[Wien] possible lapw2 -almd bug in Wien2k 19.1

[Peter Blaha]

I can confirm that this is a bug in the code which happened during 
restructuring.

The fix with putting lmax_to_dmft  into the qdmft module should be ok.

Thank's for finding this.

In addition, also the make file should be modified to put the new 
subroutines having modules into the proper parts. Otherwise errors may 
occur when trying a parallel compilation.

Regards

Am 18.09.2019 um 10:27 schrieb Marcus Ekholm:
> Hi!
> 
> I believe there may be a bug connected to the new version of lapw2 when 
> running in lapw2 -almd mode.
> The variable lmax_to_dmft (hard coded to =3) is not passed from l2main 
> to the new subroutine ALMDPrint. In ALMDPrint, lmax_to_dmft is declared 
> implicitly as an integer. However, since this also assigns its value to 
> 0, ALMDPrint will produce the wrong output in the case.almblm file, 
> which in turn cannot be read by dmftproj.
> 
> I suggest lmax_to_dmft be declared in the qdmft module.
> 
> 
> Best regards,
> Marcus
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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