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Fix: fix a bug in diago_elpa_native.cpp #5155

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merged 4 commits into from
Sep 24, 2024

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dzzz2001
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Background

Under multi-k situation, the size of psi and eigenvectors are different. Directly assigning the eigenvectors solved by elpa_generalized_eigenvectors to psi will lead to array out-of-bounds errors. The cusolvermp related code has the same problem, which is also fixed in this PR.

@goodchong
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The solution is correct. Both elpa and cusolvermp require the same amount of memory as input.

@mohanchen mohanchen merged commit 6212f84 into deepmodeling:develop Sep 24, 2024
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@mohanchen mohanchen added the Bugs (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT label Sep 24, 2024
@dzzz2001 dzzz2001 mentioned this pull request Sep 26, 2024
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3 participants