triqs_dft_tools.converters.vasp.VaspConverter
- class triqs_dft_tools.converters.vasp.VaspConverter(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')[source]
Conversion from VASP output to an hdf5 file that can be used as input for the SumkDFT class.
Methods
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Init of the class. |
Reads the input files, and stores the data in the HDFfile |
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Reads input for the band window from bandwin_file, which is case.oubwin, |
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Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc. |
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Determine the equivalence of correlated shells. |
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Generator for reading plain data. |
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Returns a generator that yields all numbers in the Fortran file as float, with possible replacements. |
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Opens a file and returns a JSON-header and the generator for the plain data. |
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Calls the h5repack routine in order to reduce the file size of the hdf5 archive. |