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Find an alternative to DEDataArrays.jl for surface hopping

Open Alexsp32 opened this issue 7 months ago • 1 comments
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NQCDynamics uses DEDataArrays.jl to carry electronic state information in Surface Hopping methods so a record of the electronic state is kept at each time step. While it makes sense to do so, the package is no longer maintained and compatibility issues with other packages are starting to cause problems for advanced workflows in completely unrelated areas.

I had a brief chat with @Snowd1n about this and we couldn't see how carrying the state information in the ComponentVector defined by the Dynamics Variables would lead to issues if SciML's integrators don't access it, so maybe this is the way to go.

However, this would entail a re-write of probably every surface hopping method to rewrite any methods related to electronic states to convert it back into an Int from whatever type it takes on in the Dynamics Variables.

Alexsp32 avatar Apr 04 '25 16:04 Alexsp32