Read the coefficients for the wave function from WFN files, and combine them

Daniele Ongari daniele... at gmail.com
Wed Sep 19 12:21:19 CEST 2018


Dear CP2K developers, 
I'm wondering if the binary WFN files generated by CP2K contain the 
coefficients for the gaussian basis set, so:

1) is there a tool to read the coefficients for the wave function from WFN 
files? I need it for educational purpose!
2) is it possible to combine the coefficients for weakly interacting 
fragments, to speed up calculations for interaction energies by using 
previously converged WFN of isolated fragments?
So, I would need to make the WFN readable, understand the formatting, mix 
the two sets of coefficients, convert the file to a new binary WFN and 
restart the calculation from this.
Is there already such a tool? I'm interested to work on it and possibly 
automatize the procedure using AiiDA. 

I found a similar old 
thread, https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A, but it 
end up saying that RestartTools is not compatible with the newer versions 
of CP2K.

Thanks


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