triqs_dft_tools.converters.wien2k.Wien2kConverter

class triqs_dft_tools.converters.wien2k.Wien2kConverter(filename, hdf_filename=None, dft_subgrp='dft_input', symmcorr_subgrp='dft_symmcorr_input', parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input', bands_subgrp='dft_bands_input', misc_subgrp='dft_misc_input', transp_subgrp='dft_transp_input', repacking=False)

Conversion from Wien2k output to an hdf5 file that can be used as input for the SumkDFT class.

Methods

__init__(filename[, hdf_filename, ...])	Initialise the class.
convert_bands_input()	Reads the appropriate files and stores the data for the bands_subgrp in the hdf5 archive.
convert_dft_input()	Reads the appropriate files and stores the data for the
convert_misc_input()	Reads additional information on:
convert_parproj_input()	Reads the appropriate files and stores the data for the
convert_symmetry_input(orbits, symm_file, ...)	Reads and stores symmetrisation data from symm_file, which can be is case.sympar or case.symqmc.
convert_transport_input()	Reads the necessary information for transport calculations on:
det_shell_equivalence(corr_shells)	Determine the equivalence of correlated shells.
read_fortran_file(filename, to_replace)	Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
repack()	Calls the h5repack routine in order to reduce the file size of the hdf5 archive.