Ben Hourahine

Vibrational modes IR intensities

1

Start of reorganization. - [x] remove requirement for SK files - [x] read Born charges - [ ] direct file read of hessian and Born charges, if requested - [x]...

BLACS constructing both DM triangles

1

Code simpler than pherk if pgemm used. Performance on 4 cores

SK Prefix does not work with specific files

2

**Is your feature request related to a problem? Please describe.** Prefix = "XXX" is apparently parsed in SlaterKosterFiles = {} but is not used for determining the search path for...

Born finite diff2

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Builds on top of #973 to extend the determinant loop (around SCC loop) for other purposes. In this PR, finite derivatives with respect to E field. Future PRs on top...

**Describe the bug** Setting fields has no effect **To Reproduce** Add ElectricField = {} block to input **Expected behaviour** Difference in, for example, forces from zero field case. **Additional context**...

xlmf90 name collision with keyword

6

**Describe the bug** xmlf90 defines an interface for char() which is already a language keyword.

Sparse density matrix print to file

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- [x] file write out - [ ] documentation - [ ] test case

pythonapi fail for missing properties

7

If gradients are requested from an instance associated with a dftb_in.hsd file that doesn't request an evaluation of them, it kills the python VM without an error message.

MPI parallel range separation

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- [x] GEMM for density matrix build to produce both triangles - [x] Dense distributed Mulliken (may need adjustment for iKS loops) - [ ] Start of mixer changes (simple...

Two-component time propagation

1

Two component hamiltonians with time propagation - [x] Pauli matrices for packing and unpacking - [ ] Perturbations checked for correctness with 2 component Ham - [ ] Spin-orbit coupling...