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

Fix: DFT+U force&stress with orbital_corr of some elements are -1 #6049

Merged
merged 1 commit into from
Mar 25, 2025
Merged

Fix: DFT+U force&stress with orbital_corr of some elements are -1 #6049

merged 1 commit into from
Mar 25, 2025

Conversation

dyzheng
Copy link
Collaborator

@dyzheng dyzheng commented Mar 24, 2025

Reminder

  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

#5956 caused this error.

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

What's changed?

  • Example: My changes might affect the performance of the application under certain conditions, and I have tested the impact on various scenarios...

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

@dyzheng dyzheng requested a review from dzzz2001 March 24, 2025 06:26
@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes Bugs Bugs that only solvable with sufficient knowledge of DFT and removed Features Needed The features are indeed needed, and developers should have sophisticated knowledge labels Mar 25, 2025
@mohanchen mohanchen merged commit bbc0a91 into deepmodeling:develop Mar 25, 2025
14 checks passed
kluophysics pushed a commit to kluophysics/abacus-develop that referenced this pull request Mar 25, 2025
@dyzheng @kluophysics
Fix: DFT+U force&stress with of some elements are -1 (deepmodeling#6049)
8ccc774 
Co-authored-by: dyzheng <[email protected]>
dyzheng added a commit to dyzheng/abacus-develop that referenced this pull request Mar 28, 2025
@dyzheng
Fix: DFT+U force&stress with of some elements are -1 (deepmodeling#6049)
9f0d72d 
Co-authored-by: dyzheng <[email protected]>
dyzheng added a commit that referenced this pull request Mar 28, 2025
@dyzheng @dzzz2001
@YuLiu98 @1041176461 @AsTonyshment @Qianruipku @maki49 @WHUweiqingzhou @pxlxingliang @xuan112358 @sunliang98 @Cstandardlib @kirk0830 @BariumOxide13716
Stable branch : update to version 3.10.0 (#6077)
8eed91d 
* Fix: stress error with Dojo pseudopotential and LIBXC

* Fix: nspin2/4 mismatch with nspin1 with PBE

* Fix: add test case to CI

* Fix: delete useless warning of write_dmr

* Fix: DFTU output format

* Fix: error of noncolin and autoset mag

* Fix: reference of noncolin

* Revert "Fix: nspin2/4 mismatch with nspin1 with PBE"

This reverts commit ffd91ff.

* Perf: optimize the stream strategy in module_gint (#5845)

* optimize stream strategy

* limit max threads

* Fix: modify orb info manually (#5853)

* Fix: parse_expression for scientific notation (#5882)

* Fix: parse_expression for scientific notation

* modify openmp strategy (#5898)

* Fix document description for ocp and ocp_set (#5896)

* Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS (#5905)

* Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS

* Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS: fix a minor test issue (304_NO_GO_AF_atommag)

* 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

* Docs: update docs about init_wfc (#5912)

* Fix the wrong symmetry analysis at nspin=2 (#5926)

* analyze magnetic group without time-reversal symmetry

* fix: need to calculate direct coordinates again

* fix a bug about hcontainer in exx nscf (#5927)

* fix cmake bug (#5929)

* inline function of complexarray (#5964)

* modify doc (#5965)

* Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf (#5970)

* Doc: polish Quick Start part of online doc (#6006)

* polish Quick Start in online doc

* set scf_thr 1e-6

* correct typo

* test: fix Dockerfile.intel (#5999)

Co-authored-by: root <pxlxingliang>

* fix the format (#6008)

* Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core (#6018)

* Fix: Enhance the warning message when the XC name cannot be recognized. (#6025)

* Update latest Intel oneAPI default compiler for cxx (#6035)

* Update latest Intel oneAPI default compiler for cxx

* Update elpa version to newest in demo cmake script

* Fix: Angular momentum quantum number check in reading SOC pseudopot file (#6027)

* Fix the angular momentum quantum number check in reading SOC pseudopot file

* Fix related unit test problem and add an SOC pseudopot file

* Refactor SOC check logic for improved readability

* Feature: support the `default` as the value of `dft_functional` when initialize vdw (#5949)

* Feature: support the `default` as the value of `dft_functional` when initialize vdw

* Refactor a littble bit

* Optimize: Compilation time of vdwd3_autoset_xcparam.cpp (#6042)

The compilation time of the vdwd3_autoset_xcparam.cpp file is reduced from 250 seconds to just 5 seconds in my machine.
Thanks to the suggestion from DeepSeek: replacing dynamic initialization with a static array for constructing the std::map

* directly enter exx loop when init_wfc=file (#6019)

* Perf: openmp for cal_force_stress (#5956)

* remove wrong timer

* omp for cal_force_stress

* openmp for cal_force_stress in dftu

* openmp for cal_force_stress in dspin

* little change

* fix bug

* fix a bug

* Fix: DFT+U force&stress with  of some elements are -1 (#6049)

Co-authored-by: dyzheng <[email protected]>

* Fix: add the print header for `cusolvermp` in scf info (#6038)

* fix an output for debug (#6066)

* Perf: optimize cal_DMR and folding_HR (#6068)

* modify variable name

* modify variable name

* change pointer to ptr

* modify variable name

* modify some variable names

* move functions from .cpp to .h

* optimize cal_DMR

* add schedule(dynamic)

* optimize func_folding

* add a check before calculating EXX force (#6067)

* fixing issue #5961 (#6071)

* modify warning output (#6074)

* Version: 3.10.0

---------

Co-authored-by: dzzz2001 <[email protected]>
Co-authored-by: Yu Liu <[email protected]>
Co-authored-by: jiyuyang <[email protected]>
Co-authored-by: Taoni Bao <[email protected]>
Co-authored-by: Qianrui Liu <[email protected]>
Co-authored-by: LUNASEA <[email protected]>
Co-authored-by: wqzhou <[email protected]>
Co-authored-by: Peng Xingliang <[email protected]>
Co-authored-by: Xinyuan Liang <[email protected]>
Co-authored-by: Liang Sun <[email protected]>
Co-authored-by: Chen Nuo <[email protected]>
Co-authored-by: kirk0830 <[email protected]>
Co-authored-by: dyzheng <[email protected]>
Co-authored-by: Jie Bao <[email protected]>
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@dyzheng
Fix: DFT+U force&stress with of some elements are -1 (deepmodeling#6049)
4a2ff64 
Co-authored-by: dyzheng <[email protected]>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@mohanchen mohanchen mohanchen approved these changes

@dzzz2001 dzzz2001 dzzz2001 approved these changes

Assignees
No one assigned
Labels
Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
3 participants
@dyzheng @mohanchen @dzzz2001