Skip to content

Update Hamiltonian and Operator classes #6084

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.

Sign up for GitHub

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

Jump to bottom
Merged
merged 47 commits into from
Apr 2, 2025
Merged

Update Hamiltonian and Operator classes #6084

merged 47 commits into from
Apr 2, 2025

Conversation

@mohanchen
Copy link
Collaborator

@mohanchen mohanchen commented Mar 31, 2025 •
edited
Loading

Update Hamiltonian and Operator classes. I also fix #6062 by adding new features in reading the STRU file. Now the STRU file ignores any line starting with #, no matter whether keywords are embedded in this line.

mohanchen and others added 30 commits March 25, 2025 22:01
@mohanchen
update some timers
e79c1d0
@mohanchen
update timer
3a8b520
@mohanchen
update output formats
aabb29a
@mohanchen
update print_cell
931f4ac
@mohanchen
add ofs in print_tau
71e5556
@mohanchen
update print_tau
4353a55
@mohanchen
update output formats
959fe8b
@mohanchen
update md outputs
9a8552d
@mohanchen
Merge branch 'deepmodeling:develop' into develop
cc35adf
@mohanchen
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
357d43e 
… develop
@mohanchen
beging modifying the autotests
eb0a302
@mohanchen
update previous commits
258245d
@mohanchen
update integrate tests
2fc86bb
@mohanchen
update some timers
5840f50
@mohanchen
fix total force and total stress
0189b6c
@mohanchen
update integrate tests
34bcd1a
@mohanchen
update print_band
9deffae
@mohanchen
fix print_band
8718960
@mohanchen
update md print out information
05e9cc7
@mohanchen
update print_stress
abc61a0
@mohanchen
update print_stress in dp, but still has problems in lj
bda0769
@mohanchen
fix dp_test.cpp
c4b4b19
@mohanchen
update esolver_lj
1060d4a
@mohanchen
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
3f77545 
… develop
@mohanchen
merge new codes
34c8748
@mohanchen
set mulliken charge accuracy from 4 to 3
b0d2d0a
@mohanchen
update print force and print stress
3956c6f
@mohanchen
Merge branch 'develop' of https://github.com/mohanchen/abacus-mc into…
b27ddc2 
… develop
@mohanchen
delete kv variable in hamilt_lcao
ae6552c
@mohanchen
update some operators
37c253e
@mohanchen mohanchen requested a review from YuLiu98 March 31, 2025 14:55
@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Mar 31, 2025
@mohanchen
Copy link
Collaborator Author

mohanchen commented Apr 2, 2025

fix #6062

@mohanchen mohanchen added Bugs Bugs that only solvable with sufficient knowledge of DFT Input&Output Suitable for coders without knowing too many DFT details labels Apr 2, 2025
@YuLiu98 YuLiu98 merged commit ce45c3f into deepmodeling:develop Apr 2, 2025
14 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@YuLiu98 YuLiu98 YuLiu98 approved these changes

Assignees

No one assigned

Labels

Bugs Bugs that only solvable with sufficient knowledge of DFT Input&Output Suitable for coders without knowing too many DFT details The Absolute Zero Reduce the "entropy" of the code to 0

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

Comment in KPT, STRU files

2 participants

@mohanchen @YuLiu98