Reorder BEC reference values to match predicted BECs during training#1469
Merged
brucefan1983 merged 1 commit intobrucefan1983:masterfrom Apr 27, 2026
Merged
Reorder BEC reference values to match predicted BECs during training#1469brucefan1983 merged 1 commit intobrucefan1983:masterfrom
brucefan1983 merged 1 commit intobrucefan1983:masterfrom
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Summary
Fix #1468
Specifically, in the qNEP, the BEC-related reference values were not reordered together with the structures. As a result, during non-full-batch training, the reference BEC values could become mismatched with the predicted BEC values in
bec_train.out. This issue could also affect the BEC-related part of the training process itself.Modification
Updated the
reorder()logic insrc/main_nep/structure.cuAdded reordering for the BEC-related reference data so that it remains consistent with the reordered structures
Validation
After the fix, the BEC fitting accuracy is improved. The potential energy surface fitting accuracy shows no obvious change.