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b69c085
Refactor: Encapsulate timer functionality in timer_wrapper.h
Jan 23, 2026
3829268
Refactor timer code and clean_esolver function
Jan 23, 2026
6fbf3dc
Merge branch 'develop' of github.com:mohanchen/abacus-mc into develop
Jan 24, 2026
ddafac6
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
202eac6
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
44a271b
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
2ac905d
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
1a0f1b4
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 27, 2026
47998bb
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 27, 2026
97c89da
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 28, 2026
fcbc6ab
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 28, 2026
fdd2606
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 31, 2026
3aa510e
Merge branch 'deepmodeling:develop' into develop
mohanchen Feb 1, 2026
a11361e
add module_energy directory
Feb 1, 2026
a18f0f2
Merge branch 'deepmodeling:develop' into develop
mohanchen Feb 2, 2026
16a65d2
updates
Feb 3, 2026
11938fe
Rename json_output to module_json and move para_json files, update in…
Feb 3, 2026
75775ec
Merge branch 'deepmodeling:develop' into develop
mohanchen Feb 7, 2026
ba64c35
Update CMakeLists.txt: change json_output to module_json
Feb 7, 2026
a9db0b1
Merge branch 'develop' into 20260203
mohanchen Feb 7, 2026
08370ea
Fix CMakeLists.txt: update source_io file paths to module_output dire…
Feb 7, 2026
d556f85
Fix csr_reader.h include paths: update to module_output directory
Feb 7, 2026
92afac8
fix bugs related to libxc
Feb 8, 2026
03983eb
fix
Feb 8, 2026
0da1a53
fix
Feb 8, 2026
f2a83e9
fix several CMakeLists
Feb 8, 2026
e256f0c
update CMake and other test files
Feb 8, 2026
2df5f84
Merge branch 'deepmodeling:develop' into develop
mohanchen Feb 8, 2026
3343370
update cmakelists
Feb 8, 2026
cc881a9
Merge branch 'develop' of github.com:mohanchen/abacus-mc into develop
Feb 8, 2026
26433bb
solve conflict
Feb 8, 2026
b6fcfa7
fix bugs
Feb 8, 2026
80b74c1
Fix: Correct para_json.cpp path in test CMakeLists.txt
Feb 8, 2026
b84febd
fix cmake
Feb 8, 2026
7c0865c
fix
Feb 8, 2026
0c811ee
fix
Feb 8, 2026
e9de93e
fix
Feb 8, 2026
468dd53
fix
Feb 8, 2026
0a5aaa4
fix
Feb 8, 2026
019b502
json!
Feb 8, 2026
d608d35
small updates of mulliken file format
Feb 8, 2026
3b75f45
update mulliken charge output nspin=1
Feb 8, 2026
58ce9ca
Fix: Create symbolic link 'abacus' for test compatibility
Feb 14, 2026
2942075
Merge branch 'deepmodeling:develop' into develop
mohanchen Feb 20, 2026
8897aa2
Merge branch '20260214' into develop
Feb 20, 2026
23fbce0
update mulliken output
Feb 20, 2026
27c7079
update mulliken spin 2
Feb 20, 2026
76e9e60
update mulliken 4
Feb 20, 2026
dba2cd7
mulliken for spin 1
Feb 20, 2026
40b6fa5
update mulliken and refs
Feb 20, 2026
58f40b1
update mulliken test to match new output format
Feb 20, 2026
2bbe4d4
update pchg
Feb 21, 2026
000427c
update mulliken test
Feb 21, 2026
ac62d22
update directories in 02_NAO_Gamma
Feb 21, 2026
ecb80f5
change the directories in 02_NAO_Gamma to make it more clear
Feb 21, 2026
68d2ee6
exclude a test
Feb 21, 2026
b9b5182
Merge branch 'deepmodeling:develop' into develop
mohanchen Feb 21, 2026
b1ef752
solve conflicts
Feb 21, 2026
3617cc0
Update INPUT files: replace tabs with spaces and align columns
Feb 21, 2026
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35 changes: 0 additions & 35 deletions tests/02_NAO_Gamma/001_NO_GO_OHK/INPUT

This file was deleted.

35 changes: 0 additions & 35 deletions tests/02_NAO_Gamma/002_NO_GO_OHK2/INPUT

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34 changes: 0 additions & 34 deletions tests/02_NAO_Gamma/003_NO_GO_RE_OHK/INPUT

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35 changes: 0 additions & 35 deletions tests/02_NAO_Gamma/004_NO_GO_RE_OHK2/INPUT

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33 changes: 0 additions & 33 deletions tests/02_NAO_Gamma/005_NO_GO_MD_OHK/INPUT

This file was deleted.

33 changes: 0 additions & 33 deletions tests/02_NAO_Gamma/006_NO_GO_MD_OHK2/INPUT

This file was deleted.

34 changes: 0 additions & 34 deletions tests/02_NAO_Gamma/007_NO_GO_OHR/INPUT

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17 changes: 0 additions & 17 deletions tests/02_NAO_Gamma/008_NO_GO_OW/INPUT

This file was deleted.

21 changes: 0 additions & 21 deletions tests/02_NAO_Gamma/009_NO_GO_OW2/INPUT

This file was deleted.

38 changes: 19 additions & 19 deletions tests/02_NAO_Gamma/010_NO_GO_RE_OW/INPUT
Original file line number Diff line number Diff line change
@@ -1,33 +1,33 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation relax
suffix autotest
calculation relax

nbands 4
symmetry 1
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
nbands 4
symmetry 1
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1e-9
scf_nmax 100
ecutwfc 20
scf_thr 1e-9
scf_nmax 100

#Parameters (3.Relaxation)
relax_nmax 2
cal_force 1
force_thr_ev 0.01
relax_method bfgs 2
relax_nmax 2
cal_force 1
force_thr_ev 0.01
relax_method bfgs 2

#Parameters (4.Basis)
basis_type lcao
basis_type lcao

#Parameters (5.Smearing)
smearing_method fixed
smearing_method fixed

#Parameters (6.Mixing)
mixing_type broyden
mixing_beta 0.5
mixing_type broyden
mixing_beta 0.5

gamma_only 1
out_wfc_lcao 1
gamma_only 1
out_wfc_lcao 1
40 changes: 20 additions & 20 deletions tests/02_NAO_Gamma/011_NO_GO_RE_OW2/INPUT
Original file line number Diff line number Diff line change
@@ -1,34 +1,34 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix autotest
calculation relax
nspin 2
suffix autotest
calculation relax
nspin 2

nbands 6
symmetry 1
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
nbands 6
symmetry 1
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB

#Parameters (2.Iteration)
ecutwfc 20
scf_thr 1e-9
scf_nmax 100
ecutwfc 20
scf_thr 1e-9
scf_nmax 100

#Parameters (3.Relaxation)
relax_nmax 2
cal_force 1
force_thr_ev 0.01
relax_method bfgs 2
relax_nmax 2
cal_force 1
force_thr_ev 0.01
relax_method bfgs 2

#Parameters (4.Basis)
basis_type lcao
basis_type lcao

#Parameters (5.Smearing)
smearing_method fixed
smearing_method fixed

#Parameters (6.Mixing)
mixing_type broyden
mixing_beta 0.5
mixing_type broyden
mixing_beta 0.5

gamma_only 1
out_wfc_lcao 1
gamma_only 1
out_wfc_lcao 1
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