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Implementation of SAFT-VRQ Mie EoS #79

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Merged
g-bauer merged 10 commits into from
Dec 4, 2022
Merged

Implementation of SAFT-VRQ Mie EoS #79

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3d2a336
Added SAFT-VRQ Mie EOS and DFT functional
morteham Nov 25, 2022
ee090d7
added documentation, minor refactoring incl. clippy suggestions
g-bauer Nov 28, 2022
05667c7
updated README, added README for parameters, renamed parameter files,…
g-bauer Nov 29, 2022
7aa0329
added dft feature to dispersion energy density
g-bauer Nov 29, 2022
5c30b58
added function to generate lammps tables from parameters incl. python…
g-bauer Nov 29, 2022
79b1424
Added tutorial on how to compute the rdf using DFT and comparison to …
g-bauer Nov 30, 2022
df72010
Deleted commented code
morteham Dec 2, 2022
e38b4c5
Added aasen2019 parameter set and updated litterature.bib file
morteham Dec 2, 2022
f0475b9
Added comment on SAFT-VRQ Mie in the changelog
morteham Dec 2, 2022
9a08b94
Updated parameter readme, renamed binary parameter file to aasen2020_…
g-bauer Dec 2, 2022
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added dft feature to dispersion energy density
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@g-bauer
g-bauer committed Nov 29, 2022
commit 7aa0329e82498d3a75b43cdbd51c70c36ebc7150
2 changes: 2 additions & 0 deletions src/saftvrqmie/eos/dispersion.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -135,6 +135,7 @@ impl<D: DualNum<f64>> HelmholtzEnergyDual<D> for Dispersion {
}
}

#[cfg(feature = "dft")]
pub fn dispersion_energy_density<D: DualNum<f64>>(
parameters: &SaftVRQMieParameters,
d_hs_ij: &Array2<D>,
Expand Down Expand Up @@ -743,6 +744,7 @@ mod tests {
assert_relative_eq!(a_disp.re(), a_ref[0] * 2.0, epsilon = 1e-7);
}

#[cfg(feature = "dft")]
#[test]
fn test_dispersion_energy_density() {
let disp = Dispersion {
Expand Down