Skip to content

Refactor: Optimize the code structure of K_Vectors #6263

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 118 commits into from
Jun 13, 2025
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
118 commits
Select commit Hold shift + click to select a range
69ad6a7
feat pexsi
zhangzh-pku Apr 30, 2023
3c57992
fix : diag not completed
zhangzh-pku Apr 30, 2023
7326a00
Merge branch 'deepmodeling:develop' into develop
zhangzh-pku May 2, 2023
c3babb7
feat
zhangzh-pku May 3, 2023
43d743d
feat: pexsi hsolver
zhangzh-pku May 11, 2023
51e4df2
Merge branch 'deepmodeling:develop' into develop
zhangzh-pku May 11, 2023
ef1ff1a
CMake building implemented
Flying-dragon-boxing Nov 17, 2023
48c03ab
Merge remote-tracking branch 'upstream/develop' into develop
Flying-dragon-boxing Dec 7, 2023
2529afe
Works
Flying-dragon-boxing Dec 7, 2023
09da6b1
adapt to the new container
Flying-dragon-boxing Jan 15, 2024
f52bd99
Turn off USE_PEXSI
Flying-dragon-boxing Jan 15, 2024
682d19b
Update LibRI to 553c91c
Flying-dragon-boxing Jan 16, 2024
a5ea7e1
Merge remote-tracking branch into develop
Flying-dragon-boxing Jan 17, 2024
90f600e
modify include files
Flying-dragon-boxing Jan 17, 2024
3d8c366
namespace-ize
Flying-dragon-boxing Jan 22, 2024
8075b14
new inputs added
Flying-dragon-boxing Jan 24, 2024
1e428d2
Configure Makefile Compiling, fix typos
Flying-dragon-boxing Jan 26, 2024
1264b64
Fix Makefile Intel toolchains compile errors
Flying-dragon-boxing Jan 26, 2024
a694146
Fix even more PEXSI related Makefile compiling issues
Flying-dragon-boxing Jan 26, 2024
4c4bd76
Merge remote-tracking branch 'upstream/develop' into modify_inputs
Flying-dragon-boxing Jan 28, 2024
cd3a028
Modify inputs and update to latest version (#2)
Flying-dragon-boxing Jan 28, 2024
6aa019c
Revert "Modify inputs and update to latest version"
Flying-dragon-boxing Jan 28, 2024
7561bfa
Merge pull request #3 from Flying-dragon-boxing/revert-2-modify_inputs
Flying-dragon-boxing Jan 28, 2024
3202786
Merge pull request #4 from Flying-dragon-boxing/modify_inputs
Flying-dragon-boxing Jan 28, 2024
c4c5272
Update FindPEXSI.cmake to fix Comments
Flying-dragon-boxing Jan 28, 2024
f3e18a4
Fix CI errors
Flying-dragon-boxing Jan 29, 2024
4d16f56
Fix CI Errors and Merge with Upstream
Flying-dragon-boxing Jan 29, 2024
86217fd
Merge branch 'develop' into develop
Flying-dragon-boxing Jan 29, 2024
4857553
Resolve Pull Request Reviews
Flying-dragon-boxing Feb 1, 2024
89ff055
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 1, 2024
494c661
Merge remote-tracking branch 'origin/develop' into develop
Flying-dragon-boxing Feb 1, 2024
70d68d9
Fix parallel communication related issue
Flying-dragon-boxing Feb 1, 2024
c0066fe
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 2, 2024
5b4a6cf
Fix vars in Makefile.vars, add input tests and comments for pexsi vars
Flying-dragon-boxing Feb 3, 2024
43ca04b
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 3, 2024
493f713
Fix nspin > 1 cases
Flying-dragon-boxing Feb 3, 2024
c7efb18
Merge remote-tracking branch 'origin/develop' into develop
Flying-dragon-boxing Feb 3, 2024
7f4e526
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 3, 2024
26685cd
Improvement: take calculated mu as new initial guess, may slightly im…
Flying-dragon-boxing Feb 3, 2024
2cf6773
Fix mistakes in the last commit
Flying-dragon-boxing Feb 3, 2024
7298c41
Fix: params and features
Flying-dragon-boxing Feb 6, 2024
9ee7aec
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 6, 2024
ce18c08
fix empty lines
Flying-dragon-boxing Feb 6, 2024
c4d86a4
Fix: move params to pexsi_solver, rename USE_PEXSI to ENABLE_PEXSI
Flying-dragon-boxing Feb 7, 2024
5b406b9
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 7, 2024
b33a37b
Docs: added docs for pexsi inputs
Flying-dragon-boxing Feb 7, 2024
8da04fc
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 19, 2024
b5ad8af
Merge branch 'develop' into develop
Flying-dragon-boxing Feb 26, 2024
0829198
Merge branch 'develop' into develop
Flying-dragon-boxing Mar 30, 2024
94ff925
Fix unit test issues in input_conv
Flying-dragon-boxing Mar 30, 2024
11f0a12
Change default pexsi_npole from 80 to 40
Flying-dragon-boxing Mar 31, 2024
fd19b2c
Place pexsi_EDM in DensityMatrix, set size of pexsi_dm = 1 when Globa…
Flying-dragon-boxing Mar 31, 2024
aec57c0
An unit test added for DiagoPexsi
Flying-dragon-boxing Mar 31, 2024
a4efc59
Merge branch 'develop' into develop
mohanchen Apr 8, 2024
2167ba5
Merge branch 'develop' into develop
Flying-dragon-boxing Apr 9, 2024
70f9a54
modify for changed gint interface
Flying-dragon-boxing Apr 9, 2024
5a891f7
correct nspin related behaviors
Flying-dragon-boxing Apr 9, 2024
d7b402d
add efermi passthrough
Flying-dragon-boxing Apr 9, 2024
76774f6
Revert "add efermi passthrough"
Flying-dragon-boxing Apr 9, 2024
9f8532a
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing Apr 13, 2024
9e8c724
commits to resolve conversations related to codes
Flying-dragon-boxing Apr 13, 2024
569269b
DM and EDM pointers in pexsi now handled by diagopexsi, and copying h…
Flying-dragon-boxing Apr 13, 2024
f8352cb
add pexsi examples
Flying-dragon-boxing Apr 13, 2024
b0ef9ad
fix pexsi unit test (original version shouldn't run)
Flying-dragon-boxing Apr 13, 2024
5b53d6f
add building docs for pexsi
Flying-dragon-boxing Apr 17, 2024
3e5fea8
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing Apr 17, 2024
69b774a
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing Apr 18, 2024
110e5b0
set cxx standard to c++14, which is required in make_unique
Flying-dragon-boxing Apr 18, 2024
1ced552
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing May 3, 2024
e874a84
Merge branch 'develop' into resolve_conflict
Flying-dragon-boxing May 11, 2024
696d01c
Merge branch 'develop' into resolve_conflict
mohanchen May 12, 2024
04db1c1
Merge branch 'develop' into resolve_conflict
WHUweiqingzhou May 14, 2024
29f1efc
Merge branch 'develop' into resolve_conflict
mohanchen May 14, 2024
2a0b367
Merge pull request #12 from deepmodeling/develop
Flying-dragon-boxing May 15, 2024
a832159
Merge pull request #13 from Flying-dragon-boxing/resolve_conflict
Flying-dragon-boxing May 15, 2024
d1b62c4
Merge pull request #15 from deepmodeling/develop
Flying-dragon-boxing Jul 15, 2024
20cb2ae
Fix: Fix typo related to pexsi
Flying-dragon-boxing Jul 15, 2024
5308568
update to PPEXSIDFTDriver2
Flying-dragon-boxing Jul 18, 2024
8d75717
default npoints to 1, so single core pexsi will work
Flying-dragon-boxing Jul 22, 2024
dc367da
Merge pull request #16 from deepmodeling/develop
Flying-dragon-boxing Aug 7, 2024
c8b7221
Fix Compile errors
Flying-dragon-boxing Aug 7, 2024
aa6dc7d
refactor to abandon `pdiagh`
Flying-dragon-boxing Aug 8, 2024
7ee641a
Merge branch 'develop' into develop
Flying-dragon-boxing Aug 8, 2024
a05f3a6
Fix mu_buffer and nspin
Flying-dragon-boxing Aug 8, 2024
b92e6c5
Merge branch 'develop' into develop
Flying-dragon-boxing Aug 8, 2024
998b19f
Updates with latest
Flying-dragon-boxing Sep 23, 2024
bd474b2
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
Flying-dragon-boxing Oct 9, 2024
fb8b16f
Merge remote-tracking branch 'upstream/develop' into develop
Flying-dragon-boxing Mar 7, 2025
9dc2a36
Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in h…
Flying-dragon-boxing Mar 7, 2025
3fd4dc6
Fix: make files in consistent with upstream
Flying-dragon-boxing Mar 7, 2025
a9e9ecd
Merge
Flying-dragon-boxing Jun 3, 2025
89f2cc1
Refactor
Flying-dragon-boxing Jun 3, 2025
f48ea9b
Refactor
Flying-dragon-boxing Jun 3, 2025
ae10873
Refactor
Flying-dragon-boxing Jun 3, 2025
88eec25
Merge branch 'develop' into develop
Flying-dragon-boxing Jun 3, 2025
d060712
Refactor
Flying-dragon-boxing Jun 3, 2025
bb55801
Refactor
Flying-dragon-boxing Jun 3, 2025
d5183d8
Refactor: fix unit test
Flying-dragon-boxing Jun 3, 2025
23ed59a
Refactor: fix unit test
Flying-dragon-boxing Jun 3, 2025
a80ec81
Refactor: fix unit test
Flying-dragon-boxing Jun 3, 2025
7756c96
Refactor: fix unit test
Flying-dragon-boxing Jun 4, 2025
009964b
Merge branch 'develop' into develop
Flying-dragon-boxing Jun 5, 2025
4737f8a
Refactor: Remove set kvec funcs in `K_Vectors`
Flying-dragon-boxing Jun 9, 2025
bcd549f
Refactor: Remove final_scf
Flying-dragon-boxing Jun 9, 2025
f5cd794
Refactor: Fix kvecc2d/d2c
Flying-dragon-boxing Jun 9, 2025
bf01b41
Merge branch 'develop' into develop
Flying-dragon-boxing Jun 9, 2025
ce796a9
Fix: Tests
Flying-dragon-boxing Jun 9, 2025
98f4c07
Fix: Tests
Flying-dragon-boxing Jun 9, 2025
8a41e6e
Merge branch 'develop' into develop
Flying-dragon-boxing Jun 10, 2025
8493b5e
Fix: Tests
Flying-dragon-boxing Jun 10, 2025
5f8f70e
Fix: Tests
Flying-dragon-boxing Jun 10, 2025
e3dc6ca
Refactor: Final?
Flying-dragon-boxing Jun 10, 2025
c6353ef
Fix
Flying-dragon-boxing Jun 10, 2025
2ef53b7
Fix
Flying-dragon-boxing Jun 10, 2025
a22d396
Fix
Flying-dragon-boxing Jun 10, 2025
0afd3e1
Fix
Flying-dragon-boxing Jun 10, 2025
c2aa114
Merge branch 'develop' into develop
Flying-dragon-boxing Jun 12, 2025
17e82b8
Merge branch 'develop' into develop
Flying-dragon-boxing Jun 13, 2025
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions source/Makefile.Objects
Original file line number Diff line number Diff line change
Expand Up @@ -192,6 +192,7 @@ OBJS_CELL=atom_pseudo.o\
print_cell.o\
setup_nonlocal.o\
klist.o\
k_vector_utils.o\
cell_index.o\
check_atomic_stru.o\
update_cell.o\
Expand Down
1 change: 1 addition & 0 deletions source/module_cell/CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,7 @@ add_library(
read_stru.cpp
print_cell.cpp
read_atom_species.cpp
k_vector_utils.cpp
)

if(ENABLE_COVERAGE)
Expand Down
Loading
Loading