Index

A

AbsorptionSpectrum (class in aimstools.dielectric_function.absorption) aimstools.bandstructures.brillouinezone (module) aimstools.bandstructures.mulliken_bandstructure (module) aimstools.bandstructures.regular_bandstructure (module) aimstools.bandstructures.utilities (module) aimstools.density_of_states.density_of_states (module) aimstools.density_of_states.utilities (module) aimstools.phonons.utilities (module) aimstools.postprocessing.charge_analysis (module) aimstools.postprocessing.output_reader (module) aimstools.preparation.aims_setup (module)

aimstools.preparation.utilities (module) aimstools.preparation.vibes_setup (module) aimstools.structuretools.structure (module) aimstools.structuretools.tools (module) atom_projected_dos (aimstools.density_of_states.density_of_states.DensityOfStates attribute) AtomProjectedDOS (class in aimstools.density_of_states.atom_proj_dos) atoms (aimstools.bandstructures.utilities.BandSpectrum attribute) (aimstools.density_of_states.utilities.DOSSpectrum attribute) (aimstools.phonons.utilities.PhononDOS attribute) (aimstools.phonons.utilities.PhononSpectrum attribute) (aimstools.structuretools.structure.Structure attribute)

B

bandgap (aimstools.bandstructures.utilities.BandSpectrum attribute) bandpath (aimstools.bandstructures.brillouinezone.BrillouinZone attribute) (aimstools.bandstructures.utilities.BandSpectrum attribute) (aimstools.phonons.phonons.FHIVibesPhonons attribute) (aimstools.phonons.utilities.PhononSpectrum attribute)

BandSpectrum (class in aimstools.bandstructures.utilities) BandStructure (class in aimstools.bandstructures.bandstructure) BandStructurePlot (class in aimstools.bandstructures.utilities) BrillouinZone (class in aimstools.bandstructures.brillouinezone)

C

check_consistency() (aimstools.postprocessing.output_reader.FHIAimsOutputReader method) clean_matrix() (in module aimstools.structuretools.tools) con (aimstools.bandstructures.mulliken_bandstructure.MullikenContribution attribute)

contributions (aimstools.bandstructures.mulliken_bandstructure.MullikenSpectrum attribute) (aimstools.density_of_states.utilities.DOSSpectrum attribute) (aimstools.phonons.utilities.PhononDOS attribute) copy() (aimstools.structuretools.structure.Structure method)

D

delta_function() (in module aimstools.density_of_states.utilities) DensityOfStates (class in aimstools.density_of_states.density_of_states) DirectBandGap (class in aimstools.bandstructures.utilities) dos (aimstools.density_of_states.density_of_states.DensityOfStates attribute) (aimstools.density_of_states.total_dos.TotalDOS attribute) (aimstools.phonons.phonons.FHIVibesPhonons attribute) DOSContribution (class in aimstools.density_of_states.utilities)

DOSPlot (class in aimstools.density_of_states.utilities) DOSSpectrum (class in aimstools.density_of_states.utilities) draw() (aimstools.bandstructures.utilities.BandStructurePlot method) (aimstools.bandstructures.utilities.MullikenBandStructurePlot method) (aimstools.density_of_states.utilities.DOSPlot method) (aimstools.phonons.utilities.PhononDOSPlot method) (aimstools.phonons.utilities.PhononPlot method)

E

eigenvalues (aimstools.bandstructures.utilities.BandSpectrum attribute)

energies (aimstools.density_of_states.utilities.DOSSpectrum attribute) evaluate_results() (workflows.kpoint_convergence.KPointConvergence method)

F

fermi_level (aimstools.bandstructures.utilities.BandSpectrum attribute) (aimstools.density_of_states.utilities.DOSSpectrum attribute) FHIAimsControlReader (class in aimstools.postprocessing.output_reader) FHIAimsOutputReader (class in aimstools.postprocessing.output_reader) FHIAimsSetup (class in aimstools.preparation.aims_setup) FHIVibesPhonons (class in aimstools.phonons.phonons)

FHIVibesSetup (class in aimstools.preparation.vibes_setup) find_fragments() (aimstools.structuretools.structure.Structure method) (in module aimstools.structuretools.tools) find_periodic_axes() (aimstools.structuretools.structure.Structure method) (in module aimstools.structuretools.tools) frequencies (aimstools.phonons.utilities.PhononDOS attribute) (aimstools.phonons.utilities.PhononSpectrum attribute)

G

get_absorption_files() (aimstools.dielectric_function.absorption.AbsorptionSpectrum method) get_atom_contribution() (aimstools.bandstructures.mulliken_bandstructure.MullikenSpectrum method) (aimstools.density_of_states.utilities.DOSSpectrum method) get_bandgap() (aimstools.postprocessing.output_reader.FHIAimsOutputReader method) get_bandpath_as_aims_strings() (aimstools.preparation.aims_setup.FHIAimsSetup method) get_direct_gap() (aimstools.bandstructures.utilities.BandSpectrum method) get_dos() (aimstools.phonons.phonons.FHIVibesPhonons method) get_gamma_point_frequencies() (aimstools.phonons.phonons.FHIVibesPhonons method) get_group_contribution() (aimstools.bandstructures.mulliken_bandstructure.MullikenSpectrum method) (aimstools.density_of_states.utilities.DOSSpectrum method) get_indirect_gap() (aimstools.bandstructures.utilities.BandSpectrum method) get_irreducible_representations() (aimstools.phonons.phonons.FHIVibesPhonons method)

get_latex_symbol() (aimstools.bandstructures.mulliken_bandstructure.MullikenContribution method) (aimstools.density_of_states.utilities.DOSContribution method) get_properties() (aimstools.bandstructures.bandstructure.BandStructure method) get_species_contribution() (aimstools.bandstructures.mulliken_bandstructure.MullikenSpectrum method) (aimstools.density_of_states.utilities.DOSSpectrum method) get_spectrum() (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) (aimstools.bandstructures.regular_bandstructure.RegularBandStructure method) (aimstools.density_of_states.total_dos.TotalDOS method) (aimstools.phonons.phonons.FHIVibesPhonons method) get_symbol() (aimstools.bandstructures.mulliken_bandstructure.MullikenSpectrum method) get_total_dos() (aimstools.density_of_states.utilities.DOSSpectrum method) gradient_fill() (in module aimstools.density_of_states.utilities)

H

hexagonal_to_rectangular() (aimstools.structuretools.structure.Structure method) (in module aimstools.structuretools.tools)

HirshfeldReader (class in aimstools.postprocessing.charge_analysis)

I

IndirectBandGap (class in aimstools.bandstructures.utilities) interpolate_bands_1d() (aimstools.bandstructures.utilities.MullikenBandStructurePlot method) interpret_results() (workflows.kpoint_convergence.KPointConvergence method) is_1d() (aimstools.structuretools.structure.Structure method)

is_2d (aimstools.bandstructures.brillouinezone.BrillouinZone attribute) is_2d() (aimstools.structuretools.structure.Structure method) is_3d() (aimstools.structuretools.structure.Structure method) is_converged (aimstools.postprocessing.output_reader.FHIAimsOutputReader attribute)

J

jumps (aimstools.bandstructures.utilities.BandSpectrum attribute) (aimstools.phonons.utilities.PhononSpectrum attribute)

K

kpoint_axis (aimstools.bandstructures.utilities.BandSpectrum attribute) kpoint_labels (aimstools.bandstructures.utilities.BandSpectrum attribute)

KPointConvergence (class in workflows.kpoint_convergence) kpoints (aimstools.bandstructures.utilities.BandSpectrum attribute)

L

l (aimstools.bandstructures.mulliken_bandstructure.MullikenContribution attribute) (aimstools.density_of_states.utilities.DOSContribution attribute)

label_coords (aimstools.bandstructures.utilities.BandSpectrum attribute) (aimstools.phonons.utilities.PhononSpectrum attribute) log_results() (workflows.kpoint_convergence.KPointConvergence method)

M

monkhorstpack2kptdensity() (in module aimstools.preparation.utilities) mulliken_bandstructure_soc (aimstools.bandstructures.bandstructure.BandStructure attribute) mulliken_bandstructure_zora (aimstools.bandstructures.bandstructure.BandStructure attribute)

MullikenBandStructure (class in aimstools.bandstructures.mulliken_bandstructure) MullikenBandStructurePlot (class in aimstools.bandstructures.utilities) MullikenContribution (class in aimstools.bandstructures.mulliken_bandstructure) MullikenSpectrum (class in aimstools.bandstructures.mulliken_bandstructure)

O

occupations (aimstools.bandstructures.utilities.BandSpectrum attribute)

P

periodic_axes (aimstools.structuretools.structure.Structure attribute) PhononDOS (class in aimstools.phonons.utilities) PhononDOSPlot (class in aimstools.phonons.utilities) PhononPlot (class in aimstools.phonons.utilities) PhononSpectrum (class in aimstools.phonons.utilities) plot() (aimstools.bandstructures.bandstructure.BandStructure method) (aimstools.bandstructures.brillouinezone.BrillouinZone method) (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) (aimstools.bandstructures.regular_bandstructure.RegularBandStructure method) (aimstools.density_of_states.density_of_states.DensityOfStates method) (aimstools.density_of_states.total_dos.TotalDOS method) (aimstools.dielectric_function.absorption.AbsorptionSpectrum method) (aimstools.phonons.phonons.FHIVibesPhonons method) plot_all_angular_momenta() (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) (aimstools.density_of_states.species_proj_dos.SpeciesProjectedDOS method)

plot_all_species() (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) (aimstools.density_of_states.species_proj_dos.SpeciesProjectedDOS method) plot_brillouin_zone() (aimstools.bandstructures.bandstructure.BandStructure method) plot_contributions() (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) (aimstools.density_of_states.species_proj_dos.SpeciesProjectedDOS method) plot_difference_contribution() (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) plot_dos() (aimstools.phonons.phonons.FHIVibesPhonons method) plot_interactive() (workflows.kpoint_convergence.KPointConvergence method) plot_linecollection() (aimstools.bandstructures.utilities.MullikenBandStructurePlot method) plot_majority_contribution() (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) plot_results() (workflows.kpoint_convergence.KPointConvergence method) plot_scatter() (aimstools.bandstructures.utilities.MullikenBandStructurePlot method) prepare_k_point_convergence() (workflows.kpoint_convergence.KPointConvergence method) pretty() (in module aimstools.bandstructures.brillouinezone) print_bandgap_information() (aimstools.bandstructures.utilities.BandSpectrum method)

Q

qpoint_axis (aimstools.phonons.utilities.PhononSpectrum attribute)

qpoint_labels (aimstools.phonons.utilities.PhononSpectrum attribute) qpoints (aimstools.phonons.utilities.PhononSpectrum attribute)

R

read_absorption_files() (aimstools.dielectric_function.absorption.AbsorptionSpectrum method) read_bandfiles() (aimstools.bandstructures.regular_bandstructure.RegularBandStructure method) read_bands() (aimstools.phonons.phonons.FHIVibesPhonons method) read_charges() (aimstools.postprocessing.charge_analysis.HirshfeldReader method) read_control() (aimstools.postprocessing.output_reader.FHIAimsControlReader method) read_dos() (aimstools.phonons.phonons.FHIVibesPhonons method) read_outputfile() (aimstools.postprocessing.output_reader.FHIAimsOutputReader method)

read_thermal_properties() (aimstools.phonons.phonons.FHIVibesPhonons method) recenter() (aimstools.structuretools.structure.Structure method) reference (aimstools.bandstructures.utilities.BandSpectrum attribute) (aimstools.density_of_states.utilities.DOSSpectrum attribute) regular_bandstructure_soc (aimstools.bandstructures.bandstructure.BandStructure attribute) regular_bandstructure_zora (aimstools.bandstructures.bandstructure.BandStructure attribute) RegularBandStructure (class in aimstools.bandstructures.regular_bandstructure)

S

set_axes_equal() (in module aimstools.bandstructures.brillouinezone) set_bandpath() (aimstools.phonons.phonons.FHIVibesPhonons method) set_data_from_spectrum() (aimstools.bandstructures.utilities.BandStructurePlot method) (aimstools.density_of_states.utilities.DOSPlot method) (aimstools.phonons.utilities.PhononPlot method) set_dos_spectrum() (aimstools.phonons.phonons.FHIVibesPhonons method) set_dos_tick_locator() (aimstools.density_of_states.utilities.DOSPlot method) (aimstools.phonons.utilities.PhononDOSPlot method) set_dos_window() (aimstools.density_of_states.utilities.DOSPlot method) (aimstools.phonons.utilities.PhononDOSPlot method) set_energy_tick_locator() (aimstools.bandstructures.utilities.BandStructurePlot method) set_energy_window() (aimstools.density_of_states.utilities.DOSPlot method) set_kpoint_labels() (aimstools.bandstructures.utilities.BandStructurePlot method) set_qpoint_labels() (aimstools.phonons.utilities.PhononPlot method) set_spectrum() (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure method) (aimstools.bandstructures.regular_bandstructure.RegularBandStructure method) (aimstools.density_of_states.atom_proj_dos.AtomProjectedDOS method) (aimstools.density_of_states.species_proj_dos.SpeciesProjectedDOS method) (aimstools.density_of_states.total_dos.TotalDOS method) (aimstools.phonons.phonons.FHIVibesPhonons method) set_symbol() (aimstools.density_of_states.utilities.DOSContribution method) set_tasks() (aimstools.preparation.aims_setup.FHIAimsSetup method) set_total_dos() (aimstools.density_of_states.utilities.DOSPlot method) set_x_limits() (aimstools.phonons.utilities.PhononPlot method) set_xy_axes_labels() (aimstools.bandstructures.utilities.BandStructurePlot method) (aimstools.density_of_states.utilities.DOSPlot method) (aimstools.phonons.utilities.PhononDOSPlot method) (aimstools.phonons.utilities.PhononPlot method)

set_xy_limits() (aimstools.bandstructures.utilities.BandStructurePlot method) setup_control() (aimstools.preparation.aims_setup.FHIAimsSetup method) setup_geometry() (aimstools.preparation.aims_setup.FHIAimsSetup method) setup_phonopy() (aimstools.preparation.vibes_setup.FHIVibesSetup method) setup_relaxation() (aimstools.preparation.vibes_setup.FHIVibesSetup method) shift (aimstools.bandstructures.utilities.BandSpectrum attribute) (aimstools.density_of_states.utilities.DOSSpectrum attribute) smear_dos() (in module aimstools.density_of_states.utilities) special_points (aimstools.bandstructures.brillouinezone.BrillouinZone attribute) species_projected_dos (aimstools.density_of_states.density_of_states.DensityOfStates attribute) SpeciesProjectedDOS (class in aimstools.density_of_states.species_proj_dos) spectrum (aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure attribute) (aimstools.bandstructures.regular_bandstructure.RegularBandStructure attribute) (aimstools.density_of_states.atom_proj_dos.AtomProjectedDOS attribute) (aimstools.density_of_states.species_proj_dos.SpeciesProjectedDOS attribute) (aimstools.density_of_states.total_dos.TotalDOS attribute) (aimstools.phonons.phonons.FHIVibesPhonons attribute) standardize() (aimstools.structuretools.structure.Structure method) Structure (class in aimstools.structuretools.structure) sum_charges() (aimstools.postprocessing.charge_analysis.HirshfeldReader method) symbol (aimstools.bandstructures.mulliken_bandstructure.MullikenContribution attribute) (aimstools.density_of_states.utilities.DOSContribution attribute)

T

total_dos (aimstools.density_of_states.density_of_states.DensityOfStates attribute)

TotalDOS (class in aimstools.density_of_states.total_dos) type (aimstools.density_of_states.utilities.DOSSpectrum attribute)

U

unit (aimstools.phonons.utilities.PhononDOS attribute) (aimstools.phonons.utilities.PhononSpectrum attribute)

V

values (aimstools.density_of_states.utilities.DOSContribution attribute)

view() (aimstools.structuretools.structure.Structure method)

W

workflows.kpoint_convergence (module) write_submission_file() (aimstools.preparation.aims_setup.FHIAimsSetup method) (aimstools.preparation.vibes_setup.FHIVibesSetup method)

write_symmetry_block() (aimstools.preparation.aims_setup.FHIAimsSetup method)