Use switching function for Coulomb prior#287
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RaulPPelaez merged 3 commits intotorchmd:mainfrom Feb 20, 2024
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I think the test failure was caused by #286. It's also failing on the main branch. |
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Fixed in main now |
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Looks good to me. This invalidates checkpoints using the Coulomb prior. I get that it is for the better but it is starting to happen a lot. |
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I added the versioning functionality in #288 |
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I don't think anyone has ever used the Coulomb prior. It just didn't work very well. I wouldn't worry about breaking compatibility with it. |
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Tests are passing now. |
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Originally I scaled the Coulomb prior by$\text{erfc}(\alpha r)$ to reduce its effect at short distances. It turned out this didn't work well because it was still too short ranged. Even at distances of only 1-2 A there was already a large component of Coulomb energy. I changed it to a cosine switching function which works much better.