fix bfgs bug#7483
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Pull request overview
This PR fixes an early-return condition in the BFGS-based ionic relaxation update step by checking the maximum absolute displacement component, avoiding incorrect termination when all displacement components are negative.
Changes:
- Replace
max_element(dpos)threshold check with amax_abs_dposcomputation usingstd::abs. - Prevent erroneous early
returninIons_Move_BFGS2::Update()when displacements are negative but non-negligible.
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| double threshold=1e-7; | ||
| if(*max_element(dpos.begin(), dpos.end()) < threshold) | ||
| double max_abs_dpos = 0.0; | ||
| for (const double value : dpos) | ||
| { | ||
| max_abs_dpos = std::max(max_abs_dpos, std::abs(value)); | ||
| } | ||
| if (max_abs_dpos < threshold) |
added 2 commits
June 18, 2026 15:48
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Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)