[Wien] Segmentation fault in f7splt (lapw2)

[Peter Blaha]

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.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671