[CP2K-user] [CP2K:10782] Re: Read the coefficients for the wave function from WFN files, and combine them

[Daniele Ongari]

Thanks I will try it!
In the meanwhile I'm working on a script that reads the WFN and hopefully 
can combine the coefficient from different fragments.

Daniele

Il giorno martedì 2 ottobre 2018 10:18:32 UTC+2, Ole Schütt ha scritto:
>
> Hi Daniele, 
>
> I once wrote a parser for the molecular orbital coefficients in Python: 
>
>     
> https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520 
>
> You can obtain the MO file like this: 
>
>    &DFT 
>      &PRINT 
>        &MO ON 
>          EIGVECS 
>          CARTESIAN 
>          FILENAME cartesian-mos 
>          &EACH 
>            QS_SCF 0 
>          &END EACH 
>        &END MO 
>      &END PRINT 
>    &END DFT 
>
>
> -Ole 
>
>
> On 2018-09-27 10:09, Daniele Ongari wrote: 
> > 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 [1], but it 
> >> end up saying that RestartTools is not compatible with the newer 
> >> versions of CP2K. 
> >> 
> >> Thanks 
> > 
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