Test: add unit test of DFTUNew and refactor some code

[dyzheng]

Reminder

• Have you linked an issue with this pull request?
• Have you added adequate unit tests and/or case tests for your pull request?
• Have you noticed possible changes of behavior below or in the linked issue?
• Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #3800

Unit Tests and/or Case Tests for my changes

• A unit test is added for each new feature or bug fix.

What's changed?

• Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

Any changes of core modules? (ignore if not applicable)

• Example: I have added a new virtual function in the esolver base class in order to ...

[WHUweiqingzhou]

LGTM. More UnitTests protect new DFTU code.

[WHUweiqingzhou]

I review it again, and all comments have been solved.