Tammo van der Heide

Support for global Hybrids and CAM functionals

1

Accounts for recently introduced features in SkProgs (cf. corresponding [PR](https://github.com/dftbplus/skprogs/pull/30)). For now only basic functionality is provided (single-point, analytic forces, probably MD, ...). Done/remaining tasks: - [x] extend range-separated type...

Guard MPI related poisson imports by additional branch

2

Presumably fixes #1117.

**Describe the bug** Compiling with the flags `-DWITH_MPI=1 -DWITH_POISSON=0` results in: ``` /home/user/dftbplus/_build/src/dftbp/extlibs/poisson.f90(21): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [DFTBP_POISSON_POISSON] use dftbp_poisson_poisson, only :...

Add Fortnet recipe

7

Checklist - [x] Title of this PR is meaningful: e.g. "Adding my_nifty_package", not "updated meta.yaml". - [x] License file is packaged (see [here](https://github.com/conda-forge/staged-recipes/blob/5eddbd7fc9d1502169089da06c3688d9759be978/recipes/example/meta.yaml#L64-L73) for an example). - [x] Source is...

Completes the list of available mixers by implementing a complex-valued Anderson/DIIS pendant. Follow-up to #1389. To be merged _after_ #1389 and #1392 (needs to be rebased).

Matrix-multiplication based k-point periodic HFX construction

7

@thomas-niehaus and myself derived a reformulation of the periodic k-point HFX Hamiltonian construction based on the multiplication of dense, square, dual-space density and overlap matrices in combination with a pseudo...

ChIMES repulsives for non-periodic systems

3

Adds a workaround to enable ChIMES repulsives for non-periodic systems. The molecule is placed in a large box, whereas the padding is specified from the users' perspective. If it were...

Parsing-related error propagation

3

Some parsing-related, systematic propagation of errors; needs discussion next devel. meeting.

Bandstructure calculations via matrix-based HFX algorithm

2

Enables bandstructure calculations via the matrix-multiplication based HFX construction algorithm of #1389. To discuss: - handling/storage of additional $\mathbf{k}'$-point set - behavior of `getNextInputDensityCplx()` routine To be merged _after_ #1389.

There is at least one (_spinorbit/As4S4_) regression tests executed for an invalid build configuration, e.g. `-DTEST_MPI_PROCS=7`: https://github.com/dftbplus/dftbplus/blob/9dd77907d532fae709f9a8ca606c8109b9d6dc1b/test/app/dftb%2B/tests#L394 Additional known cases (`-DTEST_MPI_PROCS=3`): - api_mpi_intcharges_c - dftb+_derivatives/Au2_LSmetalPolfreq - dftb+_dispersion/diamond_dftd4 - dftb+_dispersion/diamond_dftd4_sc I...