Well, DFTB is just a method, technically. You can see several different
programs that use DFTB here: https://www.dftb.org/codes/
That sounds great, though. I will create two new format files for adfband
and adfdftb, and use outformat.cpp to detect the format.
Thanks Geoff!
On Thu, Mar 8, 2018 at 10:20 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> ADF is designed so that it comes with separate executables. The two that I
> am currently interested in are band (https://www.scm.com/product/
> band_periodicdft/) and dftb (https://www.scm.com/product/dftb/).
>
>
> Isn't the DFTB code also available elsewhere?
>
> I was thinking about adding to Open Babel in adfformat.cpp a function
> called ReadBandOutput(), and a function called ReadDftbOutput(), and, as
> the regular ADF output is being read, if it spots the flag in the output
> that indicates that this is output from band, it will call
> ReadBandOutput(). If it spots the flag in the output that indicates that
> this is output from dftb, it will call ReadDftbOutput().
>
>
> Generally we handle this in the generic "output" format. That is, if you
> read a .out or .log file, it attempts to sniff the format type.
>
> So I'd suggest that you create a separate output format for ADF band
> output and DFTB - so that people can supply a specific output type if
> needed. Then edit outformat.cpp to handle that kind of flag.
>
> -Geoff
>
>
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