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[WIP] Implement FIRE minimizer as CustomIntegrator #102

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@jchodera jchodera commented Nov 3, 2015

This PR implements the FIRE minimizer (suggested in #85) from

Structural relaxation made simple.
PRL 97:170201, 2006
http://dx.doi.org/10.1103/PhysRevLett.97.170201
which uses a simple heuristic scheme that respects constraints.

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Interested to know if you guys are still working on this. I'd like to find a way to get rid of the conditional inertia check: P:=F.v < 0 to make it differentiable

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I think @hannahbrucemacdonald and @jaimergp were looking into this last.

Can't you just use a soft tanh-like function that scales the timestep by a continuously-variable amount depending on the sign and value of the momentum?

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I think that's definitely something we can look into, i.e. replacing the if/then (aka. heaviside function) with a tanh heaviside function.

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