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dft_pore.rs
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133 lines (126 loc) · 4.29 KB
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//! Benchmarks for the calculation of density profiles
//! in pores at different conditions.
use criterion::{Criterion, criterion_group, criterion_main};
use feos::core::parameter::IdentifierOption;
use feos::core::{PhaseEquilibrium, State, StateBuilder};
use feos::dft::adsorption::{ExternalPotential, Pore1D, PoreSpecification};
use feos::dft::{DFTSolver, Geometry};
use feos::gc_pcsaft::{GcPcSaftFunctional, GcPcSaftParameters};
use feos::hard_sphere::{FMTFunctional, FMTVersion};
use feos::pcsaft::{PcSaftFunctional, PcSaftParameters};
use nalgebra::dvector;
use quantity::{ANGSTROM, KELVIN, NAV};
use typenum::P3;
fn fmt(c: &mut Criterion) {
let mut group = c.benchmark_group("DFT_pore_fmt");
let func = &FMTFunctional::new(dvector![1.0], FMTVersion::WhiteBear);
let pore = Pore1D::new(
Geometry::Cartesian,
10.0 * ANGSTROM,
ExternalPotential::HardWall { sigma_ss: 1.0 },
None,
None,
);
let bulk = State::new_pure(&func, KELVIN, 0.75 / NAV / ANGSTROM.powi::<P3>()).unwrap();
group.bench_function("liquid", |b| {
b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
});
}
fn pcsaft(c: &mut Criterion) {
let mut group = c.benchmark_group("DFT_pore_pcsaft");
let parameters = PcSaftParameters::from_json(
vec!["butane"],
"../../parameters/pcsaft/gross2001.json",
None,
IdentifierOption::Name,
)
.unwrap();
let func = &PcSaftFunctional::new(parameters);
let pore = Pore1D::new(
Geometry::Cartesian,
20.0 * ANGSTROM,
ExternalPotential::LJ93 {
sigma_ss: 3.0,
epsilon_k_ss: 100.0,
rho_s: 0.08,
},
None,
None,
);
let vle = PhaseEquilibrium::pure(&func, 300.0 * KELVIN, None, Default::default()).unwrap();
let bulk = vle.liquid();
group.bench_function("butane_liquid", |b| {
b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
});
let bulk = State::new_pure(&func, 300.0 * KELVIN, vle.vapor().density * 0.2).unwrap();
group.bench_function("butane_vapor", |b| {
b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
});
let parameters = PcSaftParameters::from_json(
vec!["butane", "pentane"],
"../../parameters/pcsaft/gross2001.json",
None,
IdentifierOption::Name,
)
.unwrap();
let func = &PcSaftFunctional::new(parameters);
let vle = PhaseEquilibrium::bubble_point(
&func,
300.0 * KELVIN,
&dvector![0.5, 0.5],
None,
None,
Default::default(),
)
.unwrap();
let bulk = vle.liquid();
group.bench_function("butane_pentane_liquid", |b| {
b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
});
let bulk = StateBuilder::new(&func)
.temperature(300.0 * KELVIN)
.partial_density(&(&vle.vapor().partial_density * 0.2))
.build()
.unwrap();
group.bench_function("butane_pentane_vapor", |b| {
b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
});
}
fn gc_pcsaft(c: &mut Criterion) {
let mut group = c.benchmark_group("DFT_pore_gc_pcsaft");
group.sample_size(20);
let parameters = GcPcSaftParameters::from_json_segments_hetero(
&["butane"],
"../../parameters/pcsaft/gc_substances.json",
"../../parameters/pcsaft/sauer2014_hetero.json",
None,
IdentifierOption::Name,
)
.unwrap();
let func = GcPcSaftFunctional::new(parameters);
let pore = Pore1D::new(
Geometry::Cartesian,
20.0 * ANGSTROM,
ExternalPotential::LJ93 {
sigma_ss: 3.0,
epsilon_k_ss: 100.0,
rho_s: 0.08,
},
None,
None,
);
let vle = PhaseEquilibrium::pure(&&func, 300.0 * KELVIN, None, Default::default()).unwrap();
let bulk = vle.liquid();
let solver = DFTSolver::new(None)
.picard_iteration(None, None, Some(1e-5), None)
.anderson_mixing(None, None, None, None, None);
group.bench_function("butane_liquid", |b| {
b.iter(|| {
pore.initialize(bulk, None, None)
.unwrap()
.solve(Some(&solver))
})
});
}
criterion_group!(bench, fmt, pcsaft, gc_pcsaft);
criterion_main!(bench);