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Implement SAFT-VR Mie equation of state #237

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Merged
g-bauer merged 23 commits into from
Apr 18, 2024
Merged

Implement SAFT-VR Mie equation of state #237

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fe403db
PC SAFT done. Checking benches
g-bauer Feb 12, 2024
e98410a
Changes according to review, added SAFTVRQMie
g-bauer Feb 15, 2024
9b57213
adjust dft
prehner Feb 16, 2024
273f245
Python fixes
prehner Feb 16, 2024
30236ed
Add uvtheory to Cargo feature
g-bauer Feb 19, 2024
2805020
Started impl of SAFT VR Mie
g-bauer Feb 23, 2024
5539f0e
Working dispersion and chain. Association needs evaluation.
g-bauer Mar 7, 2024
9c3da57
Cleanup, removal of old files
g-bauer Mar 8, 2024
61c145a
Improved diameter calculation
g-bauer Mar 9, 2024
0828d67
Finished impl. Added test cases.
g-bauer Apr 11, 2024
3c71bba
Silence warning of unused method
g-bauer Apr 11, 2024
7fd1fcf
Fixed bug from rebasing
g-bauer Apr 12, 2024
ab5b87a
Fixed benchmark
g-bauer Apr 12, 2024
9a22b5b
Updated Readme
g-bauer Apr 12, 2024
317c48e
Updated changelog
g-bauer Apr 12, 2024
7f6fff7
Added parameters of Lafitte et al 2013, readme and bib file
g-bauer Apr 12, 2024
658aec4
Fixed integration test
g-bauer Apr 12, 2024
d5aec3d
Added example notebook with validation of implementation
g-bauer Apr 12, 2024
b8be814
Added docs
g-bauer Apr 12, 2024
681b341
Changed visibility in core and dft. Fixed bug in benches.
g-bauer Apr 15, 2024
47a0c37
Added section for association term in documentation
g-bauer Apr 15, 2024
bb2fe9f
Added more examples to notebook
g-bauer Apr 15, 2024
d8c0333
removed unused method from hard sphere module, added tests to CI, mov…
g-bauer Apr 17, 2024
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Changed visibility in core and dft. Fixed bug in benches.
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@g-bauer
g-bauer committed Apr 15, 2024
commit 681b3416634fbc920ea2fe54b655eecde6866bbc
22 changes: 10 additions & 12 deletions benches/dual_numbers.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -35,8 +35,6 @@ fn state_pcsaft(parameters: PcSaftParameters) -> State<PcSaft> {

#[cfg(feature = "saftvrmie")]
fn state_saftvrmie(parameters: &Arc<SaftVRMieParameters>) -> State<SaftVRMie> {
use feos::saftvrmie::{SaftVRMie, SaftVRMieParameters};

let n = parameters.pure_records.len();
let eos = Arc::new(SaftVRMie::new(parameters.clone()));
let moles = Array::from_elem(n, 1.0 / n as f64) * 10.0 * MOL;
Expand Down Expand Up @@ -147,14 +145,14 @@ fn pcsaft(c: &mut Criterion) {
/// Benchmark for the SAFT VR Mie equation of state
#[cfg(feature = "saftvrmie")]
fn saftvrmie(c: &mut Criterion) {
use feos::saftvrmie::{ethane, methane};
use feos::saftvrmie::test_utils::test_parameters;

let parameters = Arc::new(methane());
// bench_dual_numbers(
// c,
// "dual_numbers_saftvrmie_methane",
// state_saftvrmie(&parameters),
// );
let parameters = Arc::new(test_parameters().remove("methane").unwrap());
bench_dual_numbers(
c,
"dual_numbers_saftvrmie_methane",
state_saftvrmie(&parameters),
);
bench_diameter(
c,
"dual_numbers_diameter_saftvrmie_methane",
Expand Down Expand Up @@ -195,7 +193,7 @@ fn methane_co2_pcsaft(c: &mut Criterion) {
}

#[cfg(feature = "pcsaft")]
criterion_group!(bench, pcsaft, methane_co2_pcsaft);
criterion_group!(benches, pcsaft, methane_co2_pcsaft);
Comment thread
prehner marked this conversation as resolved.
Outdated
#[cfg(feature = "saftvrmie")]
criterion_group!(bench, saftvrmie);
criterion_main!(bench);
criterion_group!(benches, saftvrmie);
criterion_main!(benches);
2 changes: 1 addition & 1 deletion feos-core/src/density_iteration.rs
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Expand Up @@ -135,7 +135,7 @@ pub fn density_iteration<E: Residual>(
}
}

pub(crate) fn pressure_spinodal<E: Residual>(
fn pressure_spinodal<E: Residual>(
eos: &Arc<E>,
temperature: Temperature,
rho_init: Density,
Expand Down
4 changes: 2 additions & 2 deletions feos-dft/src/pdgt.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -12,10 +12,10 @@ use std::ops::{Add, AddAssign, Sub};
use typenum::{Diff, Sum, P2};

type _InfluenceParameter = Diff<Sum<_MolarEnergy, _Area>, _Density>;
pub type InfluenceParameter<T> = Quantity<T, _InfluenceParameter>;
type InfluenceParameter<T> = Quantity<T, _InfluenceParameter>;

impl WeightFunctionInfo<Dual2_64> {
pub fn pdgt_weight_constants(&self) -> (Array2<f64>, Array2<f64>, Array2<f64>) {
fn pdgt_weight_constants(&self) -> (Array2<f64>, Array2<f64>, Array2<f64>) {
let k = Dual2_64::from(0.0).derivative();
let w = self.weight_constants(k, 1);
(w.mapv(|w| w.re), w.mapv(|w| -w.v1), w.mapv(|w| -0.5 * w.v2))
Expand Down