castep_param_io/param/basis_set/
finite_basis_npoints.rs

1use castep_param_derive::KeywordDisplay;
2use serde::{Deserialize, Serialize};
3
4/// This keyword controls the number of points used to estimate the BASIS_DE_DLOGE in automatic calculation of the finite basis set correction. Points are chosen such that the CUT_OFF_ENERGY corresponds to the highest energy in the set of FINITE_BASIS_NPOINTS cutoff energies.
5/// # Note
6/// This value is only used if FINITE_BASIS_CORR : 2.
7/// # Default
8/// 3
9/// # Example
10/// `FINITE_BASIS_NPOINTS : 5`
11#[derive(
12    Debug, Clone, Copy, Hash, PartialEq, Eq, PartialOrd, Ord, Serialize, Deserialize, KeywordDisplay,
13)]
14#[keyword_display(field="FINITE_BASIS_NPOINTS", from=u32, value=u32, default_value=3)]
15pub struct FiniteBasisNPoints(u32);