The scf step number of density-matrix pulay mixing is much larger than before

[PeizeLin]

Describe the bug

The scf step number of density-matrix pulay mixing significantly increased after the commit 2024.02.05-a25fd3 .

DM_mixing_bug.zip

Thanks @1041176461 @maki49

Expected behavior

No response

To Reproduce

No response

Environment

• CentOS Linux release 7.9.2009 (Core)
• icpc version 2021.5.0 (gcc version 10.2.0 compatibility)
• mpiicpc for the Intel(R) MPI Library 2021.5 for Linux*

Additional Context

No response

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[WHUweiqingzhou]

I am working on it.