Fix R-index mismatch in lr_util_hcontainer #5456
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mohanchen
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Nov 12, 2024
Fisherd99
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Mar 31, 2025
* fix the R-index mismatch in lr_util_hcontainer * change the test ref * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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This bug leads to the non-hermitian of LR-TDDFT A matrix between k-points, which is the causes of problem 2 in #5376.
(Davidson itself still has other problems, so this issue cannot be closed.)