Is velocity-verlet implementation correct?

ferchault / APDFT

APDFT calculates quantumchemical results for many molecules at once.

https://ferchault.github.io/APDFT/

GNU General Public License v3.0

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Closed michasahre closed 3 years ago

michasahre commented 3 years ago

seems to be okay, maybe try rattle for propagation with constraints though

michasahre commented 3 years ago

uses consistently atomic units velocity-verlet equations are correct the correct lambda is chosen

michasahre commented 3 years ago

maybe try propagation without velocity verlet