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The energy in abacus.json is null when esolver is not KS #3955

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pxlxingliang opened this issue Apr 11, 2024 · 1 comment · Fixed by #4413
Closed
16 tasks

The energy in abacus.json is null when esolver is not KS #3955

pxlxingliang opened this issue Apr 11, 2024 · 1 comment · Fixed by #4413
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Input&Output Suitable for coders without knowing too many DFT details

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@pxlxingliang
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Describe the bug

I use lj esolver to run a relax job, and the energy in outputed abacus.json is null.

At current version, only KS esolver can output the energy in abacus.json, we should support other esolvers.

Expected behavior

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To Reproduce

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@pxlxingliang pxlxingliang added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Apr 11, 2024
@pxlxingliang pxlxingliang self-assigned this Apr 11, 2024
@pxlxingliang pxlxingliang changed the title The energy if abacus.json is null when esolver is not KS The energy in abacus.json is null when esolver is not KS Apr 11, 2024
@mohanchen mohanchen added Feature Discussed The features will be discussed first but will not be implemented soon and removed Bugs Bugs that only solvable with sufficient knowledge of DFT labels Apr 13, 2024
@mohanchen mohanchen added Input&Output Suitable for coders without knowing too many DFT details and removed Feature Discussed The features will be discussed first but will not be implemented soon labels May 5, 2024
@WHUweiqingzhou
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@pxlxingliang do you have plan to solve it recently?

@pxlxingliang pxlxingliang mentioned this issue Jun 17, 2024
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feature: add the output of energy for all esolver types in abacus.json pxlxingliang/abacus-develop
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@mohanchen @WHUweiqingzhou @pxlxingliang