Implement Atomic forces#462
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# Conflicts: # mala/common/parameters.py # mala/network/predictor.py # mala/targets/density.py # mala/targets/dos.py # mala/targets/ldos.py
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Closed in favor of #679 so that the comparing branch no longer lives in my fork. |
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Implement and test dE[D]/dd
Implement dE[n]/dn (may require some changes in QE)
Implement dD/dd (this should be trivial)
Implement dn/dd (this should be trivial)
Implement nd/nB
Implement nB/nR (in LAMMPS)