added new rescaling method ":vinversion" for SurfaceHopping #323
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…ethod. during a frustrated hop, the velocity along the NAC is inverted
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this still needs more testing, which is why it's a "draft" |
jamesgardner1421
approved these changes
Dec 11, 2023
| # Frustrated hop with insufficient kinetic energy | ||
| # perform inversion of the velocity component along the nonadiabatic coupling vector | ||
| frustrated_hop_invert_velocity!(sim, DynamicsUtils.get_velocities(u), d) | ||
| else |
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In hindsight it would have been nice to implement this option using a struct instead of a symbol so we could use dispatch instead of an if statement but it's fine for now with only a few possible options.
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I did try to do that, but couldn't quite figure out how. If you have a moment, maybe you could post an Issue that describes the change and what benefits it might offer. Then it becomes something we could pick up at some point as we will surely run into limitations with the current approach as more methods get introduced.
Alexsp32
approved these changes
Dec 11, 2023
Co-authored-by: James Gardner <38594562+jamesgardner1421@users.noreply.github.com>
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during a frustrated hop in FSSH or IESH, the velocity along the NAC is inverted.
currently, only rescaling=:off or rescaling=:standard are implemented. "Standard" refers to the 1990 Tully definition, where during a frustrated hop, the velocities are not changed.
rescaling=:vinversion inverts velocity along the NAC vector during a frustrated hop. This is standard practice in most modern surface hopping implementations as it helps with overcoherence in certain scenarios. It is also a crucial element for another SurfaceHopping method I plan to implement soon.