Struct lumol::BornMayerHuggins

pub struct BornMayerHuggins {
    pub a: f64,
    pub c: f64,
    pub d: f64,
    pub sigma: f64,
    pub rho: f64,
}

Born-Mayer-Huggins potential.

$$ V(x) = A \exp \left(\frac{\sigma - r}{\rho} \right) - \frac{C}{r^6} + \frac{D}{r^8} $$

where $A$, $C$ and $D$ are energetic constants; $\sigma$ and $\rho$ are length parameters.

Examples

let potential = BornMayerHuggins { a: 2.0, c: 1.0, d: 0.5, sigma: 1.5, rho: 5.3 };
assert_eq!(potential.energy(2.2), 1.7446409593340713);
assert_eq!(potential.force(2.2), 0.30992873382584607);

Fields

a: f64

Exponential term energetic constant

c: f64

1/r^6 term energetic constant

d: f64

1/r^8 term energetic constant

sigma: f64

Sphere diameter length constant

rho: f64

Width of the exponential term length constant

Trait Implementations

impl Clone for BornMayerHuggins

pub fn clone(&self) -> BornMayerHuggins

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Copy for BornMayerHuggins

impl FromToml for BornMayerHuggins

pub fn from_toml(table: &Map<String, Value>) -> Result<BornMayerHuggins, Error>

Do the conversion from table to Self.

impl PairPotential for BornMayerHuggins

pub fn tail_energy(&self, rc: f64) -> f64

Compute the tail correction to the energy for the given cutoff.

pub fn tail_virial(&self, rc: f64) -> f64

Compute the tail correction to the virial for the given cutoff.

fn virial(&self, r: &Vector3D) -> Matrix3

Compute the virial contribution corresponding to the distance r between the particles.

impl Potential for BornMayerHuggins

pub fn energy(&self, r: f64) -> f64

Get the energy corresponding to the variable x

pub fn force(&self, r: f64) -> f64

Get the force norm corresponding to the variable x