[CP2K-user] [CP2K:14449] Re: Generate "Radius of gyration" from CP2K output files

[HB H]

Dear  Vladimir,

I will be appreciated if you could kindly share the code with me, because
the "gyration radius" has troubled me quite a lot recently.

Also please let me know if there is any copyright protection of the code,
or should I make any citation when I use the code.

Meanwhile, Multiwfn cannot read CP2K generated .wfn files.

Thanks again, have a nice day!
Haibei

Vladimir Rybkin <rybk... at gmail.com> 于2020年12月29日周二 下午9:35写道：

> Dear Haibei,
>
> this can't be done using ouputs, but it can be done using spin density
> cubes. I was using the locally-modified version of cubecruncher, which I
> could share. However, care must be taken since under periodic boundary
> conditions gyration radius is strictly speaking not defined: the trick is
> to center the spin density in the middle of the cell (also can be done by
> cubecruncher) and treat it as non-periodic.
>
> Actually, CP2K generates .wfn files, although I am not sure whether they
> are of the format needed for Multiwfn (probably not).
>
> Yours sincerely,
>
> Vladimir
>
> воскресенье, 27 декабря 2020 г. в 09:05:00 UTC+1, ha... at gmail.com:
>
>> Hi everyone,
>>
>> I have a technical issue regarding with generating the "Radius of
>> gyration" of the spin density from maybe cube files of cp2k.
>>
>> The "Radius of gyration" of one electron basically indicates how much
>> this electron is spreading its density in the e.g. cystall. In fact, there
>> are a lot of cp2k related studies mentioned such information, yet I just
>> donot know where to find and how to calculate it from cp2k output files.
>>
>> I konw "Multiwfn software" can do this but it needs files that
>> contain Gaussian type functions (GTFs) in the cube files.
>>
>> So my question is do I have to write a code, or is there any software can
>> do this for me from any of cp2k output files?
>>
>> Thx in advance,
>> Haibei
>>
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