feos.dft

HelmholtzEnergyFunctional

Implementations of Helmholtz energy functionals for DFT.

HelmholtzEnergyFunctional
HelmholtzEnergyFunctional.pcsaft	PC-SAFT Helmholtz energy functional.
HelmholtzEnergyFunctional.gc_pcsaft(...[, ...])	(heterosegmented) group contribution PC-SAFT Helmholtz energy functional.
HelmholtzEnergyFunctional.pets(parameters, ...)	PeTS Helmholtz energy functional without simplifications for pure components.
HelmholtzEnergyFunctional.saftvrqmie(...[, ...])	SAFT-VRQ Mie Helmholtz energy functional.
HelmholtzEnergyFunctional.fmt(sigma, fmt_version)	Helmholtz energy functional for hard sphere systems.

Other data types

State(eos[, temperature, volume, density, ...])	A thermodynamic state at given conditions.
StateVec(states)	A list of states that provides convenient getters for properties of all the individual states.
PhaseEquilibrium	A thermodynamic two phase equilibrium state.
PhaseDiagram(phase_equilibria)	Phase diagram for a pure component or a binary mixture.
Contributions	Possible contributions that can be computed.
Verbosity	Level of detail in the iteration output.
FMTVersion	Different versions of fundamental measure theory.
DFTSolver([verbosity])	Settings for the DFT solver.

Interfaces

PlanarInterface	A one-dimensional density profile of a vapor-liquid or liquid-liquid interface.
SurfaceTensionDiagram(dia[, init_densities, ...])	Container structure for the efficient calculation of surface tension diagrams.

Adsorption

ExternalPotential	A collection of external potentials.
Geometry	Geometries of individual axes.
Pore1D(geometry, pore_size, potential[, ...])	Parameters required to specify a 1D pore.
Pore2D(system_size, angle, n_grid)
Pore3D(system_size, n_grid, coordinates, ...)	Parameters required to specify a 3D pore.
Adsorption1D	Container structure for adsorption isotherms in 1D pores.
Adsorption3D	Container structure for adsorption isotherms in 3D pores.

Solvation

PairCorrelation(bulk, test_particle, n_grid, ...)	Density profile and properties of a test particle system.
SolvationProfile(bulk, n_grid, coordinates, ...)	Density profile and properties of a solute in an inhomogeneous fluid.