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License: MIT License
Interface for defining model systems for nonadiabatic dynamics
License: MIT License
Models could implement dofs(::Model)
since the model should specify how many degrees of freedom it expects.
This would allow us to have potentials and derivatives for 1D models that can expect single values rather than a 1x1 matrix.
Could also have nstates(::Model)
to make it clearer than having an internal field.
This would be useful to carry over constraints such as fixed atomic positions to dynamics simulations in NQCD and avoid unintended behaviour with stochastic dynamics methods.
Add-on to NQCD/NQCDynamics.jl#295.
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