[Wien] complex calculation

[Peter Blaha]

This is not so easy to fix, because the "complex" property can be set only after the
initialization. However, after batch initialization the user can jump to any place
(usually he is NOT going back to init).

In any case, I made a few small modifications and it will set complex in

SRC_w2web/htdocs/exec/initlapw.pl   (as soon as you click on init and have a case.in1c file)
SRC_w2web/htdocs/exec/rho.pl       (Here it matters if you edit case.in5 or case.in5c)
SRC_w2web/htdocs/util/initso.pl

If you find other places where this is a problem, please let me know.



Gerhard Fecher schrieb:
> Just in case someone is wondering, that complex calculations do not run as expected:
> 
> I realised that the W2WEB Session Info is not changed to complex
> if one uses batch initialisation but only during the step by step initialization.
> 
> Usually this seems not to be an issue as Wien (lapw etc) uses the correct -c option
> for such cases.
> The proplem appears for example if one uses initso from w2web as
> it does not find .in1c but asks to change .in1 if the info is not set to complex.
> 
> I did not find when this appeared the first time, at least it apperas in 9.2 and 10.1
> 
> 
> Ciao
> Gerhard
> 
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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