I am wondering whether this is due to line 177 in pdos3g?
LocalToGlobalOrb is called with iband =1:nuo*2, however, that is the band index, not the orbital index. I.e. should probably be something like:
LocalToGlobalOrb((iband+1) / 2, ...,...,ibandg) ibandg = (ibandg-1)*2 + mod(iband, 2)
Just a guess?
I am wondering whether this is due to line 177 in pdos3g?
LocalToGlobalOrb is called with iband =1:nuo*2, however, that is the band index, not the orbital index.
I.e. should probably be something like:
LocalToGlobalOr b((iband+ 1) / 2, ...,...,ibandg)
ibandg = (ibandg-1)*2 + mod(iband, 2)
Just a guess?