mod floor_exit

module floor_exit

Cover, minimum-mode climb, and plain quench from one starting structure. Covering displacement, minimum-mode climb, and a plain quench.

Each hop climbs the soft modes by gentlest ascent. A saddle is quenched on the plain energy, on both sides of the mode. A new minimum below the harmonic ceiling is climbed in turn. The search reads the caller’s energy and force. It does not read a target energy.

Functions

fn search<E, Q>(origin: ArrayView1<f64>, contact: f64, hops: usize, seed: u64, mut evaluate: E, mut quench: Q) -> f64
where
    E: FnMut(ArrayView1<f64>) -> (f64, Array1<f64>) + Send,
    Q: FnMut(ArrayView1<f64>) -> Array1<f64>

Covering displacements, minimum-mode climbs, and plain quenches.

Returns the lowest plain energy seen.