[CP2K-user] Read the coefficients for the wave function from WFN files, and combine them

[Daniele Ongari]

[image: Screenshot from 2018-09-27 10-05-04.png]
Thank you for the hint, but I think something is going weir with the 
conversion: the orbitals look fine if printed in a cube but not on molden.
I will try to understand how the WFN is written and parse it directly then. 
Thanks!






Il giorno mercoledì 19 settembre 2018 12:21:20 UTC+2, Daniele Ongari ha 
scritto:
>
> 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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