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FeOs - A Framework for Equations of State and Classical Density Functional Theory
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cutoff_radius limit not necessary in structured (periodic) porous media? #202

Open RolfStierle opened 7 months ago

RolfStierle commented 7 months ago

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.

prehner commented 7 months ago

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.