1. 18 Sep, 2019 9 commits
  2. 17 Sep, 2019 15 commits
  3. 16 Sep, 2019 16 commits
    • Frank Freimuth's avatar
      Update wann_socmat.F · 9ca630e3
      Frank Freimuth authored
      9ca630e3
    • Frank Freimuth's avatar
      Update wann_socmat.F · b83277cf
      Frank Freimuth authored
      b83277cf
    • Frank Freimuth's avatar
      Update wann_uHu.F · ea8fd320
      Frank Freimuth authored
      ea8fd320
    • Frank Freimuth's avatar
      Update wann_updown.F · b7a59e7d
      Frank Freimuth authored
      b7a59e7d
    • Frank Freimuth's avatar
    • Frank Freimuth's avatar
      Update wann_uHu_dmi.F : CAll wann_read_inp already in fleur_init. Advantages: · 801efe3f
      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.
      801efe3f
    • Frank Freimuth's avatar
      Update wann_uHu.F : CAll wann_read_inp already in fleur_init. Advantages: · 5af42b72
      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.
      5af42b72
    • Frank Freimuth's avatar
      Update wann_read_inp.f90: CAll wann_read_inp already in fleur_init. Advantages: · cdaac6e6
      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.
      cdaac6e6
    • 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 wann_read_inp.f90: CAll wann_read_inp already in fleur_init. Advantages: · 5b7ab32b
      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.
      5b7ab32b
    • 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
    • Frank Freimuth's avatar
      Update wannier.F90: CAll wann_read_inp already in fleur_init. Advantages: · 3ff213d5
      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.
      3ff213d5
    • Frank Freimuth's avatar
      Update wann_updown.F: CAll wann_read_inp already in fleur_init. Advantages: · bf55b455
      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.
      bf55b455
    • Frank Freimuth's avatar
      Update wann_optional.f90: Call wann_read_inp already in fleur_init. Advantages: · 3fdbe50f
      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.
      3fdbe50f
    • Frank Freimuth's avatar
      Update wannier.F90 · b36eca0f
      Frank Freimuth authored
      b36eca0f
    • Frank Freimuth's avatar
      Update fleur_init.F90: Call wann_read_inp now in fleur_init. This has several advantages: · 543404ef
      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.
      543404ef