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<div>- python package: https://github.com/danieleongari/cp2k_wfntools Hope this helps! Daniele <div><div dir="auto">Il giorno martedì 19 settembre 2023 alle 16:31:54 UTC+2 Leili Rassouli ha scritto: </div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 <div><div dir="auto">On Thursday, October 4, 2018 at 9:11:39 AM UTC-4 Daniele Ongari wrote: </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! In the meanwhile I'm working on a script that reads the WFN and hopefully can combine the coefficient from different fragments. Daniele</div><div dir="ltr"> 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, I once wrote a parser for the molecular orbital coefficients in Python: <a href="https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520" rel="nofollow" target="_blank">https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520</a> 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, >> <a href="https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A" rel="nofollow" target="_blank">https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A</a> [1], but it >> end up saying that RestartTools is not compatible with the newer >> versions of CP2K. >> >> Thanks > > -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send > an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. > Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/optout</a>. > > > Links: > ------ > [1] <a href="https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A" rel="nofollow" target="_blank">https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A</a> </blockquote></div></blockquote></div></blockquote></div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0e49e520-742d-4c42-a645-5b77630c31c7n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/0e49e520-742d-4c42-a645-5b77630c31c7n%40googlegroups.com</a>.