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
Reads the input files, and stores the data in the HDFfile
convert_misc_input(bandwin_file, ...)Reads input for the band window from bandwin_file, which is case.oubwin,
convert_symmetry_input(ctrl_head, orbits, ...)Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc.
det_shell_equivalence(corr_shells)Determine the equivalence of correlated shells.
read_data(fh)Generator for reading plain data.
read_fortran_file(filename, to_replace)Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
read_header_and_data(filename)Opens a file and returns a JSON-header and the generator for the plain data.
repack()Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
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. |