Reset BFGS history after cell changes#7507
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Pull request overview
This PR aims to improve the robustness of cell-relax workflows by resetting ionic BFGS-related optimizer history whenever the unit cell changes, avoiding reuse of stale quasi-Newton state across discontinuous cell updates.
Changes:
- Call a new
Ions_Move_Methods::reset_after_cell_change()hook after cell updates inIonCellOptimizer::relax_step(). - Add reset APIs to ionic optimizers (
Ions_Move_BFGS::reset(),Ions_Move_BFGS2::reset()) and wire them throughIons_Move_Methods. - Clear common convergence/iteration/energy-tracking state in
Ions_Move_Methodswhen a reset is triggered.
Reviewed changes
Copilot reviewed 7 out of 7 changed files in this pull request and generated 2 comments.
Show a summary per file
| File | Description |
|---|---|
| source/source_relax/relax_nsync.cpp | Triggers ionic optimizer reset after a cell change during cell-relax. |
| source/source_relax/ions_move_methods.h | Declares the new reset_after_cell_change() API. |
| source/source_relax/ions_move_methods.cpp | Implements reset logic and logging for BFGS-related methods. |
| source/source_relax/ions_move_bfgs.h | Declares Ions_Move_BFGS::reset(). |
| source/source_relax/ions_move_bfgs.cpp | Implements BFGS state/history reset behavior. |
| source/source_relax/ions_move_bfgs2.h | Declares Ions_Move_BFGS2::reset(). |
| source/source_relax/ions_move_bfgs2.cpp | Implements traditional BFGS2 “reinitialize on next step” reset behavior. |
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| else if (method == "cg_bfgs") | ||
| { | ||
| reset_common_state(); | ||
| this->bfgs.reset(); | ||
| ofs << " Reset ionic BFGS history after cell change." << std::endl; | ||
| } |
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| void Ions_Move_Methods::reset_after_cell_change(const std::vector<std::string>& relax_method, std::ofstream& ofs) | ||
| { | ||
| ModuleBase::TITLE("Ions_Move_Methods", "reset_after_cell_change"); | ||
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|
||
| if (relax_method.empty()) | ||
| { | ||
| return; |
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