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neb_step

oxiphysics_core::multiscale_methods::functions

Function neb_step 

Source 
pub fn neb_step<F>(
    images: &mut Vec<NebImage>,
    spring_constant: f64,
    grad_fn: &F,
    dt: f64,
)
where
    F: Fn(&[f64]) -> (f64, Vec<f64>),
Expand description

Perform one NEB step with spring forces.

§Arguments

  • images – Mutable slice of NEB images.
  • spring_constant – Spring constant k.
  • grad_fn – Returns -(gradient of energy) at a configuration.
  • dt – Step size.