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

Kandes, Martin mkandes at sdsc.edu
Wed Mar 27 19:17:37 CET 2019


Ah. I see. Thanks for the tip. I'll give that a try.


From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Wednesday, March 27, 2019 10:49:10 AM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3

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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