feos.dft.PairCorrelation¶
- class feos.dft.PairCorrelation(bulk, test_particle, n_grid, width)¶
Density profile and properties of a test particle system.
- Parameters:
bulk (State) – The bulk state in equilibrium with the profile.
test_particle (int) – The index of the test particle.
n_grid (int) – The number of grid points.
width (SINumber) – The width of the system.
- Return type:
Methods
__init__()entropy(contributions)Calculate the entropy of the inhomogeneous system.
entropy_density(contributions)Calculate the entropy density of the inhomogeneous system.
internal_energy(contributions)Calculate the internal energy of the inhomogeneous system.
residual([log])Calculate the residual for the given profile.
solve([solver, debug])Solve the profile in-place.
Attributes
bulkdensitydn_dmudn_dpdn_dtdrho_dmudrho_dpdrho_dtexternal_potentialfunctional_derivativegrand_potential_densitymolespair_correlation_functionrself_solvation_free_energysolver_logstructure_factortemperaturetotal_molesweighted_densities