Great, this is perfect, thank you! <div><br /></div><div><br /></div><div>Best regards,</div><div>Jonas Båtnes<br /><div><br /></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">tirsdag 6. mai 2025 kl. 17:59:09 UTC+2 skrev Jürg Hutter:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>the latest versions of CP2K have the possibility to write files in the TREXIO format
<br>(<a href="https://trex-coe.github.io/trexio/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=no&q=https://trex-coe.github.io/trexio/&source=gmail&ust=1746777912842000&usg=AOvVaw01Htw6D9x4UVmdCerNqb4S">https://trex-coe.github.io/trexio/</a>). This file format is supported by many QMC codes.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">jona...@hotmail.com</a> <<a href data-email-masked rel="nofollow">jona...@hotmail.com</a>>
<br>Sent: Tuesday, May 6, 2025 2:58 PM
<br>To: cp2k
<br>Subject: Re: [CP2K:21441] Monte Carlo
<br>
<br>Thank you for such a quick response Thomas!
<br>
<br>Please tell me if it is possible for me to implement/create such a functionality (DMC, VMD and PIMC) in CP2K or if someone has planned to create that functionality?
<br>If not, is it possible/useful to use the output of Kohn-Sham DFT calulations as input in QMCpack that can preform DMC, VMC and PIMC?
<br>
<br>Best regards,
<br>Jonas Båtnes
<br>
<br>tirsdag 6. mai 2025 kl. 09:09:17 UTC+2 skrev Thomas Kühne:
<br>Dear Jonas Barnes,
<br>
<br>variational MC and diffusion MC are not available in CP2K.
<br>The PINT module supports only path-integral MD and
<br>cannot be combined with MC that permits for Metropolis
<br>and Gibbs ensemble MC.
<br>Only the specialized HELIUM code within the PINT section
<br>has a MC step to explicitly include bosonic exchange.
<br>
<br>Best regards,
<br>Thomas Kühne
<br>
<br>Am 05.05.2025 um 11:03 schrieb <a href data-email-masked rel="nofollow">jona...@hotmail.com</a> <<a href data-email-masked rel="nofollow">jona...@hotmail.com</a>>:
<br>
<br>Hi!
<br>
<br>I was wondering if anyone have experience with Path Integral Monte Carlo, Variational Monte Carlo or Diffusion Monte Carlo in CP2K?
<br>
<br>From the PINT module it seems that the Gibbs ensemble Monte Carlo is supported, but more information can not be found.
<br>
<br>Will be happy for all help I can get!
<br>
<br>Best regards,
<br>Jonas Båtnes
<br>
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