[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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