Index

_

_assign_orbitals() (PDOS_OVERLAP method) _get_mol_orbitals() (PDOS_OVERLAP method) _get_orbital_features() (PDOS_OVERLAP method) _get_orbital_scores() (PDOS_OVERLAP static method)

_get_sum_score() (PDOS_OVERLAP static method) _get_upshift_score() (PDOS_OVERLAP method) _read_coopcar() (OVERLAP_POPULATION method) _read_doscar() (VASP_DOS method) _read_lobster() (VASP_DOS method)

A

adjust_text() (in module pdos_overlap.plotting_tools)

apply_gaussian_filter() (OVERLAP_POPULATION method) (VASP_DOS method)

C

Coordination (class in pdos_overlap.coordination)

G

get_adsorbate_indices() (in module pdos_overlap.pdos_overlap) get_all_lobster_files() (in module pdos_overlap.overlap_population) get_all_VASP_files() (in module pdos_overlap.vasp_dos) get_average_int_pcoop() (OVERLAP_POPULATION method) get_average_pcoop() (OVERLAP_POPULATION method) get_band_center() (in module pdos_overlap.vasp_dos) (VASP_DOS method) get_band_width() (in module pdos_overlap.vasp_dos) (VASP_DOS method) get_bboxes() (in module pdos_overlap.plotting_tools) get_bond_energy() (in module pdos_overlap.vasp_dos) (VASP_DOS method) get_bonded() (Coordination method) get_bonding_states() (in module pdos_overlap.overlap_population) (OVERLAP_POPULATION method) get_center_width() (VASP_DOS method) get_continuous_wasserstein() (in module pdos_overlap.error_metrics) get_coordination_numbers() (Coordination method) get_data_path() (in module pdos_overlap.vasp_dos) get_energies() (OVERLAP_POPULATION method) (VASP_DOS method) get_energy_overlap() (PDOS_OVERLAP method) get_example_data() (in module pdos_overlap.overlap_population) (in module pdos_overlap.vasp_dos)

get_filling() (in module pdos_overlap.vasp_dos) (VASP_DOS method) get_gcn() (Coordination method) get_geometric_data() (in module pdos_overlap.coordination) get_integrated_dos() (VASP_DOS method) get_integrated_pcoop() (OVERLAP_POPULATION method) get_max_error() (in module pdos_overlap.error_metrics) get_midpoint() (in module pdos_overlap.plotting_tools) get_orbital_interaction() (PDOS_OVERLAP method) get_orbital_proximity() (in module pdos_overlap.vasp_dos) (VASP_DOS method) get_orbital_scores() (PDOS_OVERLAP method) get_pair_scores() (PDOS_OVERLAP static method) get_pcoop() (OVERLAP_POPULATION method) get_points_inside_bbox() (in module pdos_overlap.plotting_tools) get_r2() (in module pdos_overlap.error_metrics) get_rmse() (in module pdos_overlap.error_metrics) get_second_moment() (in module pdos_overlap.vasp_dos) (VASP_DOS method) get_site_dos() (VASP_DOS method) get_total_dos() (VASP_DOS method) get_wasserstein_loss() (in module pdos_overlap.error_metrics)

M

module pdos_overlap.error_metrics pdos_overlap.plotting_tools

move_texts() (in module pdos_overlap.plotting_tools)

O

optimally_align_text() (in module pdos_overlap.plotting_tools) optimize_energy_shift() (PDOS_OVERLAP method)

overlap_bbox_and_point() (in module pdos_overlap.plotting_tools) OVERLAP_POPULATION (class in pdos_overlap.overlap_population)

P

PDOS_OVERLAP (class in pdos_overlap.pdos_overlap) pdos_overlap.error_metrics module

pdos_overlap.plotting_tools module plot_energy_overlap() (PDOS_OVERLAP method) plot_projected_density() (PDOS_OVERLAP method)

R

read() (Coordination method) repel_text() (in module pdos_overlap.plotting_tools)

repel_text_from_axes() (in module pdos_overlap.plotting_tools) repel_text_from_points() (in module pdos_overlap.plotting_tools)

S

set_figure_settings() (in module pdos_overlap.plotting_tools)

V

VASP_DOS (class in pdos_overlap.vasp_dos)

W

write_lobsterin() (in module pdos_overlap.overlap_population)