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Make FMT functional more flexible w.r.t. the shape of the weight functions #31

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prehner merged 3 commits into from
Jun 10, 2022
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Make FMT functional more flexible w.r.t. the shape of the weight functions #31

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0fe5201
Make FMT functional more flexible
prehner Jun 6, 2022
2cd5d83
change return type to enum
prehner Jun 10, 2022
dce23d9
update changelog
prehner Jun 10, 2022
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3 changes: 3 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -8,6 +8,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
### Added
- Added getters for the fields of `Pore1D` in Python. [#30](https://github.com/feos-org/feos-dft/pull/30)

### Changed
- Made FMT functional more flexible w.r.t. the shape of the weight functions. [#31](https://github.com/feos-org/feos-dft/pull/31)

## [0.2.0] - 2022-04-12
### Added
- Added `grand_potential_density` getter for DFT profiles in Python. [#22](https://github.com/feos-org/feos-dft/pull/22)
Expand Down
2 changes: 1 addition & 1 deletion Cargo.toml
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Expand Up @@ -2,7 +2,7 @@
name = "feos-dft"
version = "0.2.0"
authors = ["Philipp Rehner <prehner@ethz.ch>"]
edition = "2018"
edition = "2021"
license = "MIT OR Apache-2.0"
description = "Generic classical DFT implementations for the `feos` project."
homepage = "https://github.com/feos-org"
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6 changes: 4 additions & 2 deletions src/functional.rs
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Expand Up @@ -123,9 +123,11 @@ impl<T: HelmholtzEnergyFunctional> EquationOfState for DFT<T> {
pub enum MoleculeShape<'a> {
/// For spherical molecules, the number of components.
Spherical(usize),
/// For non-spherical molecules in a homosegmented approach, the chain length parameter $m$.
/// For non-spherical molecules in a homosegmented approach, the
/// chain length parameter $m$.
NonSpherical(&'a Array1<f64>),
/// For non-spherical molecules in a heterosegmented approach, the component index for every segment.
/// For non-spherical molecules in a heterosegmented approach,
/// the component index for every segment.
Heterosegmented(&'a Array1<usize>),
}

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67 changes: 47 additions & 20 deletions src/fundamental_measure_theory.rs
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Expand Up @@ -14,11 +14,36 @@ use std::rc::Rc;
const PI36M1: f64 = 1.0 / (36.0 * PI);
const N3_CUTOFF: f64 = 1e-5;

/// Different monomer shapes for FMT.
pub enum MonomerShape<'a, N> {
/// For spherical monomers, the number of components.
Spherical(usize),
/// For non-spherical molecules in a homosegmented approach, the
/// chain length parameter $m$.
NonSpherical(&'a Array1<N>),
/// For non-spherical molecules in a heterosegmented approach,
/// the geometry factors for every segment.
Heterosegmented([Array1<N>; 4]),
}

/// Properties of (generalized) hard sphere systems.
pub trait FMTProperties {
fn component_index(&self) -> Array1<usize>;
fn chain_length(&self) -> Array1<f64>;
fn monomer_shape<N: DualNum<f64>>(&self, temperature: N) -> MonomerShape<N>;
fn hs_diameter<N: DualNum<f64>>(&self, temperature: N) -> Array1<N>;

fn geometry_coefficients<N: DualNum<f64>>(&self, temperature: N) -> [Array1<N>; 4] {
match self.monomer_shape(temperature) {
MonomerShape::Spherical(n) => {
let m = Array1::ones(n);
[m.clone(), m.clone(), m.clone(), m]
}
MonomerShape::NonSpherical(m) => {
[m.to_owned(), m.to_owned(), m.to_owned(), m.to_owned()]
}
MonomerShape::Heterosegmented(g) => g,
}
}
}

/// Different versions of fundamental measure theory
Expand Down Expand Up @@ -60,8 +85,8 @@ impl<P> FMTContribution<P> {
impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTContribution<P> {
fn weight_functions(&self, temperature: N) -> WeightFunctionInfo<N> {
let r = self.properties.hs_diameter(temperature) * 0.5;
let m = self.properties.chain_length();
match (self.version, m.len()) {
let [c0, c1, c2, c3] = self.properties.geometry_coefficients(temperature);
match (self.version, r.len()) {
(FMTVersion::WhiteBear | FMTVersion::AntiSymWhiteBear, 1) => {
WeightFunctionInfo::new(self.properties.component_index(), false).extend(
vec![
Expand All @@ -70,8 +95,9 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
WeightFunctionShape::DeltaVec,
]
.into_iter()
.map(|s| WeightFunction {
prefactor: self.properties.chain_length().mapv(|m| m.into()),
.zip([c2, c3.clone(), c3])
.map(|(s, c)| WeightFunction {
prefactor: c,
kernel_radius: r.clone(),
shape: s,
})
Expand All @@ -83,54 +109,54 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
WeightFunctionInfo::new(self.properties.component_index(), false)
.add(
WeightFunction {
prefactor: Zip::from(&m)
prefactor: Zip::from(&c0)
.and(&r)
.map_collect(|&m, &r| r.powi(-2) * m / (4.0 * PI)),
.map_collect(|&c, &r| r.powi(-2) * c / (4.0 * PI)),
kernel_radius: r.clone(),
shape: WeightFunctionShape::Delta,
},
true,
)
.add(
WeightFunction {
prefactor: Zip::from(&m)
prefactor: Zip::from(&c1)
.and(&r)
.map_collect(|&m, &r| r.recip() * m / (4.0 * PI)),
.map_collect(|&c, &r| r.recip() * c / (4.0 * PI)),
kernel_radius: r.clone(),
shape: WeightFunctionShape::Delta,
},
true,
)
.add(
WeightFunction {
prefactor: m.mapv(|m| m.into()),
prefactor: c2,
kernel_radius: r.clone(),
shape: WeightFunctionShape::Delta,
},
true,
)
.add(
WeightFunction {
prefactor: m.mapv(|m| m.into()),
prefactor: c3.clone(),
kernel_radius: r.clone(),
shape: WeightFunctionShape::Theta,
},
true,
)
.add(
WeightFunction {
prefactor: Zip::from(&m)
prefactor: Zip::from(&c3)
.and(&r)
.map_collect(|&m, &r| r.recip() * m / (4.0 * PI)),
.map_collect(|&c, &r| r.recip() * c / (4.0 * PI)),
kernel_radius: r.clone(),
shape: WeightFunctionShape::DeltaVec,
},
true,
)
.add(
WeightFunction {
prefactor: m.mapv(|m| m.into()),
kernel_radius: r.clone(),
prefactor: c3,
kernel_radius: r,
shape: WeightFunctionShape::DeltaVec,
},
true,
Expand All @@ -145,8 +171,9 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
WeightFunctionShape::Theta,
]
.into_iter()
.map(|s| WeightFunction {
prefactor: self.properties.chain_length().mapv(|m| m.into()),
.zip(self.properties.geometry_coefficients(temperature))
.map(|(s, c)| WeightFunction {
prefactor: c,
kernel_radius: r.clone(),
shape: s,
})
Expand All @@ -165,7 +192,7 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
let pure_component_weighted_densities = matches!(
self.version,
FMTVersion::WhiteBear | FMTVersion::AntiSymWhiteBear
) && self.properties.chain_length().len() == 1;
) && self.properties.component_index().len() == 1;

// scalar weighted densities
let (n2, n3) = if pure_component_weighted_densities {
Expand Down Expand Up @@ -270,8 +297,8 @@ impl FMTProperties for HardSphereProperties {
Array1::from_shape_fn(self.sigma.len(), |i| i)
}

fn chain_length(&self) -> Array1<f64> {
Array::ones(self.sigma.len())
fn monomer_shape<N>(&self, _: N) -> MonomerShape<N> {
MonomerShape::Spherical(self.sigma.len())
}

fn hs_diameter<N: DualNum<f64>>(&self, _: N) -> Array1<N> {
Expand Down