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Fix wrong output of S(k) in TDDFT calculation #4148

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merged 5 commits into from
May 12, 2024

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@AsTonyshment AsTonyshment commented May 10, 2024

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Fix (partially) #4117. This bug originated from PR #3441 (sorry I found the wrong PR at first), where the output was incorrectly set to $H(\boldsymbol{k})$ instead of the intended $S(\boldsymbol{k})$.

@mohanchen mohanchen added the Input&Output Suitable for coders without knowing too many DFT details label May 10, 2024
@mohanchen mohanchen merged commit fa7d4a4 into deepmodeling:develop May 12, 2024
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@AsTonyshment AsTonyshment deleted the fix-wronng-Sk-TDDFT branch May 12, 2024 09:16
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