[CP2K-user] [CP2K:10782] Re: Read the coefficients for the wave function from WFN files, and combine them

[Ole Schütt]

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