[CP2K-user] [CP2K:19260] Re: Read the coefficients for the wave function from WFN files, and combine them

[Leili Rassouli]

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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>> > Links: 
>> > ------ 
>> > [1] https://groups.google.com/forum/#!topic/cp2k/wab9r_ltk2A 
>>
>>

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