DFTSpecifications

feos_dft

Enum DFTSpecifications 

Source 
pub enum DFTSpecifications {
    ChemicalPotential,
    Moles {
        moles: Array1<f64>,
    },
    TotalMoles {
        total_moles: f64,
    },
}
Expand description

Common specifications for the grand potentials in a DFT calculation.

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ChemicalPotential

DFT with specified chemical potential.

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Moles

DFT with specified number of particles.

The solution is still a grand canonical density profile, but the chemical potentials are iterated together with the density profile to obtain a result with the specified number of particles.

Fields

§moles: Array1<f64>
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TotalMoles

DFT with specified total number of moles.

Fields

§total_moles: f64

Implementations§

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impl DFTSpecifications

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pub fn moles_from_profile<D: Dimension, F: HelmholtzEnergyFunctional>( profile: &DFTProfile<D, F>, ) -> Self
where D::Larger: Dimension<Smaller = D>,

Calculate the number of particles from the profile.

Call this after initializing the density profile to keep the number of particles constant in systems, where the number itself is difficult to obtain.

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pub fn total_moles_from_profile<D: Dimension, F: HelmholtzEnergyFunctional>( profile: &DFTProfile<D, F>, ) -> Self
where D::Larger: Dimension<Smaller = D>,

Calculate the number of particles from the profile.

Call this after initializing the density profile to keep the total number of particles constant in systems, e.g. to fix the equimolar dividing surface.

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impl<T> Any for T
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Calls U::from(self).

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const ALIGN: usize

The alignment of pointer.
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type Init = T

The type for initializers.
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unsafe fn init(init: <T as Pointable>::Init) -> usize

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impl<T> PropertiesAD for T

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fn vapor_pressure<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<1>, DualVec<f64, f64, Const<P>>>,

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fn equilibrium_liquid_density<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, ) -> Result<(Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, Quantity<DualVec<f64, f64, Const<P>>, <TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, ATerm>>>>>>> as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>), FeosError>
where Self: Residual<Const<1>, DualVec<f64, f64, Const<P>>>,

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fn liquid_density<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, pressure: Quantity<f64, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, ATerm>>>>>>> as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<1>, DualVec<f64, f64, Const<P>>>,

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fn bubble_point_pressure<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, pressure: Option<Quantity<f64, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>>, liquid_molefracs: Matrix<f64, Const<2>, Const<1>, ArrayStorage<f64, 2, 1>>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<2>, DualVec<f64, f64, Const<P>>>,

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fn dew_point_pressure<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, pressure: Option<Quantity<f64, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>>, vapor_molefracs: Matrix<f64, Const<2>, Const<1>, ArrayStorage<f64, 2, 1>>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<2>, DualVec<f64, f64, Const<P>>>,

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impl<T> Same for T

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type Output = T

Should always be Self
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impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

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fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more
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fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).
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fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.
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fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.
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impl<T, U> TryFrom<U> for T
where U: Into<T>,

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type Error = Infallible

The type returned in the event of a conversion error.
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fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
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impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

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type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
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fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.