dftbplus
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dftbplus
DFTB+ general package for performing fast atomistic simulations
Some cleaning up of the hybrid functional initialization calls with error returns and the checks. Also moved out the side-effect of diagonal element extraction from checkSupercellFoldingMatrix.
Work in progress... To do: - [ ] displacement vectors from distributed eigenmodes - [ ] distributed removal of translational or rotational modes - [ ] enable regression tests
Implementation of Tamm-Dancoff Approximation into TD-DFTB. This implementation works with Singlet and Triplets with and without LC. However, it does not work for polarized system. TODO: - [ ] tests:...
I have to admit this is the first time I migrated a `setup.cfg` file to `pyproject.toml`, so handle this PR with caution. At least, my local testing seemed to install...
I also reorganized the flat-/src-layout hybrid as a standard src-layout project and renamed the project from 'pythonapi' to 'dftbplus', which should not have any side-effects e.g. for the [dftbplus-python-feedstock](https://github.com/conda-forge/dftbplus-python-feedstock). In...
As the two principal layers are identical, their charges should be symmetric. In the absence of code changes to just calculate one PL and duplicate it, this instead symmetrises the...
The intcharges_c test case was failing on 3 procs but not 2 or 4, due to testing the linear dimensions of the processor grid not the number of processors.
**Is your feature request related to a problem? Please describe.** I'm looking at using DFTB+ in combination with the external geometry driver DL_FIND for Conical Intersection (CI) calculations. From reading...
Also make type conversion for hybrid functional k-point shifts to avoid compiler warning.
- [x] Serial real case - [x] numcheck script modified for Born effective charges - [x] SCC and non-SCC test cases - [x] documentation - [x] spin free case -...