[CP2K-user] [CP2K:21087] Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?

[Alexander Davis]

Hi,

I have been calculating self-consistent Hirshfeld charges using my own 
post-processing script, but I am thinking of switching to the CP2K 
implementation. However, there are two questions I would need answered.

One question is how it handles a well-known issue with this method, which 
is that it obtains the shape function from the electron densities of free 
ions, but sometimes these ions don't really exist. This is why my 
implementation is unsatisfactory: I have references for N- and N2-, but the 
electrons are not really attached, so the reference densities are too wide. 
Every self-consistent Hirshfeld implementation as to handle this somehow, I 
would like to know how CP2K handled it. The documentation says "This scales 
only the full shape function, not the added charge as in the original 
scheme", which is suggestive of a solution, but where can I read more about 
it? If the details are in one of the publications, I missed it.

My second question is whether I save the reference atoms as cube files, or 
even better, the actual weight function used for integration (which is 
a(r)/(a(r)+b(r)), where a and b are the reference atom densities). It's a 
quirk of my application, I need precisely the weight function that was used 
to calculate the charges.

Thanks,
Alex

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