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Refactor: eliminate most use of LOWF instance in esolver - step 1 #4273

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merged 13 commits into from
Jun 3, 2024

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kirk0830
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@kirk0830 kirk0830 commented May 30, 2024

What's changed?

In this PR I do the following things:

  1. add free function(s) to do the readin of LOWF file. Because it is the I/O of psi, I place them in module_psi
  2. add comments recording the refactor plan in codes, especially in esolver
  3. replace the use of lowf->paraV with orb_con.paraV (waiting to be removed furtherly in the plan of removal of ORB_control)
  4. change the way to write code, say from
a = b = c = d;

to

a = d;
b = d;
c = d;

The code before change is hard for maintain and meaningless to performance.

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 #4272

Unit Tests and/or Case Tests for my changes

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

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 ...

@kirk0830 kirk0830 changed the title Refactor: eliminate most use of LOWF in esolver Refactor: eliminate most use of LOWF instance in esolver May 30, 2024
@kirk0830 kirk0830 changed the title Refactor: eliminate most use of LOWF instance in esolver Refactor: eliminate most use of LOWF instance in esolver - step 1 May 30, 2024
@mohanchen
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Good job!

@mohanchen mohanchen merged commit 87ffd52 into deepmodeling:develop Jun 3, 2024
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@kirk0830 kirk0830 deleted the lowf-refactor-1 branch June 3, 2024 08:57
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Refactor: remove Local_Orbital_Wfc class from ABACUS code
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