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Cell optimisation without neutral atom potential can fail #230

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davidbowler opened this issue Jul 31, 2023 · 0 comments
Open

Cell optimisation without neutral atom potential can fail #230

davidbowler opened this issue Jul 31, 2023 · 0 comments
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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: minor time: days type: bug
Milestone
Release v1.5

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@davidbowler
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The Ewald routines which are only called when the neutral atom potential is not used are not updated when the cell size is changed, which leads to incorrect results and can lead to crashes. We need a new routine to recalculate the various contributions.
@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: minor time: days type: bug labels Jul 31, 2023
@davidbowler davidbowler added this to the Release v1.3 milestone Jul 31, 2023
@davidbowler davidbowler self-assigned this Jul 31, 2023
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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: minor time: days type: bug
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Release v1.5
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