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lines changed Original file line number Diff line number Diff line change 2626 construction, MPI-parallel matrix-multiplication based energy gradient
2727 evaluation, restart of matrix-multiplication based hybrid-DFTB calculations)
2828
29+ - Hybrid functionals for (molecular) non-collinear spin groundstate
30+
2931- Electronic constraints on arbitrary regions, targeting the electronic ground
3032 state by determining a self-consistent constraint potential (restricted to
3133 Mulliken populations at the moment)
@@ -41,12 +43,23 @@ Added
4143
4244- Explicit keyword for gaussian electron temperature smearing (MP order 0)
4345
46+ - Addition of developer documentation for code internals in doc/dftb+/code/
47+
48+ - Optional GPU acceleration for the modes code via the MAGMA library
49+ and support for the divide and conquer and relatively robust LAPACK
50+ solvers
51+
4452
4553Changed
4654-------
4755
4856- Components of xtb energies are now resolved
4957
58+ - Use least squares solution instead of inversion for XLBOMD force
59+ corrections
60+
61+ - Removes SCC keyword if using hybrid functionals (as these should always
62+ be SCC)
5063
5164Fixed
5265-----
8194 temperature. Default for Methfestle-Paxton smearing is now set to 1
8295 (matching the results from the old default value).
8396
97+ - Remove duplicate printing of internal energy in results.tag
98+
8499
8510024.1 (2024-02-12)
86101=================
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