gosh-fire
| Crates.io | gosh-fire |
| lib.rs | gosh-fire |
| version | 0.1.0 |
| source | src |
| created_at | 2022-05-16 01:10:15.70521 |
| updated_at | 2022-05-16 01:10:15.70521 |
| description | FIRE algorithm for geometry optimization |
| homepage | |
| repository | |
| max_upload_size | |
| id | 587387 |
| size | 376,149 |
Wenping Guo (ybyygu)
documentation
README
FIRE: fast inertial relaxation engine algorithm
Features
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Fast & Reliable Rust implementation.
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MD integration schemes: Velocity Verlet and Semi-implicit Euler methods
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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.