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  • Manuel Dias's avatar
    a4e54955
    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
    History
    Bug fix: handling atom-dependent fixed angles in KKRhost
    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