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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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Corrected pyhton interface
  • Loading branch information
@morteham @g-bauer
morteham authored and g-bauer committed Jul 3, 2023
commit 3f40debab68c7017a3ab5f9e1dc3cbb35149b2a2
11 changes: 3 additions & 8 deletions src/python/dft.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ use crate::pets::{PetsFunctional, PetsOptions};
#[cfg(feature = "saftvrqmie")]
use crate::saftvrqmie::python::PySaftVRQMieParameters;
#[cfg(feature = "saftvrqmie")]
use crate::saftvrqmie::{FeynmanHibbsOrder, SaftVRQMieFunctional, SaftVRQMieOptions};
use crate::saftvrqmie::{SaftVRQMieFunctional, SaftVRQMieOptions};

use feos_core::*;
use feos_dft::adsorption::*;
Expand Down Expand Up @@ -187,9 +187,6 @@ impl PyFunctionalVariant {
/// The specific variant of the FMT term. Defaults to FMTVersion.WhiteBear
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// fh_order : FeynmanHibbsOrder, optional
/// Which Feyman-Hibbs correction order to use. Defaults to FeynmanHibbsOrder.FH1.
/// Currently, only the first order is implemented.
/// inc_nonadd_term : bool, optional
/// Include non-additive correction to the hard-sphere reference. Defaults to True.
///
Expand All @@ -199,19 +196,17 @@ impl PyFunctionalVariant {
#[cfg(feature = "saftvrqmie")]
#[staticmethod]
#[pyo3(
signature = (parameters, fmt_version=FMTVersion::WhiteBear, max_eta=0.5, fh_order=FeynmanHibbsOrder::FH1, inc_nonadd_term=true),
text_signature = "(parameters, fmt_version, max_eta=0.5, fh_order, inc_nonadd_term=True)"
signature = (parameters, fmt_version=FMTVersion::WhiteBear, max_eta=0.5, inc_nonadd_term=true),
text_signature = "(parameters, fmt_version, max_eta=0.5, inc_nonadd_term=True)"
)]
fn saftvrqmie(
parameters: PySaftVRQMieParameters,
fmt_version: FMTVersion,
max_eta: f64,
fh_order: FeynmanHibbsOrder,
inc_nonadd_term: bool,
) -> Self {
let options = SaftVRQMieOptions {
max_eta,
fh_order,
inc_nonadd_term,
};
Self(Arc::new(
Expand Down
11 changes: 3 additions & 8 deletions src/python/eos.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@ use crate::pets::{Pets, PetsOptions};
#[cfg(feature = "saftvrqmie")]
use crate::saftvrqmie::python::PySaftVRQMieParameters;
#[cfg(feature = "saftvrqmie")]
use crate::saftvrqmie::{FeynmanHibbsOrder, SaftVRQMie, SaftVRQMieOptions};
use crate::saftvrqmie::{SaftVRQMie, SaftVRQMieOptions};
#[cfg(feature = "uvtheory")]
use crate::uvtheory::python::PyUVParameters;
#[cfg(feature = "uvtheory")]
Expand Down Expand Up @@ -243,9 +243,6 @@ impl PyEosVariant {
/// The parameters of the SAFT-VRQ Mie equation of state to use.
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// fh_order : FeynmanHibbsOrder, optional
/// Which Feyman-Hibbs correction order to use. Defaults to FeynmanHibbsOrder.FH1.
/// Currently, only the first order is implemented.
/// inc_nonadd_term : bool, optional
/// Include non-additive correction to the hard-sphere reference. Defaults to True.
///
Expand All @@ -257,18 +254,16 @@ impl PyEosVariant {
#[cfg(feature = "saftvrqmie")]
#[staticmethod]
#[pyo3(
signature = (parameters, max_eta=0.5, fh_order=FeynmanHibbsOrder::FH1, inc_nonadd_term=true),
text_signature = "(parameters, max_eta=0.5, fh_order, inc_nonadd_term=True)"
signature = (parameters, max_eta=0.5, inc_nonadd_term=true),
text_signature = "(parameters, max_eta=0.5, inc_nonadd_term=True)"
)]
fn saftvrqmie(
parameters: PySaftVRQMieParameters,
max_eta: f64,
fh_order: FeynmanHibbsOrder,
inc_nonadd_term: bool,
) -> Self {
let options = SaftVRQMieOptions {
max_eta,
fh_order,
inc_nonadd_term,
};
Self(Arc::new(EosVariant::SaftVRQMie(SaftVRQMie::with_options(
Expand Down
3 changes: 2 additions & 1 deletion src/saftvrqmie/python.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -35,10 +35,11 @@ impl PySaftVRQMieRecord {
epsilon_k: f64,
lr: f64,
la: f64,
fh: i32,
viscosity: Option<[f64; 4]>,
) -> Self {
Self(SaftVRQMieRecord::new(
m, sigma, epsilon_k, lr, la, viscosity, None, None,
m, sigma, epsilon_k, lr, la, fh, viscosity, None, None,
))
}

Expand Down