supporting relax_methods in v3.10.1 less than those mentioned in manual #7017
Description
Describe the bug
ABACUS v3.10.1
Atomie-orbital Based Ab-initio Computation at UStcWebsite: http://abacus.ustc.edu.cn/Documentation: https://abacus.deepmodeling.com/Repository: https://github.com/abacusmodeling/abacus-develophttps://github.com/deepmodeling/abacus-developCommit: unknown
Wed Mar 11 21:41:25 2026
NOTICE
The parameter relax_method must be 'cg', 'bfgs', 'sd', 'cg_bfgs' or 'bfgs_trad'!CHECK IN FILE : OUT.PdSe2/warning.log
In manual
Note: In the 3.10-LTS version, the type of this parameter is std::string. It can be set to"cg","bfgs","cg_bfgs","bfgs_trad","lbfgs","sd","fire".
moreover, the version of abacus-develop branch is 3.9.0.11,older than latest released version 3.9.0.25, which looks like missing some functions mentioned in manual. For instance, the manual said recent version support fix_axes function within any relax_new setting, but the abacus-develop requires particular choice upon the relax_new tag.
Furthermore, I would like to suggest that could developers consider the relaxation with constraints on fixing the 3x3 lattice matrix, which can provide more relaxation styles than current constraints., for example, for a rectangular cell, we often want the the [1,1],[2,2],[3,3] element of lattice matrix could be optimized while the rest be fixed. however, in the current framework, it looks can not be supported by any current constraints.
Best,
Tao
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).