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cutoff_radius limit not necessary in structured (periodic) porous media? #202

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cutoff_radius limit not necessary in structured (periodic) porous media?#202
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DFTDFT related feature or issuehelp wantedExtra attention is needed

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@RolfStierle
RolfStierle
opened on Nov 24, 2023

feos/feos-dft/src/adsorption/pore3d.rs

Line 140 in 01d8238

if system_size.iter().any(|&s| s < 2.0 * cutoff_radius) {

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.

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