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)[source]
Conversion from Wien2k output to an hdf5 file that can be used as input for the SumkDFT class.
Methods
Reads the appropriate files and stores the data for the bands_subgrp in the hdf5 archive.
Reads the appropriate files and stores the data for the
Reads additional information on:
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.
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.
Methods
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Initialise the class. |
Reads the appropriate files and stores the data for the bands_subgrp in the hdf5 archive. |
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Reads the appropriate files and stores the data for the |
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Reads additional information on: |
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Reads the appropriate files and stores the data for the |
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Reads and stores symmetrisation data from symm_file, which can be is case.sympar or case.symqmc. |
Reads the necessary information for transport calculations on: |
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Determine the equivalence of correlated shells. |
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Returns a generator that yields all numbers in the Fortran file as float, with possible replacements. |
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Calls the h5repack routine in order to reduce the file size of the hdf5 archive. |