feos 0.9.5

FeOs - A framework for equations of state and classical density functional theory.
Documentation 
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use crate::hard_sphere::HardSphereProperties;
use crate::pcsaft::parameters::PcSaftPars;
use feos_core::StateHD;
use num_dual::*;

pub struct HardChain;

impl HardChain {
    #[inline]
    pub fn helmholtz_energy_density<D: DualNum<f64> + Copy>(
        &self,
        parameters: &PcSaftPars,
        state: &StateHD<D>,
    ) -> D {
        let d = parameters.hs_diameter(state.temperature);
        let [zeta2, zeta3] = parameters.zeta(state.temperature, &state.partial_density, [2, 3]);
        let frac_1mz3 = -(zeta3 - 1.0).recip();
        let c = zeta2 * frac_1mz3 * frac_1mz3;
        let g_hs = d.map(|d| frac_1mz3 + d * c * 1.5 - d.powi(2) * c.powi(2) * (zeta3 - 1.0) * 0.5);
        state
            .partial_density
            .component_mul(&g_hs.map(|g| g.ln()))
            .dot(&(-parameters.m.map(|m| D::from(m - 1.0))))
    }
}

#[cfg(test)]
mod tests {
    use super::*;
    use crate::pcsaft::parameters::utils::{
        butane_parameters, propane_butane_parameters, propane_parameters,
    };
    use approx::assert_relative_eq;
    use nalgebra::dvector;

    #[test]
    fn helmholtz_energy() {
        let t = 250.0;
        let v = 1000.0;
        let n = 1.0;
        let s = StateHD::new(t, v, &dvector![n]);
        let a_rust = HardChain.helmholtz_energy_density(&propane_parameters().params, &s) * v;
        assert_relative_eq!(a_rust, -0.12402626171926148, epsilon = 1e-10);
    }

    #[test]
    fn mix() {
        let t = 250.0;
        let v = 2.5;
        let n = 1.0;
        let s = StateHD::new(t, v, &dvector![n]);
        let a1 = HardChain.helmholtz_energy_density(&propane_parameters().params, &s);
        let a2 = HardChain.helmholtz_energy_density(&butane_parameters().params, &s);
        let s1m = StateHD::new(t, v, &dvector![n, 0.0]);
        let a1m = HardChain.helmholtz_energy_density(&propane_butane_parameters().params, &s1m);
        let s2m = StateHD::new(t, v, &dvector![0.0, n]);
        let a2m = HardChain.helmholtz_energy_density(&propane_butane_parameters().params, &s2m);
        assert_relative_eq!(a1, a1m, epsilon = 1e-14);
        assert_relative_eq!(a2, a2m, epsilon = 1e-14);
    }
}