobsterCompleteDos.get_spd_dos()
  • add_densities()
  • f0()
• pymatgen.electronic_structure.plotter module
  • BSDOSPlotter
    • BSDOSPlotter.get_plot()
  • BSPlotter
    • BSPlotter.add_bs()
    • BSPlotter.bs_plot_data()
    • BSPlotter.get_plot()
    • BSPlotter.get_ticks()
    • BSPlotter.get_ticks_old()
    • BSPlotter.plot_brillouin()
    • BSPlotter.plot_compare()
    • BSPlotter.save_plot()
    • BSPlotter.show()
  • BSPlotterProjected
    • BSPlotterProjected.get_elt_projected_plots()
    • BSPlotterProjected.get_elt_projected_plots_color()
    • BSPlotterProjected.get_projected_plots_dots()
    • BSPlotterProjected.get_projected_plots_dots_patom_pmorb()
  • BoltztrapPlotter
    • BoltztrapPlotter.plot_carriers()
    • BoltztrapPlotter.plot_complexity_factor_mu()
    • BoltztrapPlotter.plot_conductivity_dop()
    • BoltztrapPlotter.plot_conductivity_mu()
    • BoltztrapPlotter.plot_conductivity_temp()
    • BoltztrapPlotter.plot_dos()
    • BoltztrapPlotter.plot_eff_mass_dop()
    • BoltztrapPlotter.plot_eff_mass_temp()
    • BoltztrapPlotter.plot_hall_carriers()
    • BoltztrapPlotter.plot_power_factor_dop()
    • BoltztrapPlotter.plot_power_factor_mu()
    • BoltztrapPlotter.plot_power_factor_temp()
    • BoltztrapPlotter.plot_seebeck_dop()
    • BoltztrapPlotter.plot_seebeck_eff_mass_mu()
    • BoltztrapPlotter.plot_seebeck_mu()
    • BoltztrapPlotter.plot_seebeck_temp()
    • BoltztrapPlotter.plot_zt_dop()
    • BoltztrapPlotter.plot_zt_mu()
    • BoltztrapPlotter.plot_zt_temp()
  • CohpPlotter
    • CohpPlotter.add_cohp()
    • CohpPlotter.add_cohp_dict()
    • CohpPlotter.get_cohp_dict()
    • CohpPlotter.get_plot()
    • CohpPlotter.save_plot()
    • CohpPlotter.show()
  • DosPlotter
    • DosPlotter.add_dos()
    • DosPlotter.add_dos_dict()
    • DosPlotter.get_dos_dict()
    • DosPlotter.get_plot()
    • DosPlotter.save_plot()
    • DosPlotter.show()
  • fold_point()
  • plot_brillouin_zone()
  • plot_brillouin_zone_from_kpath()
  • plot_ellipsoid()
  • plot_fermi_surface()
  • plot_labels()
  • plot_lattice_vectors()
  • plot_path()
  • plot_points()
  • plot_wigner_seitz()

Module contents

This package contains electronic structure related tools and analyses.