Fix: do not overwrite the input k-point weights in ibz_kpoint#6552
Merged
dyzheng merged 1 commit intodeepmodeling:LTSfrom Oct 21, 2025
Merged
Fix: do not overwrite the input k-point weights in ibz_kpoint#6552dyzheng merged 1 commit intodeepmodeling:LTSfrom
ibz_kpoint#6552dyzheng merged 1 commit intodeepmodeling:LTSfrom
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mohanchen
reviewed
Sep 30, 2025
| // search in all k-poins. | ||
| for (int i = 0; i < nkstot; ++i) | ||
| { | ||
| if (!is_mp) { weight = wk[i]; } // use the input weight, instead of 1/nkstot |
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Is this a bug? It would be better to add an integrate test.
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Fix a bug that k-point reduction (
ibz_kpoint) overwrites the weights of k-points specified in the KPT file.