<div dir="auto"><div>Dear Daniele, </div><div dir="auto">Thanks for sharing your repositories with me.</div><div dir="auto">Best,</div><div dir="auto">Lili<br><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, Sep 19, 2023, 10:46 AM cp2k <<a href="mailto:daniele.ongari@gmail.com">daniele.ongari@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Leili, <br><br>it has been a while since I'm not working on it.<br><br>You can check these 2 repositories of mine: <br>- experimenting: <a href="https://github.com/danieleongari/cp2k_wfncombine" target="_blank" rel="noreferrer">https://github.com/danieleongari/cp2k_wfncombine</a><div>- python package: <a href="https://github.com/danieleongari/cp2k_wfntools" target="_blank" rel="noreferrer">https://github.com/danieleongari/cp2k_wfntools</a><br><br>Hope this helps!<br><br>Daniele <br><br><div><div dir="auto">Il giorno martedì 19 settembre 2023 alle 16:31:54 UTC+2 Leili Rassouli ha scritto:<br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Daniele,<br><br>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.<br><br>Best regards,<br>Lili<br><br><div><div dir="auto">On Thursday, October 4, 2018 at 9:11:39 AM UTC-4 Daniele Ongari wrote:<br></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Thanks I will try it!<br>In the meanwhile I'm working on a script that reads the WFN and hopefully can combine the coefficient from different fragments.<br><br>Daniele</div><div dir="ltr"><br><br>Il giorno martedì 2 ottobre 2018 10:18:32 UTC+2, Ole Schütt ha scritto:<blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Daniele,
<br>
<br>I once wrote a parser for the molecular orbital coefficients in Python:
<br>
<br>
<br><a href="https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520" rel="nofollow noreferrer" target="_blank">https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520</a>
<br>
<br>You can obtain the MO file like this:
<br>
<br> &DFT
<br> &PRINT
<br> &MO ON
<br> EIGVECS
<br> CARTESIAN
<br> FILENAME cartesian-mos
<br> &EACH
<br> QS_SCF 0
<br> &END EACH
<br> &END MO
<br> &END PRINT
<br> &END DFT
<br>
<br>
<br>-Ole
<br>
<br>
<br>On 2018-09-27 10:09, Daniele Ongari wrote:
<br>> Thank you for the hint, but I think something is going weir with the
<br>> conversion: the orbitals look fine if printed in a cube but not on
<br>> molden.
<br>> I will try to understand how the WFN is written and parse it directly
<br>> then. Thanks!
<br>>
<br>> Il giorno mercoledì 19 settembre 2018 12:21:20 UTC+2, Daniele Ongari
<br>> ha scritto:
<br>>
<br>>> Dear CP2K developers,
<br>>> I'm wondering if the binary WFN files generated by CP2K contain the
<br>>> coefficients for the gaussian basis set, so:
<br>>>
<br>>> 1) is there a tool to read the coefficients for the wave function
<br>>> from WFN files? I need it for educational purpose!
<br>>> 2) is it possible to combine the coefficients for weakly interacting
<br>>> fragments, to speed up calculations for interaction energies by
<br>>> using previously converged WFN of isolated fragments?
<br>>> So, I would need to make the WFN readable, understand the
<br>>> formatting, mix the two sets of coefficients, convert the file to a
<br>>> new binary WFN and restart the calculation from this.
<br>>> Is there already such a tool? I'm interested to work on it and
<br>>> possibly automatize the procedure using AiiDA.
<br>>>
<br>>> I found a similar old thread,
<br>>> <a href="https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A" rel="nofollow noreferrer" target="_blank">https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A</a> [1], but it
<br>>> end up saying that RestartTools is not compatible with the newer
<br>>> versions of CP2K.
<br>>>
<br>>> Thanks
<br>>
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