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Update some names of deepks tests and refactor some ofdft codes #6754

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Merged
mohanchen merged 43 commits into from
Dec 3, 2025
Merged

Update some names of deepks tests and refactor some ofdft codes #6754

mohanchen merged 43 commits into from
Dec 3, 2025

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@mohanchen mohanchen commented Dec 2, 2025

Update some names of deepks tests and refactor some ofdft codes

mohanchen and others added 30 commits November 10, 2025 22:07
@mohanchen
remove some codes in esolver_ks_lcao and add LCAO_set.cpp
accd6da
@mohanchen
add LCAO_set.h and LCAO_set.cpp
98240e6
@mohanchen
finish updating esolver
f438e2e
@mohanchen
update LCAO_set, fix ref of pointer of psi
0eb5a8b
@mohanchen
update esolver
653089a
@mohanchen
delete useless head files
d642fd4
@mohanchen
update esolver
a4cc365
@mohanchen
update
e5cbfc7
@mohanchen
change effective to eff for short
0472d9f
@mohanchen
add dm2rho in init_dm
c5f52e1
@mohanchen
Merge branch 'deepmodeling:develop' into develop
595d1b1
@mohanchen
delete useless calculate_weights
4b782c1
@mohanchen
fix a potential bug, the bcast of descf
4e73529
@mohanchen
move init_rho to KS:before_all_runners
af44de1
@mohanchen
fix the input parametes of init_rho
f73d73d
@mohanchen
small update of esolver_of.cpp
bbaddb3
@mohanchen
Merge branch 'develop' into develop
5435fb5
@mohanchen
fix tests
fed376d
@mohanchen
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
230add5 
… develop
@mohanchen
update eff in ML_KEDF
9b1613a
@mohanchen
fix a potential bug in allocate() function in charge.cpp
68ed730
@mohanchen
move set_rhopw from elecstate to before charge.allocate
65bbaa9
@mohanchen
fix bug about two allocations of charge class
1c576ab
@mohanchen
fix a bug in OFDFT
2b2580c
@mohanchen
move the common parts in esolver_ks and esolver_of to esolver_fp
c36a189
@mohanchen
small updates of fp and ks esolvers
0938f5a
@mohanchen
update double xc
ab23e5e
@mohanchen
Merge branch 'deepmodeling:develop' into develop
4bd1c37
@mohanchen
fix bug about allocation of charge density
1058756
@mohanchen
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
8b8e430 
… develop
@mohanchen mohanchen added Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 labels Dec 2, 2025
@mohanchen mohanchen requested a review from ErjieWu December 2, 2025 13:11
ErjieWu
ErjieWu approved these changes Dec 3, 2025
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LGTM.

@mohanchen mohanchen merged commit a38ba1b into deepmodeling:develop Dec 3, 2025
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