Struct DFTD4Output

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

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();

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§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§

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

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fn from(output: DFTD4Output) -> Self

Converts to this type from the input type.

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type Error = Infallible

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type Error = <U as TryFrom<T>>::Error

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fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

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