• Gregor Michalicek's avatar
    Fixed bug in setup of HDLOs in r_inpXML · 2b763377
    Gregor Michalicek authored
    r_inpXML included a call to setlomap. This subroutine has the side effect
    to reinitialize ulo_der to a value according to the definition in the old
    inp file. I removed the call to setlomap and included the missing other
    initializations directly in r_inpXML.
    Note that there is still a bug in the LO setup iff multiple LOs with same
    l quantum numbers are defined for the same species. Fleur has the rquirement
    that the LOs are ordered with respect to the l quantum numbers. This ordering
    is not yet performed in r_inpXML.
r_inpXML.F90 89.1 KB