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This is a bit of a sensitive topic as the grand potential is the most important property describing open inhomogeneous systems. Therefore it should work in all circumstances including heterosegmented DFT (whether the chains are fused or not is irrelevant). What I wonder is: is there ever a need for a residual grand potential density? I assume to factor out some ideal gas pressure in a non-equilibrium application? In any way we shouldn't have two functions for the same purpose. For the functions in // calculate grand potential density
let omega = self
.profile
.integrate(&self.profile.dft.grand_potential_density(
self.profile.temperature,
&self.profile.density,
&self.profile.convolver,
)?);These instances should be changed, when there is a simpler way available. |
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* Release v0.2.0 * Add additional dual numbers for crit point calculation * change dependency to github * moved creation of python module to build_wheel crate * back to github * use StateVec in SurfaceTensionDiagram * fix python macro * update Cargo.toml * Add density as additional parameter to DFTProfile::new() (#24) * Add density as additional parameter to DFTProfile::new() * Fix calculation of pore volume * update changelog * Less redundant approach to the `DFT` wrapper struct (#27) * Add optional field cutoff_radius to FEA Potential (#25) * Tangential pressure (#22) * Tangential pressure * fix python getters * remove partially duplicate grand_potential getter Co-authored-by: Philipp Rehner <prehner@ethz.ch> * update changelog and version number * udpate feos-core dependency Co-authored-by: Rolf Stierle <RolfStierle@users.noreply.github.com>
Added grand potential density and grand potential to
DFT<T>and Python interface. Allows accessing the grand potential density for a density profile.