Implement correction to S-Pulay force and stress #409
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We were missing a contribution to the force and stress that comes from the Lagrange multiplier used to maintain electron number. This has now been implemented.
davidbowler
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area: main-source
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The failed test is a direct result of the bug fix which has changed the stress! I need to post a replacement reference output. |
The bugfix corrects erroneous stress so the reference values need updating
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Fixed by adding an updated reference file (with correct stress) |
tsuyoshi38
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Mar 28, 2025
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tsuyoshi38
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tsuyoshi38
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With the correction, the constant of motion in NVE simulations with O(N) behaves much better. Thank you very much!
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We were missing a contribution to the force and stress that comes from the Lagrange multiplier used to maintain electron number. This has now been implemented.