Ehrenfest dynamicsΒΆ


Ari, Christian

The implementation of Ehrenfest dynamics works and is now available in the development version of GPAW. The TODO list includes documentation, example scripts (high priority) and structural improvements in the code towards something reminiscent of the MD module in ASE. The latter requires a significant amount of work, and hence small improvements such as better automated output (.traj files, for example) will be done first.