Skip to content
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

Wrong use of dmin in diagH_subspace #5819

Closed
16 tasks
Qianruipku opened this issue Jan 5, 2025 · 1 comment · Fixed by #5829
Closed
16 tasks

Wrong use of dmin in diagH_subspace #5819

Qianruipku opened this issue Jan 5, 2025 · 1 comment · Fixed by #5829
Assignees
@haozhihan
Labels
Diago Issues related to diagonalizaiton methods Questions Raise your quesiton! We will answer it.

Comments

@Qianruipku
Copy link
Collaborator

Qianruipku commented Jan 5, 2025 •
edited
Loading

Describe the bug

Image Here, dmin should be replaced by dmax?

It affects initialize_psi function.
It does not affect hsolver_pw yet.

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

  • Verify the issue is not a duplicate.
  • Describe the bug.
  • Steps to reproduce.
  • Expected behavior.
  • Error message.
  • Environment details.
  • Additional context.
  • Assign a priority level (low, medium, high, urgent).
  • Assign the issue to a team member.
  • Label the issue with relevant tags.
  • Identify possible related issues.
  • Create a unit test or automated test to reproduce the bug (if applicable).
  • Fix the bug.
  • Test the fix.
  • Update documentation (if necessary).
  • Close the issue and inform the reporter (if applicable).
@mohanchen mohanchen assigned haozhihan and unassigned dyzheng Jan 6, 2025
@mohanchen mohanchen added Questions Raise your quesiton! We will answer it. Diago Issues related to diagonalizaiton methods labels Jan 6, 2025
haozhihan added a commit to haozhihan/abacus-develop that referenced this issue Jan 7, 2025
@haozhihan
fix deepmodeling#5819
ad1d463
@haozhihan haozhihan mentioned this issue Jan 7, 2025
Merged
@Qianruipku
Copy link
Collaborator Author

Qianruipku commented Jan 9, 2025 •
edited
Loading

Describe the bug

Image Here, dmin should be replaced by dmax?
It affects initialize_psi function. It does not affect hsolver_pw yet.

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

  • Verify the issue is not a duplicate.[ ] Describe the bug.[ ] Steps to reproduce.[ ] Expected behavior.[ ] Error message.[ ] Environment details.[ ] Additional context.[ ] Assign a priority level (low, medium, high, urgent).[ ] Assign the issue to a team member.[ ] Label the issue with relevant tags.[ ] Identify possible related issues.[ ] Create a unit test or automated test to reproduce the bug (if applicable).[ ] Fix the bug.[ ] Test the fix.[ ] Update documentation (if necessary).[ ] Close the issue and inform the reporter (if applicable).

In fact, it does not affect initialize_psi function neither.
The bug occurs when psi != evc

dyzheng pushed a commit to dyzheng/abacus-develop that referenced this issue Jan 14, 2025
@haozhihan @dyzheng
Fix: dmin is replaced by dmax (deepmodeling#5829)
ebba1cf 
* fix deepmodeling#5819
dyzheng added a commit that referenced this issue Jan 14, 2025
@dyzheng @Liu-RX
@A-006 @YuLiu98 @maki49 @sunliang98 @1041176461 @Qianruipku @ESROAMER @pre-commit-ci-lite @haozhihan
Fix 1. get_pchg with nspin=4 and 2. out_mul with DFT+U and 3. `fi…
84dfe33 
…x` updates in develop branch (#5859)

* Fix: get_pchg_lcao with nspin=4

* Fix: out_mul with DFT+U

* Enable the support of singular number of electrions in DeepKS orbital label (#5793)

* delete test print (#5795)

* delete test print

* change the boundry condition

* Refactor: update logic of init_chg (#5801)

* Fix: optimize lr_spectrum (#5805)

* update the broadening function in lr_spectrum

* optimize transition analysis and fix norm bug

* fix some warnings about esolver (#5807)

* Fix the Segmentation fault caused by zero atom case under LCAO basis. (#5821)

* add const in module_lr (#5817)

* Fix: support negative value in parse_expression (#5826)

* Use template to reconstruct parse_expression

* Feature: output R matrix at each MD step

* Modify'matrix_HS' to 'matrix' for R matrix output

* Merge branches 'develop' and 'develop' of https://github.com/1041176461/abacus-develop into develop

* Fix: modify index in parse_expression

* Fix: add regfree for parse_expression

* Doc: update phonopy doc

* Doc: update phonopy doc

* fix tdos plot for nspin=2

* optimize dosplot for nspin=2

* fix legend for dosplot

* Add files via upload

* Update cal_edm_tddft.cpp

* Refactor: modify exx loop for relax/md

* Update result.ref

* Fix wrong parameters in integrate test

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* add exx when istep>0

* Update dos.py

* Update esolver_sdft_pw.cpp

* Update lcao_before_scf.cpp

* Update Exx_LRI_interface.h

* Update Exx_LRI_interface.hpp

* Fix: compile error

* Fix: compile error

* Fix: change HSE relax/md result.ref for new framework

* Fix: compile error

* compatible with exx_iter_finish

* Add files via upload

* Update esolver_ks_lcao_tddft.h

* Update esolver_ks_lcao_tddft.cpp

* Fix: support negative value in parse_expression

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: jiyuang <[email protected]>
Co-authored-by: Qianrui <[email protected]>
Co-authored-by: HTZhao <[email protected]>
Co-authored-by: maki49 <[email protected]>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

* Fix: dmin is replaced by dmax (#5829)

* fix #5819

* Fix  a bug and a magic number in module_exx_symmetry (#5848)

* fix a magic number in get_euler_angle

* do not allow higher symmetry of bvk supercell than the original cell

---------

Co-authored-by: Liu Renxi <[email protected]>
Co-authored-by: liiutao <[email protected]>
Co-authored-by: Yu Liu <[email protected]>
Co-authored-by: LUNASEA <[email protected]>
Co-authored-by: Liang Sun <[email protected]>
Co-authored-by: jiyuyang <[email protected]>
Co-authored-by: jiyuang <[email protected]>
Co-authored-by: Qianrui <[email protected]>
Co-authored-by: HTZhao <[email protected]>
Co-authored-by: maki49 <[email protected]>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Haozhi Han <[email protected]>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@haozhihan haozhihan

Labels
Diago Issues related to diagonalizaiton methods Questions Raise your quesiton! We will answer it.
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Fix: dmin is replaced by dmax haozhihan/abacus-develop
4 participants
@mohanchen @dyzheng @haozhihan @Qianruipku