fix dcu error - #3
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kunkunblueberry
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* Fix C++ compiler warning * Refactor Exx_LRI::cal_exx_stress() to LibRI loop3 * Feature: add input and info CV_grad_R_threshold for exx * Delete exx_lri.set_csm_threshold() * Update LibRI in toolchain to v0.2.0 * Update submodule deps/LibRI to v0.2.0 * fix include * change ref in integrate_test * change ref in integrate_test * change ref results for no cauchy screening (dyzheng#3) --------- Co-authored-by: LUNASEA <33978601+maki49@users.noreply.github.com>
dyzheng
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Aug 17, 2026
- LCAO operator 模式锚点 #3（12 用例全 rc=0，串行 OMP=1）：9 标签位移系 + bn_test/test_stru_target（4-rank）+ relax；Γ 列入 tests/deltap_bn_sampling/results.csv；bn_center 重跑与 P3 逐位一致。 B 原子 τ=0 ⇒ Γ_B 结构性 ≈0.01，|γ−t|≈4 rad 为预期（约束在 Γ），非回归。 - PW Γ 锚点生产档 tests/deltap_pw_h2o_anchor/：λ=0 Γ/atom= (5.236100,1.348236,1.348093)；λ=−0.01 escon=+0.079529=λΣΓ 恒等 ✓。 - L9 根因级修复：合成 D_I 独立随机相位使 Wilson 乘积 |prod|≈0（arg 无定义， seed 换不掉——'seed 188' 系错误判据）+ T5 逐元素随机相位非规范变换 + T8 均匀相位旋转非结构位移。修复：D_I 正交归一 2×2 块 + T5 周期逐带规范 + T8 perturb_D_I 结构扰动 ⇒ smoothness 8/8、deltap 单测 5/5。 - 文档：2026-08-17-deltap-anchor3-rebuild.md + dev log + TODO 4.1 ✅ + 能力边界 L9 解除 + progress-summary。
dyzheng
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Aug 17, 2026
- Γ-path relax（t_Γ*=自然 Γ 冻结，h2o1）：4 离子步收敛，与纯 DFT 基线 逐点一致（能量差 ≤1.4e-4 eV、力差 ≤1.2e-3 eV/Å），λ 全程 1e-5–1e-4 Ry - 判据裁定：严格逐步单调在纯 DFT 即不成立（BFGS 过冲）→ 4.1 'F_H1z 限制'归因修正（非 HK 力项） - 根因修复 esolver_ks_lcao.cpp：无 target 时 p.target 全零非空 → 隐式 Γ→0 约束污染 relax 力；现真正清空（PW 路径保持文档化 γ→0 语义） - 验证：无 target relax 与纯 DFT 一致到 1e-13 eV/1e-6 eV/Å；center 用例与锚点 #3 逐位一致；deltap 单测 5/5
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force_op.hip.cu
onsite_op.hip.cu
stress_op.hip.cu