triqs_dft_tools.converters.vasp.VaspConverter.__init__

VaspConverter.__init__(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, proj_or_hk='proj')

Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on.

Parameters:

filenamestring

Base name of DFT files.

hdf_filenamestring, optional

Name of hdf5 archive to be created.

dft_subgrpstring, optional

Name of subgroup storing necessary DFT data.

symmcorr_subgrpstring, optional

Name of subgroup storing correlated-shell symmetry data.

parproj_subgrpstring, optional

Name of subgroup storing partial projector data.

symmpar_subgrpstring, optional

Name of subgroup storing partial-projector symmetry data.

bands_subgrpstring, optional

Name of subgroup storing band data.

misc_subgrpstring, optional

Name of subgroup storing miscellaneous DFT data.

transp_subgrpstring, optional

Name of subgroup storing transport data.

repackingboolean, optional

Does the hdf5 archive need to be repacked to save space?

proj_or_hkstring, optional

Select scheme to convert between KS bands and localized orbitals.