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cutoff_radius limit not necessary in structured (periodic) porous media? #202
Description
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.
Activity
prehner commentedon Nov 24, 2023
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.