dftd3::interface

Struct DFTD3PairwiseOutput

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pub struct DFTD3PairwiseOutput {
    pub pair_energy2: Vec<f64>,
    pub pair_energy3: Vec<f64>,
}
Expand description

DFTD3 pairwise returned result.

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

ⓘ
let (pair_energy2, pair_energy3) = dftd3_model.get_pairwise_dispersion(param).into();

Fields§

§pair_energy2: Vec<f64>

Pairwise additive pairwise energy (natom * natom)

§pair_energy3: Vec<f64>

Pairwise non-additive pairwise energy (natom * natom)

Trait Implementations§

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impl From<DFTD3PairwiseOutput> for (Vec<f64>, Vec<f64>)

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fn from(output: DFTD3PairwiseOutput) -> Self

Converts to this type from the input type.

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

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