[DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3

Bálint Aradi aradi at uni-bremen.de
Wed Mar 27 18:49:10 CET 2019

Dear Marty,

> On the MPI/SCALAPACK-based v18.2 build with DFTD3 support: I think I've
> actually got it working. In my first attempts, I was separately building
> DFTD3 prior to DFTB+ as I had done for v18.1 [1]. The problem here I ran
> into was undefined references in the final linking phase of the build
> [2]. I couldn't quite find where these function definitions were located
> myself. In any case, I tried a different approach downloading DFTD3 via

You may be hit by the name mangling convention of the ifort compiler,
which depends on whether you use the compilation flag
'-standard-semantics' or not. If you compile the dftd3 library
separately with this option (the dftb+ build system uses this option),
the linking could probably work.

Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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