[CP2K-user] [CP2K:19262] Re: Read the coefficients for the wave function from WFN files, and combine them

[cp2k]

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
- python package: https://github.com/danieleongari/cp2k_wfntools

Hope this helps!

Daniele 

Il giorno martedì 19 settembre 2023 alle 16:31:54 UTC+2 Leili Rassouli ha 
scritto:

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

On Thursday, October 4, 2018 at 9:11:39 AM UTC-4 Daniele Ongari wrote:

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


Il giorno martedì 2 ottobre 2018 10:18:32 UTC+2, Ole Schütt ha scritto:

Hi Daniele, 

I once wrote a parser for the molecular orbital coefficients in Python: 

    
https://github.com/ondrejkrejci/PPSTM/blob/master/pyPPSTM/ReadSTM.py#L520 

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, 
>> https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A [1], but it 
>> end up saying that RestartTools is not compatible with the newer 
>> versions of CP2K. 
>> 
>> Thanks 
> 
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