[ase-users] DFTD3 calculator which interfaces with the dftd3 reference implementation

[Ask Hjorth Larsen]

2017-05-03 17:05 GMT+02:00 Eric Hermes via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hello,
>
> Some may remember that I wrote a third-party implementation of Grimme's
> D3 dispersion correction method and attempted to have it merged into
> ASE. Unfortunately, my code relied on a Fortran module to do the bulk
> of the work due to the intensity of the three-body dispersion
> correction. This is still available at https://gitlab.com/ehermes/ased3
>  as a separate calculator, but unfortunately it is still quite buggy
> (it can only be build with the Intel Fortran compiler currently...).
>
> In order to have something that can be used by all users of ASE, I have
> decided to write a FileIOCalculator for Grimme's dftd3 reference
> implementation. The merge request for this calculator is available
> here: https://gitlab.com/ase/ase/merge_requests/490. I believe this is
> ready to be merged, but I would like for it to get some eyeballs on it
> to ensure that I have not missed anything crucial.
>
> This calculator can be used by itself or in conjunction with any
> calculator that adheres to the ase.calculators.calculator.Calculator
> interface. Note that the reference implementation for dftd3 is not
> parallel, so if your system is very large and the DFT calculator is
> running on many CPUs, the dispersion correction may be rate limiting --
> especially if you enable three-body corrections.
>
> Let me know if you have any questions or concerns about this merge
> request. Otherwise, I plan on merging it myself by the end of the week.

I went briefly through it now and it looked very good.

Best regards
Ask



>
> Eric Hermes
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