[ase-users] how to avoid calculator reset when generating a SumCalculator

[Rochus Schmid]

dear michael,

On 3/17/21 3:15 PM, Michael Walter wrote:
> Dear Rochus,
>
> Am Mi., 17. März 2021 um 15:01 Uhr schrieb Rochus Schmid via ase-users 
> <ase-users at listserv.fysik.dtu.dk 
> <mailto:ase-users at listserv.fysik.dtu.dk>>:
>
>     dear ase experts,
>
>     i am trying to use the SumCalculator from ase.calculators.mixing
>     to add
>     dispersion corrections from Stefan Grimmes DFTD4 calculator to a GPaw
>     calculator. The problem is that the DFT part converges very slowly. I
>     have a restart file with wavefkts and can restart.
>
>     so if i do something like this
>
>     dft = GPAW('restart.gpw')
>     system = dft.get_atoms()
>     e_dft = system.get_potential_energy()
>
>     all is fine. but then i generate a new calculator like this
>
>     d4 = DFTD4(method='pbe')
>     sumcalc = SumCalculator([dft, d4], atoms=system)
>     e_total = system.get_potential_energy()
>
>     then the wavefktd from the dft calculator seems to be reset and
>     starts
>     from scratch. how can i prevent this?
>
>     i can not see that the reset() method of the mixing calculator is
>     directly called, but i assume that in the process of setting the
>     SumCalculator, the atoms object is "reattached" to both
>     calculators dft
>     and d4, and that attaching a "new" atoms object triggers a reset.
>     this
>     makes sense but in my case i know that the atoms are identical and
>     i do
>     not want the info from the SCF to be discarded. what can i do to
>     prevent
>     this to happen?
>
>     i also guess that it might be possible to "update" the wavefunctions
>     from the info stored in restart.gpw, but this is probably a
>     question for
>     the gpaw-users mailing list.
>
>     any help/input highliy appreciated.
>
>
> There is no need for a SumCalculator.
> Please see 
> https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdwcorrection.html
> where the D4_model is applied in the script given.
>
> Regards,
> Michael

thanks a lot for your quick reply. i am using the dftd4-python from 
conda-forge. but i also could not see a "D4_model" class on the github 
repo. is it possible that the script refers to an older API? to me it 
looks like in

cc = D4_model(xc='PBE', calc=c)
s.calc = cc

the D4_model takes a calculator c and attaches D4 by returning a new 
calculator cc, right? however, it seems that this python API is not in 
the current D4 version any more. there is a regular ASE calculator 
interface as well as a raw python API and a QCSchema interface.
https://github.com/dftd4/dftd4/tree/main/python

is it possible that the script refers to an older version of the D4 code 
or am i missing something here?

best regards,
   rochus

>
>     greetings,
>
>         rochus schmid
>
>     -- 
>
>
>     Prof. Dr. Rochus Schmid
>     Lehrstuhl für Anorganische Chemie II
>     Computational Materials Chemistry Group
>     Ruhr-Universität Bochum
>     Room NC02/30 (Postbox 9)
>     D-44780 Bochum
>     Tel.:   ++49(234) 32 24166
>     Fax:    ++49(234) 32 14174
>     Email: rochus.schmid at rub.de <mailto:rochus.schmid at rub.de>
>     http://www.rochusschmid.de
>
>     _______________________________________________
>     ase-users mailing list
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>     <mailto:ase-users at listserv.fysik.dtu.dk>
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>
>
>
> -- 
> ------------------------------------------
> PD Dr Michael Walter
> Addresses:
> - Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
>   Tel.: +49 761 5142 296
> - FIT Freiburg Centre for Interactive Materials and Bioinspired 
> Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
>   Tel: +49 761 203 95072
> email: Michael.Walter at fmf.uni-freiburg.de 
> <mailto:Michael.Walter at fmf.uni-freiburg.de>
> www: 
> http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
> publications: http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en

-- 


Prof. Dr. Rochus Schmid
Lehrstuhl für Anorganische Chemie II
Computational Materials Chemistry Group
Ruhr-Universität Bochum
Room NC02/30 (Postbox 9)
D-44780 Bochum
Tel.:   ++49(234) 32 24166
Fax:    ++49(234) 32 14174
Email: rochus.schmid at rub.de
http://www.rochusschmid.de

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