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Refactoring LCAO codes.#3860

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jinzx10 merged 39 commits into
deepmodeling:developfrom
mohanchen:develop
Apr 1, 2024
Merged

Refactoring LCAO codes.#3860
jinzx10 merged 39 commits into
deepmodeling:developfrom
mohanchen:develop

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@mohanchen

@mohanchen mohanchen commented Mar 31, 2024

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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 #3859

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 ...

mohanchen added 30 commits March 27, 2024 10:51
@mohanchen
update timer, add std
5d8b0c7
@mohanchen
update the format of esolver_fp.cpp
b5bcc7f
@mohanchen
add description in esolver_fp.h
3c69ace
@mohanchen
update a few esolver files
e1551cf
@mohanchen
update esolver description for LCAO
f0a5c3b
@mohanchen
update some formats of esolver codes
1c8ed86
@mohanchen
update esolver_ks_pw.cpp formats
ea0e2c4
@mohanchen
update formats of esolver_ks_pw.cpp and esolver_ks_pw.h
ae36b11
@mohanchen
update esolver_ks_lcao_tddft.cpp formats
16b0f76
@mohanchen
update format of esolver_sdft_pw.cpp
1768c88
@mohanchen
update the format of esolver_sdft_pw_tool.cpp
6a606ed
@mohanchen
keep formating esolver_ks_pw.cpp
cac11ea
@mohanchen
formating esolver_of_interface.cpp
e191f6c
@mohanchen
change GlobalC::ucell to ucell in esolver_ks.cpp
8eddd5a
@mohanchen
remove some GlobalC::ucell in esolver_sdft_pw.cpp
bcf4d54
@mohanchen
refactor the code before getting rid of RA in esolver_lcao
1ca6574
@mohanchen
refactor before getting rid of LOWF
7987684
@mohanchen
refactor before getting rid of LCAO_hamilt.h and LCAO_matrix.h
186609f
@mohanchen
refactor wavefunc_in_pw
fc02fb8
@mohanchen
refactor density matrix
7a8064f
@mohanchen
refactor the format cal_dm_psi.cpp
f95129d
@mohanchen
format forces.cpp
98234ae
@mohanchen
refactor esolver_of_tool.cpp
583214c
@mohanchen
resolve conflict
2638dd3
@mohanchen
change member function beforescf in Esolver to before_scf
9505a9f
@mohanchen
change afterscf to after_scf
313893e
@mohanchen
change updatepot to update_pot
7317a47
@mohanchen
change eachiterinit to iter_init, change eachiterfinish to iter_finish
730b460
@mohanchen
refactor esolvers, change member function names of most esolvers
31760e8
@mohanchen
reformat esolver.h
cccbb14
@mohanchen mohanchen requested a review from jinzx10 March 31, 2024 14:01
@jinzx10 jinzx10 merged commit 034316e into deepmodeling:develop Apr 1, 2024
@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label May 12, 2024
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@jinzx10 jinzx10 jinzx10 approved these changes
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Refactoring LCAO code.

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@mohanchen @jinzx10