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The out_dm function has a bug on ABACUS LTS-3.10.1 #7225

@BandageQAQ

Description

@BandageQAQ

Describe the bug

When I attempted to perform SCF calculation on ABACUS LTS-3.10.1 with the parameter out_dm=1 enabled, the calculation terminated and displayed an error message indicating that out_dm based on the k-point algorithm had not yet been implemented. The complete calculation files are attached; no output files were generated after the calculation terminated. However, the calculation can proceed normally when only the gamma point is considered.💔

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Expected behavior

According to the manual, ABACUS LTS-3.10 should support outputting the density matrix for each k point when out_dm=1.

To Reproduce

test.zip

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    BugsBugs that only solvable with sufficient knowledge of DFTInput&OutputSuitable for coders without knowing too many DFT detailsLong-Time Support (LTS)Issues related to LTS version

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