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

Ole Schütt o... at schuett.name
Tue Oct 2 08:18:29 UTC 2018

Hi Daniele,

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


You can obtain the MO file like this:

       &MO ON
         FILENAME cartesian-mos
           QS_SCF 0
         &END EACH
       &END MO


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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