Index

Symbols

--atoms easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --atoms-idx easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --band-filter easyunfold-unfold-effective-mass command line option --cmap easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --code easyunfold-generate command line option --colours easyunfold-unfold-plot-projections command line option --colourspace easyunfold-unfold-plot-projections command line option --combined easyunfold-unfold-plot-projections command line option --data-file easyunfold-unfold command line option --dos easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --dos-atoms easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --dos-elements easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --dos-label easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --dos-orbitals easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --dpi easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --emax easyunfold-unfold-effective-mass command line option easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --emin easyunfold-unfold-effective-mass command line option easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --eref easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --extrema-detect-tol easyunfold-unfold-effective-mass command line option --fit-label easyunfold-unfold-effective-mass command line option --gamma easyunfold-unfold-calculate command line option --gaussian easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --height easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --intensity easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --intensity-threshold easyunfold-unfold-effective-mass command line option --legend-cutoff easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --manual-extrema easyunfold-unfold-effective-mass command line option --matrix easyunfold-generate command line option --mpl-style-file easyunfold-unfold-effective-mass command line option easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --ncl easyunfold-unfold-calculate command line option --nk-per-split easyunfold-generate command line option --no-combined easyunfold-unfold-plot-projections command line option --no-expand easyunfold-generate command line option

--no-separate-folders easyunfold-generate command line option --no-symm-average easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --no-time-reversal easyunfold-generate command line option --no-total easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --nocc easyunfold-unfold-effective-mass command line option --npoints easyunfold-unfold-effective-mass command line option easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --orbitals easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --out-file easyunfold-generate command line option easyunfold-unfold-effective-mass command line option easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --plot easyunfold-unfold-effective-mass command line option --plot-fit easyunfold-unfold-effective-mass command line option --poscar easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --procar easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --save-as easyunfold-unfold-calculate command line option --scale easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --scf-kpoints easyunfold-generate command line option --separate-folders easyunfold-generate command line option --show easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --sigma easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --spin easyunfold-unfold-effective-mass command line option --symprec easyunfold-generate command line option --time-reversal easyunfold-generate command line option --title easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --total-only easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --vscale easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --width easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option --zero-line easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option -c easyunfold-generate command line option -d easyunfold-unfold command line option -m easyunfold-generate command line option easyunfold-unfold-effective-mass command line option easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option -o easyunfold-generate command line option easyunfold-unfold-effective-mass command line option easyunfold-unfold-plot command line option easyunfold-unfold-plot-projections command line option

_

__all__ (in module easyunfold.vasp_constant) __repr__() (easyunfold.unfold.UnfoldKSet method) __version__ (in module easyunfold) _add_kpoint_labels() (easyunfold.plotting.UnfoldPlotter method) _construct_procar_kmap() (easyunfold.unfold.UnfoldKSet method) _get_effective_masses() (easyunfold.effective_mass.EffectiveMass method) _get_fitting_data() (easyunfold.effective_mass.EffectiveMass method)

_get_kpoint_distances() (easyunfold.effective_mass.EffectiveMass method) _get_spectral_weights() (easyunfold.unfold.UnfoldKSet method) _plot_spectral_function_rgba() (easyunfold.plotting.UnfoldPlotter method) _read() (easyunfold.procar.Procar method) _read_header_nion_proj_names() (easyunfold.procar.Procar method) _read_weights() (easyunfold.unfold.UnfoldKSet method) _unfold_plot() (in module easyunfold.cli) _VERSION (easyunfold.unfold.UnfoldKSet attribute)

A

add_mpl_style_option() (in module easyunfold.cli) add_plot_options() (in module easyunfold.cli) adjust_lightness() (in module easyunfold.plotting) AMTOKG (in module easyunfold.vasp_constant) angstrom_to_bohr (in module easyunfold.effective_mass) as_dict() (easyunfold.procar.Procar method) (easyunfold.unfold.UnfoldKSet method)

AUTDEBYE (in module easyunfold.vasp_constant) AUTOA (in module easyunfold.vasp_constant) AUTOA2 (in module easyunfold.vasp_constant) AUTOA3 (in module easyunfold.vasp_constant) AUTOA4 (in module easyunfold.vasp_constant) AUTOA5 (in module easyunfold.vasp_constant)

B

bands (easyunfold.wavefun.CastepWaveFunction property) (easyunfold.wavefun.VaspWaveFunction property) (easyunfold.wavefun.WaveFunction property)

bohr_to_m (in module easyunfold.effective_mass) BOLK (in module easyunfold.vasp_constant) BOLKEV (in module easyunfold.vasp_constant)

C

CastepWaveFunction (class in easyunfold.wavefun) check_index() (easyunfold.wavecar.Wavecar method) check_version() (easyunfold.unfold.UnfoldKSet method) CITPI (in module easyunfold.vasp_constant) clean_latex_string() (in module easyunfold.unfold)

CLIGHT (in module easyunfold.vasp_constant) close() (easyunfold.wavecar.Wavecar method) concatenate_scf_kpoints() (in module easyunfold.unfold) CONTEXT_SETTINGS (in module easyunfold.cli) create_white_colormap() (in module easyunfold.unfold) create_white_colormap_from_existing() (in module easyunfold.unfold)

D

DEFAULT_CMAPS (in module easyunfold.cli)

E

easyunfold module easyunfold() (in module easyunfold.cli) easyunfold-generate command line option --code --matrix --nk-per-split --no-expand --no-separate-folders --no-time-reversal --out-file --scf-kpoints --separate-folders --symprec --time-reversal -c -m -o KPOINTS PC_FILE SC_FILE easyunfold-unfold command line option --data-file -d easyunfold-unfold-calculate command line option --gamma --ncl --save-as WAVEFUNC easyunfold-unfold-effective-mass command line option --band-filter --emax --emin --extrema-detect-tol --fit-label --intensity-threshold --manual-extrema --mpl-style-file --nocc --npoints --out-file --plot --plot-fit --spin -m -o easyunfold-unfold-plot command line option --atoms --atoms-idx --cmap --dos --dos-atoms --dos-elements --dos-label --dos-orbitals --dpi --emax --emin --eref --gaussian --height --intensity --legend-cutoff --mpl-style-file --no-symm-average --no-total --npoints --orbitals --out-file --poscar --procar --scale --show --sigma --title --total-only --vscale --width --zero-line -m -o

easyunfold-unfold-plot-projections command line option --atoms --atoms-idx --cmap --colours --colourspace --combined --dos --dos-atoms --dos-elements --dos-label --dos-orbitals --dpi --emax --emin --eref --gaussian --height --intensity --legend-cutoff --mpl-style-file --no-combined --no-symm-average --no-total --npoints --orbitals --out-file --poscar --procar --scale --show --sigma --title --total-only --vscale --width --zero-line -m -o easyunfold.cli module easyunfold.effective_mass module easyunfold.plotting module easyunfold.procar module easyunfold.unfold module easyunfold.utils module easyunfold.vasp_constant module easyunfold.wavecar module easyunfold.wavefun module EDEPS (in module easyunfold.vasp_constant) EffectiveMass (class in easyunfold.effective_mass) eV_to_hartree (in module easyunfold.effective_mass) EVTOJ (in module easyunfold.vasp_constant) EVTOKCAL (in module easyunfold.vasp_constant) expand_K_by_symmetry() (in module easyunfold.unfold) expand_pc_kpoints() (easyunfold.unfold.UnfoldKSet method)

F

FELECT (in module easyunfold.vasp_constant) find_K_from_k() (in module easyunfold.unfold) find_K_index() (easyunfold.unfold.Unfold method) find_unique() (in module easyunfold.utils) fit_effective_mass() (in module easyunfold.effective_mass)

fitted_band() (in module easyunfold.effective_mass) from_atoms() (easyunfold.unfold.UnfoldKSet class method) from_dict() (easyunfold.procar.Procar class method) from_file() (easyunfold.unfold.UnfoldKSet class method) (easyunfold.wavefun.CastepWaveFunction class method)

G

GaussianSmearing() (in module easyunfold.unfold) generate() (in module easyunfold.cli) generate_sc_kpoints() (easyunfold.unfold.UnfoldKSet method) get_band_coeffs() (easyunfold.wavefun.CastepWaveFunction method) (easyunfold.wavefun.VaspWaveFunction method) (easyunfold.wavefun.WaveFunction method) get_band_extrema() (easyunfold.effective_mass.EffectiveMass method) get_band_weight_sets() (easyunfold.unfold.UnfoldKSet method) get_combined_kpoint_labels() (easyunfold.unfold.UnfoldKSet method) get_effective_masses() (easyunfold.effective_mass.EffectiveMass method)

get_gvectors() (easyunfold.wavecar.Wavecar method) (easyunfold.wavefun.CastepWaveFunction method) (easyunfold.wavefun.VaspWaveFunction method) (easyunfold.wavefun.WaveFunction method) get_kpoint_distances() (easyunfold.unfold.UnfoldKSet method) get_ovlap_G() (easyunfold.unfold.Unfold method) get_projection() (easyunfold.procar.Procar method) get_spectral_function() (easyunfold.unfold.UnfoldKSet method) get_spectral_weights() (easyunfold.unfold.UnfoldKSet method) get_symmetry_dataset() (in module easyunfold.unfold) get_vbm_cbm() (easyunfold.unfold.Unfold method)

H

has_averaged_spectral_weights (easyunfold.unfold.UnfoldKSet property)

HSQDTM (in module easyunfold.vasp_constant)

I

interpolate_colors() (in module easyunfold.plotting) is_calculated (easyunfold.unfold.UnfoldKSet property)

is_gamma() (easyunfold.wavecar.Wavecar method) is_soc() (easyunfold.wavecar.Wavecar method)

K

KPOINTS easyunfold-generate command line option kpoints (easyunfold.effective_mass.EffectiveMass property) (easyunfold.wavefun.CastepWaveFunction property) (easyunfold.wavefun.VaspWaveFunction property) (easyunfold.wavefun.WaveFunction property)

kpoints_equal() (in module easyunfold.utils) kpoints_labels (easyunfold.effective_mass.EffectiveMass property)

L

load_procars() (easyunfold.unfold.UnfoldKSet method) locate_kpoint_segment() (in module easyunfold.effective_mass)

locate_rec() (easyunfold.wavecar.Wavecar method) LorentzSmearing() (in module easyunfold.unfold)

M

MAGMOMTOENERGY (in module easyunfold.vasp_constant) make_kpath() (in module easyunfold.unfold) matrix_from_string() (in module easyunfold.cli) mesh_size (easyunfold.wavefun.CastepWaveFunction property) (easyunfold.wavefun.VaspWaveFunction property) (easyunfold.wavefun.WaveFunction property) module easyunfold easyunfold.cli easyunfold.effective_mass easyunfold.plotting easyunfold.procar easyunfold.unfold easyunfold.utils easyunfold.vasp_constant easyunfold.wavecar easyunfold.wavefun

MOMTOMOM (in module easyunfold.vasp_constant)

N

nbands (easyunfold.wavefun.WaveFunction property) nkpts (easyunfold.wavefun.WaveFunction property) nkpts_expand (easyunfold.unfold.UnfoldKSet property) nkpts_orig (easyunfold.unfold.UnfoldKSet property) normalise_projs() (easyunfold.procar.Procar method)

nspins (easyunfold.wavefun.CastepWaveFunction property) (easyunfold.wavefun.VaspWaveFunction property) (easyunfold.wavefun.WaveFunction property) nsymm_expand (easyunfold.unfold.UnfoldKSet property) nsymm_orig (easyunfold.unfold.UnfoldKSet property)

O

occupancies (easyunfold.wavefun.CastepWaveFunction property) (easyunfold.wavefun.VaspWaveFunction property) (easyunfold.wavefun.WaveFunction property)

P

parse_atoms() (in module easyunfold.unfold) parse_atoms_idx() (in module easyunfold.unfold) PC_FILE easyunfold-generate command line option PI (in module easyunfold.vasp_constant) plot_dos() (easyunfold.plotting.UnfoldPlotter static method) plot_effective_mass() (easyunfold.plotting.UnfoldPlotter method) plot_effective_mass_fit() (easyunfold.plotting.UnfoldPlotter static method) plot_projected() (easyunfold.plotting.UnfoldPlotter method)

plot_spectral_function() (easyunfold.plotting.UnfoldPlotter method) plot_spectral_weights() (easyunfold.plotting.UnfoldPlotter method) points_with_tol() (in module easyunfold.effective_mass) print_symmetry_data() (in module easyunfold.cli) Procar (class in easyunfold.procar) procar (easyunfold.unfold.UnfoldKSet property) procar_kmaps (easyunfold.unfold.UnfoldKSet property) process_dos() (in module easyunfold.cli) process_projection_options() (in module easyunfold.unfold)

R

RE_COMMENT (in module easyunfold.utils) read() (easyunfold.procar.Procar method) read_band_coeffs() (easyunfold.wavecar.Wavecar method) read_bands() (easyunfold.wavecar.Wavecar method) read_kpoints() (in module easyunfold.utils) read_kpoints_castep() (in module easyunfold.utils)

read_kpoints_line_vasp() (in module easyunfold.utils) read_kpoints_vasp() (in module easyunfold.utils) read_poscar_contcar_if_present() (in module easyunfold.unfold) read_wf_header() (easyunfold.wavecar.Wavecar method) reduce_kpoints() (in module easyunfold.utils) rotate_kpt() (in module easyunfold.unfold) RYTOEV (in module easyunfold.vasp_constant)

S

SC_FILE easyunfold-generate command line option set_nocc() (easyunfold.effective_mass.EffectiveMass method) set_wf_prec() (easyunfold.wavecar.Wavecar method) spectral_function() (easyunfold.unfold.Unfold method)

spectral_function_from_weight_sets() (in module easyunfold.unfold) spectral_weight() (easyunfold.unfold.Unfold method) spectral_weight_k() (easyunfold.unfold.Unfold method) spectral_weight_multiple_source() (in module easyunfold.unfold) SUPPORTED_DFT_CODES (in module easyunfold.cli)

T

TMP_DATA (in module easyunfold.effective_mass)

TPI (in module easyunfold.vasp_constant)

U

Unfold (class in easyunfold.unfold) unfold() (in module easyunfold.cli) unfold_calculate() (in module easyunfold.cli) unfold_effective_mass() (in module easyunfold.cli)

unfold_plot() (in module easyunfold.cli) unfold_plot_projections() (in module easyunfold.cli) unfold_status() (in module easyunfold.cli) UnfoldKSet (class in easyunfold.unfold) UnfoldPlotter (class in easyunfold.plotting)

V

VaspWaveFunction (class in easyunfold.wavefun)

W

Wavecar (class in easyunfold.wavecar) WAVEFUNC easyunfold-unfold-calculate command line option WaveFunction (class in easyunfold.wavefun) wrap_kpoints() (in module easyunfold.utils)

write_kpoints() (in module easyunfold.utils) write_kpoints_castep() (in module easyunfold.utils) write_kpoints_vasp() (in module easyunfold.utils) write_pc_kpoints() (easyunfold.unfold.UnfoldKSet method) write_sc_kpoints() (easyunfold.unfold.UnfoldKSet method)