cutoff_radius limit not necessary in structured (periodic) porous media?
RolfStierle opened this issue · comments
Rolf Stierle commented
feos/feos-dft/src/adsorption/pore3d.rs
Line 140 in 01d8238
For periodic porous media, wouldn't we want to include the molecular interactions of the periodic images, since the porous media is also periodic? This would make this check obsolete.
Philipp Rehner commented
Yes, but currently FeOs only determines the closest periodic image for every solid atom rather than every periodic image within the cutoff. When this is fixed, the check becomes obsolete.