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Fix issue with stress and forces in O(N) calculations #408

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davidbowler opened this issue Mar 20, 2025 · 1 comment
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Fix issue with stress and forces in O(N) calculations #408

davidbowler opened this issue Mar 20, 2025 · 1 comment
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@davidbowler
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area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness priority: major time: days type: maintenance Refactoring, updating etc
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Release v1.5

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@davidbowler
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There is an inconsistency between the analytic and numerical stress when performing O(N) calculations. I am pretty confident that I have tracked this down to a missing term in the S-Pulay force and stress (the effect on forces is small, around 1%, while the effect on stress is very large for small L matrix cutoffs).
@davidbowler davidbowler added area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness priority: major time: days type: maintenance Refactoring, updating etc labels Mar 20, 2025
@davidbowler davidbowler added this to the Release v1.5 milestone Mar 20, 2025
@davidbowler davidbowler self-assigned this Mar 20, 2025
@davidbowler
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Closed by #409

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area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness priority: major time: days type: maintenance Refactoring, updating etc
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Release v1.5
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