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Make FMT functional more flexible w.r.t. the shape of the weight functions (#31)
* Make FMT functional more flexible * change return type to enum * update changelog
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‎CHANGELOG.md‎

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@@ -8,6 +8,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
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### Added
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- Added getters for the fields of `Pore1D` in Python. [#30](https://github.com/feos-org/feos-dft/pull/30)
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### Changed
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- Made FMT functional more flexible w.r.t. the shape of the weight functions. [#31](https://github.com/feos-org/feos-dft/pull/31)
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## [0.2.0] - 2022-04-12
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### Added
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- Added `grand_potential_density` getter for DFT profiles in Python. [#22](https://github.com/feos-org/feos-dft/pull/22)

‎Cargo.toml‎

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@@ -2,7 +2,7 @@
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name = "feos-dft"
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version = "0.2.0"
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authors = ["Philipp Rehner <prehner@ethz.ch>"]
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edition = "2018"
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edition = "2021"
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license = "MIT OR Apache-2.0"
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description = "Generic classical DFT implementations for the `feos` project."
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homepage = "https://github.com/feos-org"

‎src/functional.rs‎

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@@ -123,9 +123,11 @@ impl<T: HelmholtzEnergyFunctional> EquationOfState for DFT<T> {
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pub enum MoleculeShape<'a> {
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/// For spherical molecules, the number of components.
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Spherical(usize),
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/// For non-spherical molecules in a homosegmented approach, the chain length parameter $m$.
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/// For non-spherical molecules in a homosegmented approach, the
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/// chain length parameter $m$.
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NonSpherical(&'a Array1<f64>),
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/// For non-spherical molecules in a heterosegmented approach, the component index for every segment.
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/// For non-spherical molecules in a heterosegmented approach,
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/// the component index for every segment.
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Heterosegmented(&'a Array1<usize>),
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}
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‎src/fundamental_measure_theory.rs‎

Lines changed: 47 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -14,11 +14,36 @@ use std::rc::Rc;
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const PI36M1: f64 = 1.0 / (36.0 * PI);
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const N3_CUTOFF: f64 = 1e-5;
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/// Different monomer shapes for FMT.
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pub enum MonomerShape<'a, N> {
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/// For spherical monomers, the number of components.
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Spherical(usize),
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/// For non-spherical molecules in a homosegmented approach, the
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/// chain length parameter $m$.
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NonSpherical(&'a Array1<N>),
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/// For non-spherical molecules in a heterosegmented approach,
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/// the geometry factors for every segment.
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Heterosegmented([Array1<N>; 4]),
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}
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/// Properties of (generalized) hard sphere systems.
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pub trait FMTProperties {
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fn component_index(&self) -> Array1<usize>;
20-
fn chain_length(&self) -> Array1<f64>;
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fn monomer_shape<N: DualNum<f64>>(&self, temperature: N) -> MonomerShape<N>;
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fn hs_diameter<N: DualNum<f64>>(&self, temperature: N) -> Array1<N>;
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35+
fn geometry_coefficients<N: DualNum<f64>>(&self, temperature: N) -> [Array1<N>; 4] {
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match self.monomer_shape(temperature) {
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MonomerShape::Spherical(n) => {
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let m = Array1::ones(n);
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[m.clone(), m.clone(), m.clone(), m]
40+
}
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MonomerShape::NonSpherical(m) => {
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[m.to_owned(), m.to_owned(), m.to_owned(), m.to_owned()]
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}
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MonomerShape::Heterosegmented(g) => g,
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}
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}
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}
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/// Different versions of fundamental measure theory
@@ -60,8 +85,8 @@ impl<P> FMTContribution<P> {
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impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTContribution<P> {
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fn weight_functions(&self, temperature: N) -> WeightFunctionInfo<N> {
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let r = self.properties.hs_diameter(temperature) * 0.5;
63-
let m = self.properties.chain_length();
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match (self.version, m.len()) {
88+
let [c0, c1, c2, c3] = self.properties.geometry_coefficients(temperature);
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match (self.version, r.len()) {
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(FMTVersion::WhiteBear | FMTVersion::AntiSymWhiteBear, 1) => {
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WeightFunctionInfo::new(self.properties.component_index(), false).extend(
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vec![
@@ -70,8 +95,9 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
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WeightFunctionShape::DeltaVec,
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]
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.into_iter()
73-
.map(|s| WeightFunction {
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prefactor: self.properties.chain_length().mapv(|m| m.into()),
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.zip([c2, c3.clone(), c3])
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.map(|(s, c)| WeightFunction {
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prefactor: c,
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kernel_radius: r.clone(),
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shape: s,
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})
@@ -83,54 +109,54 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
83109
WeightFunctionInfo::new(self.properties.component_index(), false)
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.add(
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WeightFunction {
86-
prefactor: Zip::from(&m)
112+
prefactor: Zip::from(&c0)
87113
.and(&r)
88-
.map_collect(|&m, &r| r.powi(-2) * m / (4.0 * PI)),
114+
.map_collect(|&c, &r| r.powi(-2) * c / (4.0 * PI)),
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kernel_radius: r.clone(),
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shape: WeightFunctionShape::Delta,
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},
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true,
93119
)
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.add(
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WeightFunction {
96-
prefactor: Zip::from(&m)
122+
prefactor: Zip::from(&c1)
97123
.and(&r)
98-
.map_collect(|&m, &r| r.recip() * m / (4.0 * PI)),
124+
.map_collect(|&c, &r| r.recip() * c / (4.0 * PI)),
99125
kernel_radius: r.clone(),
100126
shape: WeightFunctionShape::Delta,
101127
},
102128
true,
103129
)
104130
.add(
105131
WeightFunction {
106-
prefactor: m.mapv(|m| m.into()),
132+
prefactor: c2,
107133
kernel_radius: r.clone(),
108134
shape: WeightFunctionShape::Delta,
109135
},
110136
true,
111137
)
112138
.add(
113139
WeightFunction {
114-
prefactor: m.mapv(|m| m.into()),
140+
prefactor: c3.clone(),
115141
kernel_radius: r.clone(),
116142
shape: WeightFunctionShape::Theta,
117143
},
118144
true,
119145
)
120146
.add(
121147
WeightFunction {
122-
prefactor: Zip::from(&m)
148+
prefactor: Zip::from(&c3)
123149
.and(&r)
124-
.map_collect(|&m, &r| r.recip() * m / (4.0 * PI)),
150+
.map_collect(|&c, &r| r.recip() * c / (4.0 * PI)),
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kernel_radius: r.clone(),
126152
shape: WeightFunctionShape::DeltaVec,
127153
},
128154
true,
129155
)
130156
.add(
131157
WeightFunction {
132-
prefactor: m.mapv(|m| m.into()),
133-
kernel_radius: r.clone(),
158+
prefactor: c3,
159+
kernel_radius: r,
134160
shape: WeightFunctionShape::DeltaVec,
135161
},
136162
true,
@@ -145,8 +171,9 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
145171
WeightFunctionShape::Theta,
146172
]
147173
.into_iter()
148-
.map(|s| WeightFunction {
149-
prefactor: self.properties.chain_length().mapv(|m| m.into()),
174+
.zip(self.properties.geometry_coefficients(temperature))
175+
.map(|(s, c)| WeightFunction {
176+
prefactor: c,
150177
kernel_radius: r.clone(),
151178
shape: s,
152179
})
@@ -165,7 +192,7 @@ impl<P: FMTProperties, N: DualNum<f64>> FunctionalContributionDual<N> for FMTCon
165192
let pure_component_weighted_densities = matches!(
166193
self.version,
167194
FMTVersion::WhiteBear | FMTVersion::AntiSymWhiteBear
168-
) && self.properties.chain_length().len() == 1;
195+
) && self.properties.component_index().len() == 1;
169196

170197
// scalar weighted densities
171198
let (n2, n3) = if pure_component_weighted_densities {
@@ -270,8 +297,8 @@ impl FMTProperties for HardSphereProperties {
270297
Array1::from_shape_fn(self.sigma.len(), |i| i)
271298
}
272299

273-
fn chain_length(&self) -> Array1<f64> {
274-
Array::ones(self.sigma.len())
300+
fn monomer_shape<N>(&self, _: N) -> MonomerShape<N> {
301+
MonomerShape::Spherical(self.sigma.len())
275302
}
276303

277304
fn hs_diameter<N: DualNum<f64>>(&self, _: N) -> Array1<N> {

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