[CP2K:10749] Read the coefficients for the wave function from WFN files, and combine them
Matt W
mattwa... at gmail.com
Wed Sep 19 16:40:10 UTC 2018
The MOLDEN
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/MOS_MOLDEN.html>
output may well be the way to go. It needs a few updates to work in
generally, however.
I have also had a request to support the wfx format
http://aim.tkgristmill.com/wfxformat.html
which requires very similar information to the molden output and can be
used to add in core charges for Bader charge analysis etc. I will try and
get it worked on in the near future.
Matt
On Wednesday, September 19, 2018 at 2:53:50 PM UTC+1, jgh wrote:
>
> Hi
>
> 1) maybe using the MOLDEN output option is the way to go?
> 2) this is usually not worth the trouble, but I don't know
> your specific case. I think no such tool exists.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie C FAX : ++41 44 635 6838
> Universität Zürich E-mail: hut... at chem.uzh.ch
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----
> To: "cp2k" <cp... at googlegroups.com <javascript:>>
> From: "Daniele Ongari"
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 09/19/2018 12:21PM
> Subject: [CP2K:10749] Read the coefficients for the wave function from WFN
> files, and combine them
>
> 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, but it end up
> saying that RestartTools is not compatible with the newer versions of CP2K.
>
> Thanks
>
>
>
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