Apparently not possible to get Wannier centers and Lowdin charges during Ehrenfest MD ?
danielm... at gmail.com
Fri Apr 6 17:59:28 UTC 2018
I am trying to perform an Ehrenfest MD in such a way that I get also the
evolution of the Lowdin and Mulliken charges during the EMD, together with
the Wannier centers and cubes every N steps.
The issue is that while I do get in the output the Mulliken charges, I
don't get neither the Lowdin charges nor the Wannier centers/cubes. Since
the EMD itself runs fine, and I am able to get all that output in the
previous single point calculation in which I compute the WFN that I am
using to start the EMD, I guess that some flag must be activated when using
real_time_propagation or ehrenfest_dyn that prevents the calculation of
Lowdins/Wanniers (however I don't see any warning at all even when using
I looked a bit at the code (5.1 is the version I'm using) and I found that
in the file qs_scf_post_gpw.F, in SUBROUTINE write_mo_dependent_results,
there is a sentence IF (.NOT. qs_env%run_rtp) THEN ...
While I'm not sure that this is what it is preventing the code to compute
that info, if that is the case I guess that this was put there for the case
in which one uses DENSITY_PROPAGATION in the &real_time_propagation section
(since then the MO's would not be computed?), but I am not using that.
Could this be a bug then? Or am I missing something else?
Thanks and best,
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