dftbplus
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dftbplus
DFTB+ general package for performing fast atomistic simulations
For purely long-range corrected hybrids (LC), the CAM parameter $\beta=1$ is hardcoded. Before releasing 24.2 we have to generalize the SK-file extra-tag to allow for arbitrary $0 < \beta \leq...
I cannot find the STO file for the ob2 Slater Koster file. It would be very helpful if you provided the STO file, as it is required for excitonic analysis...
**Describe the bug** ``` 114/275 Testing: dftb+_solvation/gbsa_param1 114/275 Test: dftb+_solvation/gbsa_param1 Command: "/usr/ports/science/dftbplus/work/dftbplus-24.1/test/app/dftb+/bin/autotest2" "-r" "/usr/ports/science/dftbplus/work/dftbplus-24.1/test/app/dftb+" "-w" "/usr/ports/science/dftbplus/work/.build/test/app/dftb+" "-d" "/usr/ports/science/dftbplus/work/dftbplus-24.1/test/app/dftb+/bin/tagdiff" "-P" "env OMP_NUM_THREADS=1 mpiexec -n 1" "-p" "/usr/ports/science/dftbplus/work/.build/app/dftb+/dftb+" "-G" "/usr/ports/science/dftbplus/work/dftbplus-24.1/test/app/dftb+/bin/globalpostrun.sh" "-s" "P,R,C,S"...
WIP - [x] Phase and unitary transform set for degenerate eigenvectors (real, serial) - [x] Added to modes (serial) - [x] Input variables for modes - [ ] Complex case...
As this routine is useful outside of linear response routines. Also fixed some line lengths and comment marks and added a comment to the MPI routines that block column distribution,...
**Is your feature request related to a problem? Please describe.** Currently, it is not possible to get energies (and forces, etc.) consistent with some given initial charges (i.e., with `maxSCCIterations=1`)....
- [x] solver added - [x] documentation - [x] regression test
Had to stop working on it (needs discussion). The current version assumes that the maximum number of search paths is one, not as trivial as I thought. Eventually closes #870.