[CP2K-user] Faster way of obtaining cube files from rtpwfn/wfn files?

Dan_M danielm... at gmail.com
Thu Apr 1 12:20:49 UTC 2021

Dear all,

I keep an insane amount of .rtpwfn files (and the corresponding .restart 
files) I obtained from lots of Ehrenfest MD simulations. Now I want to 
obtain the corresponding .cube files with the electronic density, which on 
runtime I did not do due to hard disk shortage and to alleviate I/O during 
the run.

But I am realizing now that apparently there is no straightforward/cheap 
way of doing it, other than doing many single calculations restarting from 
each point and requesting the cube file doing 1 EMD step (since apparently 
I can not request 0 steps to get the cube at the very initial step). This 
is not a problem in itself as I don't care getting the cube with a '1 step 
offset' over the original files, but since I have lots of them, this seems 
a very unefficient way of doing it since "all I want" is to compute the 
electronic density from the MO coefficients, collocate it in real space and 
dump to a file. Initially I thought that I could write some external tool 
by extracting the needed subroutines from cp2k, but that may end up being 
too complicated.

So: anyone knows any way of doing this in a fast and efficient way? Maybe 
there is some not very complicated way of tweaking the REFTRAJ module so 
that it will read the frames and stored wfns and dump the cube files?

Thanks a lot in advance,
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