[Bug] Diagonalization fails with info=2 when using `scalapack_gvx` as `ks_solver`

[ZhouXY-PKU]

Describe the bug

Description:

When compiling ABACUS with the KML (Kunpeng Math Library) linear algebra package and ks_solver=sclapack_gvx, the SCF calculation fails during the diagonalization step. The program aborts with the following error output:

terminate called after throwing an instance of 'std::runtime_error'
what():  info = 2.

This issue does not occur when using the open-source ScaLAPACK/OpenBLAS combination,. It appears to be a specific compatibility issue between the ScaLAPACK implementation in KML and the parameters passed by ABACUS.

Analysis & Hypothesis:

The parameters abstol=0 and orfac=-1 are default values passed to the ScaLAPACK eigensolver (e.g., pdsygvx).

• In standard open-source ScaLAPACK, passing abstol=0 usually prompts the library to use its internal safe default tolerance.
• KML’s KScaLAPACK implementation might strictly validate these inputs or handle the 0/-1 defaults differently, resulting in an early return with info=2 (indicating an invalid argument or failure to converge due to zero tolerance).

Expected behavior

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To Reproduce

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Environment

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Additional Context

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