[CP2K-user] [CP2K:19662] ab initio multiple spawning

[Jürg Hutter]

Hi

there is a CP2K NewtonX interface in the latest version.
Interfacing to other non-adiabatic dynamics codes would need
programming.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of scott... at gmail.com <scottkit85 at gmail.com>
Sent: Thursday, December 14, 2023 4:27 PM
To: cp2k
Subject: [CP2K:19661] ab initio multiple spawning

Dear CP2K experts,

Would it be possible to run non-adiabatic molecular dynamics by using latest version of CP2K ?

I wonder whether we can integrate the ab initio multiple spawning algorithm for instance PySpawn during CP2K compilation.

Rgds
Alfred

--
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 cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d1dccac6-6dcc-4343-b3dd-fc59d3e7c836n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/d1dccac6-6dcc-4343-b3dd-fc59d3e7c836n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07593AF5A2692608E3B323799F93A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.