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Support for second order Feynman-Hibbs corrections using the SAFT-VRQ Mie EOS #160

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Merged
g-bauer merged 8 commits into from
Jul 3, 2023
Merged

Support for second order Feynman-Hibbs corrections using the SAFT-VRQ Mie EOS #160

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3f3f635
Added support for FH0 and FH2
morteham Jun 8, 2023
44036a5
Tested mixtures with FH2
morteham Jun 8, 2023
04abb64
Use Feynman-Hibbs order stored in SaftVRQMieParameters
morteham Jun 10, 2023
3f40deb
Corrected pyhton interface
morteham Jun 10, 2023
44b7907
Corrected parameter paths
morteham Jun 10, 2023
a6f1cc2
Added test case for FH2
morteham Jun 10, 2023
b2e2db6
Added explicit integer values for variants in FeynmanHibbsOrder (same…
g-bauer Jun 26, 2023
8bd33d1
Rebase on PR that makes parameter construction fallible
g-bauer Jun 26, 2023
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Tested mixtures with FH2
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@morteham @g-bauer
morteham authored and g-bauer committed Jul 3, 2023
commit 44036a5d0f965bcb04ad09c6105b2fe808719881
29 changes: 20 additions & 9 deletions src/saftvrqmie/eos/dispersion.rs
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -790,13 +790,24 @@ mod tests {
let disp = Dispersion {
parameters: h2_ne_fh1(),
};
let a_ref = [
-4.4340438372333235,
-2.1563424617699911,
-1.4211021562556054,
-1.0581654195146963,
-0.84210863940206726,
];
let mut a_ref = [0.0; 5];
if FH_ORDER == 1 {
a_ref = [
-4.4340438372333235,
-2.1563424617699911,
-1.4211021562556054,
-1.0581654195146963,
-0.84210863940206726,
];
} else if FH_ORDER == 2 {
a_ref = [
-4.319932383710704,
-2.138549258896613,
-1.4153366793223225,
-1.0556128125530364,
-0.840761876536818,
];
}
let na = 6.02214076e23;
let n = [Dual2::from_re(1.1 * na), Dual2::from_re(1.0 * na)];
let v = Dual2::from_re(1.0e26).derive();
Expand All @@ -805,14 +816,14 @@ mod tests {
let state = StateHD::new(t, v, arr1(&n));
let a_disp = disp.helmholtz_energy(&state) / na;
dbg!(it);
assert_relative_eq!(a_disp.re(), a, epsilon = 1e-7);
assert_relative_eq!(a_disp.re(), a, epsilon = 5e-7);
}
let t = Dual2::from_re(30.0).derive();
let v = Dual2::from_re(1.0e26 * 2.0).derive();
let n = [Dual2::from_re(2.2 * na), Dual2::from_re(2.0 * na)];
let state = StateHD::new(t, v, arr1(&n));
let a_disp = disp.helmholtz_energy(&state) / na;
assert_relative_eq!(a_disp.re(), a_ref[0] * 2.0, epsilon = 1e-7);
assert_relative_eq!(a_disp.re(), a_ref[0] * 2.0, epsilon = 5e-7);
}

#[cfg(feature = "dft")]
Expand Down
12 changes: 10 additions & 2 deletions src/saftvrqmie/eos/hard_sphere.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -344,7 +344,11 @@ mod tests {
let s = StateHD::new(t, v, arr1(&[n]));
let a_rust = hs.helmholtz_energy(&s);
dbg!(a_rust / na);
assert_relative_eq!(a_rust / na, 0.54586730268029837, epsilon = 5e-7);
if FH_ORDER == 1 {
assert_relative_eq!(a_rust / na, 0.54586730268029837, epsilon = 5e-7);
} else if FH_ORDER == 2 {
assert_relative_eq!(a_rust / na, 0.5934447545083482, epsilon = 5e-7);
}
}

#[test]
Expand All @@ -360,6 +364,10 @@ mod tests {
let a_rust = hs.helmholtz_energy(&s);
dbg!(a_rust / na);
// non-additive: 1.8249307925054206
assert_relative_eq!(a_rust / na, 1.8074833133403905, epsilon = 5e-7);
if FH_ORDER == 1 {
assert_relative_eq!(a_rust / na, 1.8074833133403905, epsilon = 5e-7);
} else if FH_ORDER == 2 {
assert_relative_eq!(a_rust / na, 1.898534632022848, epsilon = 5e-7);
}
}
}