feos.dft.Pore3D¶

class feos.dft.Pore3D(system_size, n_grid, coordinates, sigma_ss, epsilon_k_ss, angles=None, potential_cutoff=None, cutoff_radius=None)¶

Parameters required to specify a 3D pore.

Parameters:

system_size ([SINumber; 3]) – The size of the unit cell.
n_grid ([int; 3]) – The number of grid points in each direction.
coordinates (numpy.ndarray[float]) – 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.
angles ([Angle; 3], optional) – The angles of the unit cell or None if the unit cell is orthorombic
potential_cutoff (float, optional) – Maximum value for the external potential.
cutoff_radius (SINumber, optional) – The cutoff radius for the calculation of solid-fluid interactions.

Return type:

Pore3D

Methods

`__init__`()
`initialize`(bulk[, density, external_potential])	Initialize the pore for the given bulk state.

Attributes

pore_volume

The pore volume using Helium at 298 K as reference.