The out_dm function has a bug on ABACUS LTS-3.10.1

[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.💔

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

Environment

No response

Additional Context

No response

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[BandageQAQ]

Unsurprisingly, this function correctly in ABACUS develop 3.9.0.27. Considering that I performed the calculations based on the English version of the online manual, the description of the parameter out_dmk in the keyword list of the input file in the manual only mentions that the LTS version is out_dm, but does not mention that the LTS version does not support output density matrices based on multiple k points. In fact, I don't know if ABACUS LTS-3.10.1 really doesn't support this function, but I still recommend that some key points in the English manual should be marked to indicate the differences between the development version and the LTS version.

[mohanchen]

Thanks for your suggestion! We will first update the online manual.