• Gustav Bihlmayer's avatar
    Update mapatom.F90, hsmt_extra.F90 and vec_for_lo.f90 to ensure a complex matrix setup · 5bf8da4d
    Gustav Bihlmayer authored
    with invsatom=0 etc. in case of LDA+U and SOC. Furthermore the i_u counter was reset
    for more that one atom per type in hsmt_extra.F90. l_lo1 and some fix spin-spiral + LO
    in pathological cases introduces in vec_for_lo.f90. The "scalar relativistic" energy
    parameter calculation for LO's was introduced in lodpot.f90. This will change the
    total energy in some test cases.
v_mmp.F90 7.89 KB