At present it could be commented out.
However, it is planned to calculate the density matrix (for -orb) in
lapw2 instead of an extra lapwdm call and at that stage one would need
this subroutine.
Am 08.10.2013 11:45, schrieb Pavel Ondračka:
Peter Blaha píše v Út 08. 10. 2013 v 10:45 +0200:
You are right.
Anyway, a quick fix should be to add a line
ipip=max(ilo(3),1)
However, in comparison to p3splt and d5splt.f I can see that there are
cross-terms with local orbitals missing in most of these equations, so
I'd very much doubt that these numbers are correct when you have f-los.
In any case, the fsplit is not really used for anything (except when you
use ISPLIT=15, which should not be done and the qtl program is a much
better alternative.
So I'm still not quite sure if I get it.
The ipip=max(ilo(3),1) ipip fix is quite straightforward, however I
still don't quite understand why the F7SPLT is being called every time?
So should line
csplit.f:76 ! IF(L.EQ.3 .and. isplit(jatom).eq.15) &
contain the exclamation mark? According to your argumentation I judge
that this is another bug? Because right now the "isplit(jatom).eq.15"
check is commented out and F7SPLT call is guarded just by "IF(L.EQ.3)"
check (csplit.f:77), hence F7SPLT is called independently of ISPLIT
value.
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Inst.Materials Chemistry
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