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Add DFT benchmark (#103)
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‎Cargo.toml‎

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@@ -60,6 +60,10 @@ harness = false
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name = "dual_numbers"
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harness = false
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[[bench]]
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name = "dft_pore"
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harness = false
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[profile.release-lto]
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inherits = "release"
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lto = true

‎benches/README.md‎

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@@ -14,4 +14,5 @@ cargo bench --profile=release-lto --features=pcsaft --bench=dual_numbers
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|--|--|--|
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|`dual_numbers`|Helmholtz energy function evaluated using `StateHD` with different dual number types.|`pcsaft`|
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|`state_properties`|Properties of `State`. Including state creation using the natural variables of the Helmholtz energy (no density iteration).|`pcsaft`|
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|`state_creation`|Different constructors of `State` and `PhaseEquilibrium` including critical point calculations. For pure substances and mixtures.|`pcsaft`|
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|`state_creation`|Different constructors of `State` and `PhaseEquilibrium` including critical point calculations. For pure substances and mixtures.|`pcsaft`|
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|`dft_pore`|Calculation of density profiles in pores using different functionals and bulk conditions. For pure substances, mixtures and heterosegmented chains.|`pcsaft`, `gc_pcsaft`, `dft`|

‎benches/dft_pore.rs‎

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//! Benchmarks for the calculation of density profiles
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//! in pores at different conditions.
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use criterion::{criterion_group, criterion_main, Criterion};
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use feos::gc_pcsaft::{GcPcSaftFunctional, GcPcSaftFunctionalParameters};
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use feos::hard_sphere::{FMTFunctional, FMTVersion};
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use feos::pcsaft::{PcSaftFunctional, PcSaftParameters};
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use feos_core::parameter::{IdentifierOption, Parameter, ParameterHetero};
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use feos_core::{PhaseEquilibrium, State, StateBuilder};
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use feos_dft::adsorption::{ExternalPotential, Pore1D, PoreSpecification};
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use feos_dft::{DFTSolver, Geometry};
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use ndarray::arr1;
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use quantity::si::{ANGSTROM, KELVIN, NAV};
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use std::sync::Arc;
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fn fmt(c: &mut Criterion) {
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let mut group = c.benchmark_group("DFT_pore_fmt");
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let func = Arc::new(FMTFunctional::new(&arr1(&[1.0]), FMTVersion::WhiteBear));
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let pore = Pore1D::new(
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Geometry::Cartesian,
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10.0 * ANGSTROM,
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ExternalPotential::HardWall { sigma_ss: 1.0 },
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None,
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None,
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);
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let bulk = State::new_pure(&func, KELVIN, 0.75 / NAV / ANGSTROM.powi(3)).unwrap();
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group.bench_function("liquid", |b| {
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b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
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});
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}
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fn pcsaft(c: &mut Criterion) {
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let mut group = c.benchmark_group("DFT_pore_pcsaft");
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let parameters = PcSaftParameters::from_json(
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vec!["butane"],
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"./parameters/pcsaft/gross2001.json",
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None,
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IdentifierOption::Name,
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)
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.unwrap();
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let func = Arc::new(PcSaftFunctional::new(Arc::new(parameters)));
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let pore = Pore1D::new(
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Geometry::Cartesian,
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20.0 * ANGSTROM,
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ExternalPotential::LJ93 {
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sigma_ss: 3.0,
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epsilon_k_ss: 100.0,
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rho_s: 0.08,
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},
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None,
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None,
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);
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let vle = PhaseEquilibrium::pure(&func, 300.0 * KELVIN, None, Default::default()).unwrap();
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let bulk = vle.liquid();
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group.bench_function("butane_liquid", |b| {
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b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
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});
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let bulk = State::new_pure(&func, 300.0 * KELVIN, vle.vapor().density * 0.2).unwrap();
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group.bench_function("butane_vapor", |b| {
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b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
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});
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let parameters = PcSaftParameters::from_json(
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vec!["butane", "pentane"],
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"./parameters/pcsaft/gross2001.json",
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None,
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IdentifierOption::Name,
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)
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.unwrap();
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let func = Arc::new(PcSaftFunctional::new(Arc::new(parameters)));
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let vle = PhaseEquilibrium::bubble_point(
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&func,
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300.0 * KELVIN,
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&arr1(&[0.5, 0.5]),
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None,
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None,
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Default::default(),
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)
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.unwrap();
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let bulk = vle.liquid();
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group.bench_function("butane_pentane_liquid", |b| {
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b.iter(|| pore.initialize(bulk, None, None).unwrap().solve(None))
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});
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let bulk = StateBuilder::new(&func)
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.temperature(300.0 * KELVIN)
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.partial_density(&(&vle.vapor().partial_density * 0.2))
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.build()
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.unwrap();
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group.bench_function("butane_pentane_vapor", |b| {
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b.iter(|| pore.initialize(&bulk, None, None).unwrap().solve(None))
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});
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}
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fn gc_pcsaft(c: &mut Criterion) {
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let mut group = c.benchmark_group("DFT_pore_gc_pcsaft");
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group.sample_size(20);
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let parameters = GcPcSaftFunctionalParameters::from_json_segments(
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&["butane"],
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"./parameters/pcsaft/gc_substances.json",
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"./parameters/pcsaft/sauer2014_hetero.json",
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None,
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IdentifierOption::Name,
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)
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.unwrap();
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let func = Arc::new(GcPcSaftFunctional::new(Arc::new(parameters)));
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let pore = Pore1D::new(
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Geometry::Cartesian,
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20.0 * ANGSTROM,
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ExternalPotential::LJ93 {
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sigma_ss: 3.0,
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epsilon_k_ss: 100.0,
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rho_s: 0.08,
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},
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None,
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None,
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);
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let vle = PhaseEquilibrium::pure(&func, 300.0 * KELVIN, None, Default::default()).unwrap();
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let bulk = vle.liquid();
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let solver = DFTSolver::new(None)
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.picard_iteration(None, None, Some(1e-5), None)
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.anderson_mixing(None, None, None, None, None);
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group.bench_function("butane_liquid", |b| {
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b.iter(|| {
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pore.initialize(bulk, None, None)
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.unwrap()
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.solve(Some(&solver))
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})
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});
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}
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criterion_group!(bench, fmt, pcsaft, gc_pcsaft);
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criterion_main!(bench);

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