Entropy scaling correlation functions for mixtures#323
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g-bauer merged 3 commits intofeos-org:mainfrom Dec 4, 2025
Merged
Entropy scaling correlation functions for mixtures#323g-bauer merged 3 commits intofeos-org:mainfrom
g-bauer merged 3 commits intofeos-org:mainfrom
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Thanks! Is this a fix for something that went wrong from 0.8.0 to 0.9.0 (the conversion from ndarray to nalgebra in this case) or something that was just not used so far? I'm a bit lost. |
Contributor
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Yeah this basically broke when rewriting it from ndarray to nalgebra: let m = (x * &self.params.m).sum(); // <--- was: (*) does matmul, not component_mul in nalgebra
let m = x.dot(&self.params.m); // <--- should be the dot productChanging We currently only test pure systems and hence this error was not caught. |
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December 4, 2025 13:45
self-diffusion) corrected to be able to calculate mixtures.
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The PC-SAFT entropy scaling correlation functions handle mixtures correctly: parameter "mixing" corrected.