feos.dft.PairCorrelation¶
- class feos.dft.PairCorrelation¶
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
bulk
density
dn_dmu
dn_dp
dn_dt
drho_dmu
drho_dp
drho_dt
external_potential
functional_derivative
grand_potential_density
moles
pair_correlation_function
r
self_solvation_free_energy
solver_log
structure_factor
temperature
total_moles
weighted_densities