dftbplus
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dftbplus
DFTB+ general package for performing fast atomistic simulations
Reintroduced ATQ.DAT which writes the transition charges for a given excited state. Now available also for non-hybrid and spin-polarized calculations. A test job has been added and the documentation modified.
All routines in eigensolver.F90 now have an optional parameter info. If this is present and info\=0 a quick return is done. Error handling is left to the caller. There are...
@bhourahine In my free time I'm working on a MODES overhaul + MPI parallelization and need to improve the test coverage.
**Describe the bug** Despite setting `WriteTransitionCharges = Yes` (performing the prerequisite range separated calculation and setting a non-zero state of interest), `ATQ.DAT` is not written as output. Calculations terminate without...
This PR serves as test and demonstration of the unit tests using the [Fortuno unit testing framework](https://github.com/fortuno-repos/fortuno). All FyTest-based unit tests had been converted now. It should become a real...
The table in the manual explaining the various energy results printed in detailed.out needs to be updated/completed.
**Describe the bug** The user manual does not contain the description of the xyz-format. Especially the velocity units should be important to mention.
There were references missing in the Rational optimiser section of the manual. I took them from the "Extended tight-binding quantum chemistry methods" where the procedure of the rational optimiser is...
Implement vector potential and its coupling as a Peierls phase. Add currents according to formula B3 in 10.1103/PhysRevB.94.075118 To do: - [x] Disable kick + vector potential - [x] Disable...
Moves coordinate updates and sparse-array re-initialization from `buildH0S()` to dedicated `handleCoordinateChange()` routine + a few unrelated changes (sorry).