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    • Frank Freimuth's avatar
      Update fleur_init.F90 : CAll wann_read_inp already in fleur_init. Advantages: · b28d24cf
      Frank Freimuth authored
      1) Wannier users sometimes have special needs, e.g., the eig66 functionality. While new fleur-input-file-concepts are being developed some of these special needs might be ignored. It is then very convenient to modify the input-variable by wann_read_inp. For example wann_read_inp can be used to set eig66 (if the main input file does not
      serve this purpose), or one can adapt the number of states that are supposed to be computed automatically by
      comparing with the wannier-requirements computed in wann_read_inp (Previously the number of states had to be
      adjusted by hands)...
      2) It seems logical to read all basic input files in fleur_init, because otherwise one might run into a stop
      due to wrong basic input after eigenvectors have been computed. Therefore, it makes sense to read all basic input
      at the beginning and check the consistency of the input at the beginning, rather than running into a stop caused
      by inconsistent input files after e.g. one hour of calculations....
      3) We are now able to remove the calls to wann_read_inp in all other wannier subroutines.
      b28d24cf
    • Frank Freimuth's avatar
      Update fleur_init.F90: CAll wann_read_inp already in fleur_init. Advantages: · 90f51947
      Frank Freimuth authored
      1) Wannier users sometimes have special needs, e.g., the eig66 functionality. While new fleur-input-file-concepts are being developed some of these special needs might be ignored. It is then very convenient to modify the input-variable by wann_read_inp. For example wann_read_inp can be used to set eig66 (if the main input file does not
      serve this purpose), or one can adapt the number of states that are supposed to be computed automatically by
      comparing with the wannier-requirements computed in wann_read_inp (Previously the number of states had to be
      adjusted by hands)...
      2) It seems logical to read all basic input files in fleur_init, because otherwise one might run into a stop
      due to wrong basic input after eigenvectors have been computed. Therefore, it makes sense to read all basic input
      at the beginning and check the consistency of the input at the beginning, rather than running into a stop caused
      by inconsistent input files after e.g. one hour of calculations....
      3) We are now able to remove the calls to wann_read_inp in all other wannier subroutines.
      90f51947