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Include KE forces in Pulay forces #234

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davidbowler opened this issue Aug 2, 2023 · 0 comments
Open

Include KE forces in Pulay forces #234

davidbowler opened this issue Aug 2, 2023 · 0 comments
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@davidbowler
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area: main-source Relating to the src/ directory (main Conquest source code) priority: minor time: hours type: maintenance Refactoring, updating etc
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Release v1.5

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@davidbowler
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At the moment, when Iprint is high enough, the force breakdown includes Hellmann-Feynman local and non-local (though technically phi-Pulay NL forces are included), Pulay force, KE force, ion-ion force and then PCC and non-SCF forces if applicable. But the KE force is just part of the phi-Pulay forces, and should be added in here. (Trivial but important.)
@davidbowler davidbowler added area: main-source Relating to the src/ directory (main Conquest source code) priority: minor time: hours type: maintenance Refactoring, updating etc labels Aug 2, 2023
@davidbowler davidbowler added this to the Release v1.3 milestone Aug 2, 2023
@davidbowler davidbowler self-assigned this Aug 2, 2023
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area: main-source Relating to the src/ directory (main Conquest source code) priority: minor time: hours type: maintenance Refactoring, updating etc
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Release v1.5
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