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PairKernel

dreid_kernel

Trait PairKernel 

Source 
pub trait PairKernel<T: Real> {
    type Params: Copy;

    // Required methods
    fn energy(r_sq: T, params: Self::Params) -> T;
    fn diff(r_sq: T, params: Self::Params) -> T;
    fn compute(r_sq: T, params: Self::Params) -> EnergyDiff<T>;
}
Expand description

Trait for 2-body potentials (Bond Stretch, Van der Waals, Coulomb).

Models interaction energy as a function of squared distance $r^2$.

§Mathematical Contract

  • Input: Squared distance $r^2$ (to avoid unnecessary square roots in cutoff checks).
  • Output (Diff): The radial force pre-factor $D$ defined as: $$ D = -\frac{1}{r} \frac{dE}{dr} $$

Required Associated Types§

Source

type Params: Copy

Associated constants/parameters required by the potential (e.g., $k, r_0$).

Required Methods§

Source

fn energy(r_sq: T, params: Self::Params) -> T

Computes only the potential energy.

Source

fn diff(r_sq: T, params: Self::Params) -> T

Computes only the force pre-factor $D$.

Source

fn compute(r_sq: T, params: Self::Params) -> EnergyDiff<T>

Computes both energy and force pre-factor efficiently. Should share intermediate calculations (e.g., sqrt, exp) where possible.

Dyn Compatibility§

This trait is not dyn compatible.

In older versions of Rust, dyn compatibility was called "object safety".

Implementors§