get correct virial for heat current #274
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Owner
brucefan1983
commented
Sep 16, 2022
•
brucefan1983
commented
- The heat current as calculated from the virial was incorrect for small box NEP MD (box length in periodic direction smaller than trwice of the cutoff). Now it is corrected.
- Only the per-atom virial is changed. The total virial and stress are not affected. (Tested)
- To solve this issue: virial for "small-box version of NEP" are not suitable for heat current #273
- Also detecct some bad inputs regarding the box size.
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