[Wien] save_lapw and optimize script

[Przemyslaw Piekarz]

On 15.12.2014 13:40, Fecher, Gerhard wrote:
> addendum:
> It appears only for
>    -o -f
> but not for
>    -f -o
> reason is that save_lapw uses aleways "set new" together with -f (and also -s, -d) 
> new is already set before the commandline switches are analysed,
> is there a reason that those switches need new but cannot run with old ?
> easiest workarround is to remove the "set new" for     "case -[F|f] ", etc..
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, Gerhard [fecher at uni-mainz.de]
> Gesendet: Montag, 15. Dezember 2014 12:32
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] save_lapw and optimize script
>
> To whom it concerns,
> I was just doing a volume optimization
>     when I use the -o switch only the clm, scf, and struct files are saved
> but
>     when I use the -o and -f switches, all input files are also saved (behaves like the new version) is this wanted ?
>     I guess not, because in volume or other optimizations all those saved files are the same
>
> For me it seems more practical when the template would suggest save_lapw -o -f ${i}  instead of  save_lapw -f ${i}_default
> otherwise one needs to change all names of the cases in the loop
>       from case_vol___0.0 to case_vol___0.0_default, etc.
> if one likes to continue with different parameters and the preconverged clm's
> (-o is just to prevent that too many identical files are produced that are not needed)
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
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