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Fix DM in PEXSI #6689

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Merged
merged 101 commits into from
Nov 7, 2025
Merged

Fix DM in PEXSI #6689

merged 101 commits into from
Nov 7, 2025
+26 −23

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@mohanchen
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@mohanchen mohanchen commented Nov 6, 2025

Fix DM in PEXSI

mohanchen and others added 30 commits October 16, 2025 14:47
@mohanchen
add update_pot in source_estate
242184c
@mohanchen
split update_pot in rt-TDDFT into two functions, one is the original …
9441396 
…update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter
@mohanchen
fix bugs
dc20084
@mohanchen
update
7829228
@mohanchen
update esolver_ks
e842ff4
@mohanchen
small updates
5ade8bb
@mohanchen
small bug fixed
d04e97d
@mohanchen
update E_bandgap to E_gap(k)
b8237aa
@mohanchen
delete rho_restart file
266fbc2
@mohanchen
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
715f03f 
… develop
@mohanchen
Merge branch '20251018' into develop
3cc238d
@mohanchen
change setup_parameters to print_parameters
11d9427
@mohanchen
move setup_pw.cpp to setup_pwwfc.cpp in module_pwdft
4998c0c
@mohanchen
Merge branch 'deepmodeling:develop' into develop
e1154d8
@mohanchen
update esolver, small things
e31c3aa
@mohanchen
delete some old_gint codes in esolver
9429236
@mohanchen
fix bugs, update outputs
78829e9
@mohanchen
fix bug in tests
5463571
@mohanchen
change efermi to Efermi in fp_energy.h
6f095fb
@mohanchen
fix bugs
6b4d7c8
@mohanchen
fix exd and exc in ctrl_runner_lcao
010a575
@mohanchen
fix cmake
3f23f15
@mohanchen
fix bug
cc834e9
@mohanchen
Merge branch 'deepmodeling:develop' into develop
fe3bc01
@mohanchen
delete lcao_after_scf and lcao_before_scf
803468f
@mohanchen
modify codes including read_wfc_nao to delete pelec, add setup_psi_lc…
63eab55 
…ao codes
@mohanchen
fix bugs
f39bc50
@mohanchen
delete grid integral in FORCE_STRESS
367db31
@mohanchen
move read psi to esolver, not in psi
d8bd20a
@mohanchen
fix system bug
66445eb
@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes labels Nov 6, 2025
@mohanchen mohanchen requested a review from ZhouXY-PKU November 6, 2025 15:06
ZhouXY-PKU
ZhouXY-PKU approved these changes Nov 7, 2025
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Thanks.

@ZhouXY-PKU ZhouXY-PKU merged commit dad7304 into deepmodeling:develop Nov 7, 2025
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@ZhouXY-PKU ZhouXY-PKU mentioned this pull request Nov 13, 2025
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Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

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@mohanchen @ZhouXY-PKU