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  8. Nov 03, 2020
    • Philipp Rüssmann's avatar
      Rename set_cheby_nosoc -> decouple_spins_cheby · 1f7d9f5f
      Philipp Rüssmann authored
      Now:
      - <set_cheby_nosoc>= T sets SOCSCL=0 but uses coupled spin channels (e.g. for noncollinear calculations without SOC)
      - <decouple_spins_cheby>= T assumes that spin channels can be decoupled (collinear, without SOC)
      1f7d9f5f
  9. Oct 30, 2020
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  14. Oct 08, 2020
  15. Oct 07, 2020
    • Manuel Dias's avatar
      Bug fix: handling atom-dependent fixed angles in KKRhost · a4e54955
      Manuel Dias authored
      Changes involving read_angles:
      -- wunfiles: sets theta, phi and fixdir in t_params, new override with fix_nonco_angles, broadcasts values
      -- main1a, main1b, main1c, writekkrflex: replaced call to read_angles with assignment from t_params
      
      Changes involving fix_nonco_angles:
      -- wunfiles: used to override fixdir
      -- rhovalnew: now uses fixdir to decide if the local frame has to be corrected, new angles always computed
      -- main1c: decides on nonco_angle_out.dat, now always write information on new angles
      a4e54955
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