[pull] main from dftbplus:main #286
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Control over accumulating MD quantities from input and added excitation energies to md.out In several cases, the non-spin-purified data was written, or provided to some geometry drivers. Options for band structure, forces and charge accumulation during MD. Also rationalise use of the eigenvalue test for solvers. Co-authored-by: Tammo van der Heide <[email protected]>
Control over accumulating MD quantities
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