Fix: performance and memory for NSPIN=4 in LCAO base

[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 #5250

Unit Tests and/or Case Tests for my changes

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

What's changed?

• fix the waste of performance and memory in cal_DMR for NSPIN=4
• performance of Si256 first scf step from 326 s to 31.2 s

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 ...