castep_param_io/param/geom_opt/
geom_convergence_win.rs

1use castep_param_derive::KeywordDisplay;
2use serde::{Deserialize, Serialize};
3
4#[derive(
5    Debug, Clone, Copy, PartialEq, Eq, PartialOrd, Ord, Hash, Serialize, Deserialize, KeywordDisplay,
6)]
7#[keyword_display(field="GEOM_CONVERGENCE_WIN", from=u32,value=u32, default_value=2)]
8/// This keyword determines the size of the convergence window for a geometry
9/// optimization. It defines the number of geometry optimization steps over which
10/// the energy convergence criteria must be met for convergence to be accepted.
11/// # Default
12/// 2
13/// # Example
14/// `GEOM_CONVERGENCE_WIN : 4`
15pub struct GeomConvergenceWin(u32);