EXTERNAL_DENSITY

[stas]

Thank you, Sergey.

On Wednesday, March 16, 2016 at 10:49:17 AM UTC+1, Sergey Chulkov wrote:
>
> 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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