Struct DFTD4Output

pub struct DFTD4Output {
    pub energy: f64,
    pub grad: Option<Vec<f64>>,
    pub sigma: Option<Vec<f64>>,
}

DFTD4 returned result.

This struct implements From trait to convert to tuple. So you can use this struct in this way:

let (energy, grad, sigma) = dftd4_model.get_dispersion(param, eval_grad).into();

Fields

energy: f64

Dispersion energy.

grad: Option<Vec<f64>>

Gradient of the dispersion energy (natom * 3).

sigma: Option<Vec<f64>>

Strain derivatives (3 * 3).

Trait Implementations

impl From<DFTD4Output> for (f64, Option<Vec<f64>>, Option<Vec<f64>>)

fn from(output: DFTD4Output) -> Self

Converts to this type from the input type.