HSE calculations encountered "corrupted size vs. prev_size"

[Chentao168]

Describe the bug

In version 3.8.0 of HSE calculations, an issue of "corrupted size vs. prev_size" was encountered, and in version 3.8.2, the calculations get stuck after encountering GE1 and cannot continue.

Expected behavior

No response

To Reproduce

20241118-bug.zip

Environment

No response

Additional Context

No response

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[PeizeLin]

It's corrupted in the GGA loop.
You can add -DDEBUG_INFO=ON while compiling ABACUS to see which function the bug encountered.

[Chentao168]

running_scf.log
Here is the log file with adding -DDEBUG_INFO=ON for err1.

[PeizeLin]

It's corrupted in DiagoElpa::diag

[Cstandardlib]

It may be related to some kind of Out-of-bounds memory write, corrupting the metadata of the memory block.
Better check whether other operations access the wrong memory index.

[Chentao168]

See #6125.