feos.dft.Pore3D¶
- class feos.dft.Pore3D¶
Parameters required to specify a 3D pore.
- Parameters:
system_size ([SINumber; 3]) – The size of the unit cell.
angles ([Angle; 3]) – The angles of the unit cell or None if the unit cell is orthorombic
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.
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:
Methods
__init__()initialize(bulk[, density, external_potential])Initialize the pore for the given bulk state.
Attributes
pore_volumeThe pore volume using Helium at 298 K as reference.