1 unstable release
| 0.1.0 | May 16, 2022 |
|---|
#1902 in Algorithms
Used in gosh-optim
300KB
717 lines
FIRE: fast inertial relaxation engine algorithm
Features
- Fast & Reliable Rust implementation.
- MD integration schemes: Velocity Verlet and Semi-implicit Euler methods
- line search for optimal step size.
Usage
use fire::*;
let mut x = [0.0];
fire().minimize(&mut x, |x, gx| {
let fx = (x[0] - 1.).powi(2);
gx[0] = 2.0 * (x[0] - 1.0);
fx
});
References
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Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P. Structural Relaxation Made Simple. Phys. Rev. Lett. 2006, 97 (17), 170201. https://doi.org/10.1103/PhysRevLett.97.170201.
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Shuang, F.; Xiao, P.; Shi, R.; Ke, F.; Bai, Y. Influence of Integration Formulations on the Performance of the Fast Inertial Relaxation Engine (FIRE) Method. Computational Materials Science 2019, 156, 135–141. https://doi.org/10.1016/j.commatsci.2018.09.049.
Dependencies
~12–23MB
~367K SLoC