[CP2K-user] [CP2K:19262] Re: Read the coefficients for the wave function from WFN files, and combine them

[Leili Rassouli]

Dear Daniele,
Thanks for sharing your repositories with me.
Best,
Lili

On Tue, Sep 19, 2023, 10:46 AM cp2k <daniele.ongari at gmail.com> wrote:

> Hi Leili,
>
> it has been a while since I'm not working on it.
>
> You can check these 2 repositories of mine:
> - experimenting: https://github.com/danieleongari/cp2k_wfncombine
> - python package: https://github.com/danieleongari/cp2k_wfntools
>
> Hope this helps!
>
> Daniele
>
> Il giorno martedì 19 settembre 2023 alle 16:31:54 UTC+2 Leili Rassouli ha
> scritto:
>
> Hi Daniele,
>
> I'm encountering a similar issue, and I'm interested in reading a binary
> .wfn file, making some changes, and then restarting the calculation with a
> newly created .wfn file. I was wondering if you have found a way or have a
> script for this task. Any insights on creating a new .wfn for restarting
> calculations would be greatly appreciated.
>
> Best regards,
> Lili
>
> On Thursday, October 4, 2018 at 9:11:39 AM UTC-4 Daniele Ongari wrote:
>
> 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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> > Links:
> > ------
> > [1] https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A
>
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