spinWannier.wannier_quality_utils

Utility functions for the wannier_quality method of the spinWannier.WannierTBmodel.WannierTBmodel class.

Functions

compare_eigs_bandstructure_at_exact_kpts(...)	Compare the DFT and Wannierized band structures at the exact k-points.
duplicate_kpoints_for_home_made(data, NK)	Duplicate also the last k-point (in dictionary the keys are unique, so actually the data in the dictionaries where keys are k-points contain only one of each k-point, so if k-path starts and ends with the same k-point, only the first one is recorded.
get_NKpoints([OUTCAR])	Return number of kpoints from bands calculation from OUTCAR.
get_band_at_kpoint_from_EIGENVAL([...])	Get the energy of the target_band at the target_kpoint from the EIGENVAL file.
get_fermi([path])	Extract Fermi energy from the DOSCAR file.
get_fermi_corrected_by_matching_bands([...])	Get the Fermi energy from the self-consistent calculation and correct it so that the band at the target_kpoint and target_band is at the same energy in the non-self-consistent calculation.
get_frozen_window_min_max([wannier90winfile])	Get the frozen window min and max from the wannier90.win file.
integrate_error(error_by_energy[, E_min, E_max])	Integrate the error in 'f_name_in' in the energy range [E_min, E_max] included.
parse_eigenval_file(fin[, spin])	Parse the EIGENVAL file and return the kpoints, bands, number of kpoints, and number of bands.
plot_err_vs_bands(kpoints, kpath, ...[, ...])	Output a figure with RMSE_E, RMSE_Sx, RMSE_Sy, and RMSE_Sz-projected band structure.
plot_err_vs_energy(error_by_energy, Ef[, ...])	Plot the error vs.
vasp_calc_collinear([EIGENVAL_path])	Get the N_eig from the EIGENVAL file.