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Refactor LCAO code Step 3 (Useful to know how to do refactoring in order to remove UHM, which was a "global" class used everywhere in LCAO code)#3914

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mohanchen merged 62 commits into
deepmodeling:developfrom
mohanchen:new
Apr 4, 2024
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Refactor LCAO code Step 3 (Useful to know how to do refactoring in order to remove UHM, which was a "global" class used everywhere in LCAO code)#3914
mohanchen merged 62 commits into
deepmodeling:developfrom
mohanchen:new

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@mohanchen mohanchen commented Apr 3, 2024

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  • 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)

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Fix #3912

Unit Tests and/or Case Tests for my changes

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

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  • 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 added 20 commits April 1, 2024 06:40
@mohanchen
cannot compile, but I have modified some files in order to get rid of…
2eac633 
… Gint_k and Gint_Gamma in UHM
@mohanchen
keep updating, cannot run
21d4637
@mohanchen
update write_Vxc, cannot run yet
3e01810
@mohanchen
keep updating gint_gamma and gint_k
be3b80a
@mohanchen
update LCAO_matrix.cpp
37066e5
@mohanchen
divide force files, and update Makefile.Objects
d128c11
@mohanchen
update LCAO_hamilt.cpp
a2e25b3
@mohanchen
Merge branch 'deepmodeling:develop' into develop
d6e6492
@mohanchen
Merge branch 'divide_force' into develop.
e182760
@mohanchen
Merge branch 'deepmodeling:develop' into develop
d96852a
@mohanchen
delete genH pointer in UHM
70420af
@mohanchen
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
9bc99e2 
… develop
@mohanchen
divide LCAO_hamilt.cpp into small codes, grid_init.cpp is the first one
28d0035
@mohanchen
update grid_init in esolver_ks_lcao
0b10d2c
@mohanchen
add a new namespace named sparse_format, most of the functions that o…
bfb62a6 
…riginally belong to LCAO_hamilt should be moved to sparse_format
@mohanchen
update with the upstream
0d5b0e1
@mohanchen
cannot find the mismatch of DFTU
2978fa5
@mohanchen
fix the DFTU error
c5ab404
@mohanchen
update
a2f4374
@mohanchen
avoid using UHM in esolver_ks_lcao, try to move some functions in LCA…
c8be288 
…O_hamilt.cpp into sparse_format.h and .cpp, add a new file named LCAO_domain, which stores lcao functions that need to be refactored next.
@mohanchen mohanchen requested a review from jinzx10 April 3, 2024 05:33
@mohanchen mohanchen merged commit 8bee71b into deepmodeling:develop Apr 4, 2024
@mohanchen mohanchen self-assigned this May 8, 2024
@mohanchen mohanchen added the Useful Information Useful information for others to learn/study label May 8, 2024
@mohanchen mohanchen changed the title Refactor LCAO code Step 3 Refactor LCAO code Step 3 (Useful to know how to do refactoring in order to remove UHM, which is a "global" class used everywhere in LCAO code) May 8, 2024
@mohanchen mohanchen changed the title Refactor LCAO code Step 3 (Useful to know how to do refactoring in order to remove UHM, which is a "global" class used everywhere in LCAO code) Refactor LCAO code Step 3 (Useful to know how to do refactoring in order to remove UHM, which was a "global" class used everywhere in LCAO code) May 8, 2024
@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label May 12, 2024
@mohanchen mohanchen deleted the new branch July 26, 2024 13:30
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Refactor LCAO code Step 3

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