feos.dft.ExternalPotential.FreeEnergyAveraged¶
- static ExternalPotential.FreeEnergyAveraged(coordinates, sigma_ss, epsilon_k_ss, pore_center, system_size, n_grid, cutoff_radius=None)¶
Free-energy averaged potential
for details see: J. Eller, J. Gross (2021)
- Parameters:
coordinates (SIArray2) – The positions of all interaction sites in the solid.
sigma_ss (numpy.ndarray[float]) – The size parameters of all interaction sites.
epsilon_k_ss (numpy.ndarray[float]) – The energy parameter of all interaction sites.
pore_center ([SINumber; 3]) – The cartesian coordinates of the center of the pore
system_size ([SINumber; 3]) – The size of the unit cell.
n_grid ([int; 2]) – The number of grid points in each direction.
cutoff_radius (float, optional) – The cutoff used in the calculation of fluid/wall interactions.
- Return type: