EXTERNAL_DENSITY

[Sergey Chulkov]

Dear Stas,

this patch on github 
<https://github.com/mattatlincoln/cp2k/commit/e832e6ad70a67d62ad7cf89871187c147733f9aa> 
should fix the problem. I suspect, however, that the current implementation 
of the ZMP method has not been well tested so far.

Best wishes,
Sergey


On Tuesday, March 15, 2016 at 10:29:58 PM UTC, stas wrote:
>
> Dear CP2k team,
>
> I was checking on various CDFT schemes available in CP2k source 
> (BECKE_RESTRAINT, DDAPC_RESTRAINT etc.) it worked just fine, but didn't 
> really fit all my needs. I've decided to look into EXTERNAL_DENSITY control 
> and ZMP constrains. I've tried "this and that", but alas it did work at 
> all. The "rho not associated" error appears all the time, while the 
> EXTERNAL_DENSITY block is in a job-script.
>
> Thus, I'm not sending a minimal example as it is fairly trivial. Simply 
> add to any QS/DFT script the following lines:
>
> &EXTERNAL_DENSITY
> &END
>
> and outcome will be always the same:
>
>
>
> *******************************************************************************
> * ___ *
> * / \ *
> * [ABORT] *
> * \___/ rho not associated *
> * | *
> * O/| *
> * /| | *
> * / \ qs_rho_methods.F:149 *
>
>
> *******************************************************************************
>
> Are there any special tricks or fixes one should know before trying this 
> method?
>
> Thank you, Stas
>
> -- 
> * ,;;;,*
> *[0.0]*
> */)__)*
> -"--"-----------------------------------------------
> *Dr. Stas M. Avdoshenko* 
> *IFW Dresden, IFF*
> *www*: HOME <http://users.ices.utexas.edu/~stas/>
> -------------------------------------------------------
> *ResearchID: RID <http://www.researcherid.com/rid/G-2578-2010>*
> *Research G: RG 
> <https://www.researchgate.net/profile/Stanislav_Avdoshenko/>*
> -------------------------------------------------------
>
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