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cutoff_radius limit not necessary in structured (periodic) porous media?

Open RolfStierle opened this issue 2 years ago • 1 comments

https://github.com/feos-org/feos/blob/01d82386b4f34daf4a607fe8aaab637b6d7cce22/feos-dft/src/adsorption/pore3d.rs#L140

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.

RolfStierle avatar Nov 24 '23 11:11 RolfStierle

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.

prehner avatar Nov 24 '23 11:11 prehner