Tammo van der Heide

icon indicating a website link https://www.uni-bremen.de/en/lmcqm/team icon indicating an email [email protected]

icon company University of Bremen icon location Bremen, Germany icon location PhD in Theoretical Physics; Computational Materials Science, Scientific Programming in Modern Fortran and Python

Results 67 comments of Tammo van der Heide

Bandstructure calculations via matrix-based HFX algorithm

> The log message should mention the mixer changes. Change log entry added.

Bandstructure calculations via matrix-based HFX algorithm

@bhourahine Rebasing artifacts fixed and buildbot tests triggered (trigger_all_tests/41).

Issue in calling dftb+ "in get_fermi_level return max(self.get_fermi_levels())

Hi @RameshwarKumawat, my first guess would be that you performed a two-step calculation composed of 1) the self-consistent density calculation with a "good" k-point sampling of the BZ and 2)...

No ARPACK/ngARPACK library in conda-forge installation

Dear @danieleveclani, at the moment the MPI-enabled binary of DFTB+ (e.g. 'dftbplus=*=mpi_mpich_*' and 'dftbplus=*=mpi_openmpi_*') does not support excited state calculations within the Casida formalism, regardless whether installed via conda-forge or...

Semi-duplicate of (delta) density matrix

@bhourahine Can we change the title of this issue? ;)

Range separated input can not handle None {}

@aradi As far as I can see, the erroneous behavior has been fixed by #1223, but we might have to think about reproducibility.

Fix element name convention

@aradi Could we get a helpful error message for unsupported cases like `Oß`?

Git templates for issues

@bhourahine Shall we close this issue (looking at #16) or wait for a possible PR template?

Analytical gamma second derivative

@bhourahine Did you already check that the new routines reproduce the old ones? This is not necessarily caught by the regression tests.

Analytical gamma second derivative

> > @bhourahine Did you already check that the new routines reproduce the old ones? This is not necessarily caught by the regression tests. > > getddYGammaSubPart was explicity tested,...