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Add ideal gas contribution to DFT calculations #10

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prehner merged 2 commits into from
Feb 14, 2022
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Add ideal gas contribution to DFT calculations #10

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5f83f5f
add ideal_gas getter to HelmholtzEnergyFunctional
prehner Feb 14, 2022
22b1e2c
Add ideal gas contribution to DFT calculations
prehner Feb 14, 2022
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add ideal_gas getter to HelmholtzEnergyFunctional
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@prehner
prehner committed Feb 14, 2022
commit 5f83f5feee7526aea3382e3f18f67292b2024a30
32 changes: 31 additions & 1 deletion src/functional.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -4,14 +4,15 @@ use crate::ideal_chain_contribution::IdealChainContribution;
use crate::weight_functions::{WeightFunction, WeightFunctionInfo, WeightFunctionShape};
use feos_core::{
Contributions, EosResult, EosUnit, EquationOfState, HelmholtzEnergy, HelmholtzEnergyDual,
MolarWeight, StateHD,
IdealGasContribution, IdealGasContributionDual, MolarWeight, StateHD,
};
use ndarray::*;
use num_dual::*;
use petgraph::graph::{Graph, UnGraph};
use petgraph::visit::EdgeRef;
use petgraph::Directed;
use quantity::{QuantityArray, QuantityArray1, QuantityScalar};
use std::fmt;
use std::ops::{AddAssign, MulAssign};
use std::rc::Rc;

Expand Down Expand Up @@ -54,6 +55,19 @@ impl<T: MolarWeight<U>, U: EosUnit> MolarWeight<U> for DFT<T> {
}
}

struct DefaultIdealGasContribution();
impl<D: DualNum<f64>> IdealGasContributionDual<D> for DefaultIdealGasContribution {
fn de_broglie_wavelength(&self, _: D, components: usize) -> Array1<D> {
Array1::zeros(components)
}
}

impl fmt::Display for DefaultIdealGasContribution {
fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
write!(f, "Ideal gas (default)")
}
}

impl<T: HelmholtzEnergyFunctional> EquationOfState for DFT<T> {
fn components(&self) -> usize {
self.component_index[self.component_index.len() - 1] + 1
Expand Down Expand Up @@ -107,6 +121,10 @@ impl<T: HelmholtzEnergyFunctional> EquationOfState for DFT<T> {
));
res
}

fn ideal_gas(&self) -> &dyn IdealGasContribution {
self.functional.ideal_gas()
}
}

/// A general Helmholtz energy functional.
Expand All @@ -125,6 +143,18 @@ pub trait HelmholtzEnergyFunctional: Sized {
/// equation of state anyways).
fn compute_max_density(&self, moles: &Array1<f64>) -> f64;

/// Return the ideal gas contribution.
///
/// Per default this function returns an ideal gas contribution
/// in which the de Broglie wavelength is 1 for every component.
/// Therefore, the correct ideal gas pressure is obtained even
/// with no explicit ideal gas term. If a more detailed model is
/// required (e.g. for the calculation of internal energies) this
/// function has to be overwritten.
fn ideal_gas(&self) -> &dyn IdealGasContribution {
&DefaultIdealGasContribution()
}

/// Overwrite this, if the functional consists of heterosegmented chains.
fn bond_lengths(&self, _temperature: f64) -> UnGraph<(), f64> {
Graph::with_capacity(0, 0)
Expand Down