castep_param_io/param/electro_min/
num_occ_cycles.rs

1use castep_param_derive::KeywordDisplay;
2use serde::{Deserialize, Serialize};
3
4#[derive(
5    Debug, Clone, Copy, PartialEq, Eq, PartialOrd, Ord, Serialize, Deserialize, KeywordDisplay, Hash,
6)]
7#[keyword_display(field="NUM_OCC_CYCLES", from=u32, value=u32, default_value=6)]
8/// This keyword controls the number of occupancy minimization cycles performed
9/// for each electronic minimization step during an EDFT run.
10/// # Note
11/// This parameter is used only if FIX_OCCUPANCY : FALSE or ELEC_TEMP is greater than 0 and METALS_METHOD : EDFT.
12/// # Default
13/// 6
14/// # Example
15/// `NUM_OCC_CYCLES : 10`
16pub struct NumOccCycles(u32);