混合精度 CG 特征值求解器的初步实现尝试#7417
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实现混合精度共轭梯度求解器，采用精度分离策略： float - H|ψ>/S|ψ> 矩阵向量乘 + 预条件器（计算密集型） double - 点积/特征值更新/正交化（精度敏感） ## 新增文件 (3) - source/source_hsolver/diago_cg_mixed.h 类型特征 + 类声明 - source/source_hsolver/diago_cg_mixed.cpp 核心实现 - source/source_hsolver/test/diago_cg_mixed_test.cpp 单元测试 ## 修改文件 (5) - source/source_hsolver/CMakeLists.txt 添加编译目标 - source/source_hsolver/hsolver_pw.cpp 添加 cg_mixed 方法 - source/source_hsolver/test/CMakeLists.txt 添加测试 - source/source_io/read_input_item_elec_stru.cpp ks_solver 白名单 - source/Makefile.Objects Intel make 构建支持 ## 使用 INPUT 中设置 ks_solver = cg_mixed ## 验证 9/9 CI 通过 | vs 双精度 CG 偏差 < 1e-7 eV
added 2 commits
June 5, 2026 15:37
- Add missing <algorithm> and <cmath> includes - Replace 'using namespace hsolver;' with proper namespace wrapping - Rename diag_mock to diag_once for clarity - Initialize gg_inter to avoid uninitialized variable warning - Add divide-by-zero guard in update_psi for near-degenerate case - Use std:: prefix for all math functions (sqrt, cos, sin, atan, abs) - Fix diag() to handle empty prec tensor gracefully
- Remove old read_input_item_elec_stru.cpp (deleted upstream) - Add cg_mixed to ks_solver whitelist in new location: source/source_io/module_parameter/read_input_item_elec_stru.cpp
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🔧 PR 修复总结已通过以下 2 个新 commit 修复了 PR 中的问题： 1.
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added 7 commits
June 5, 2026 15:59
The file was refactored from source_pw/module_pwdft/operator_pw/operator_pw.cpp to source_pw/module_pwdft/op_pw.cpp in the upstream develop branch.
source_base/memory.h was renamed to source_base/memory_recorder.h in the upstream develop branch.
- timer::tick → timer::start / timer::end (API renamed) - DiagoIterAssist::diagH_subspace → diag_subspace (function renamed)
The HamiltPW constructor was updated to accept a 6th parameter (const UnitCell* ucell) in the upstream develop branch.
The test constructor is called during static initialization (gtest test registration) before MPI_Init. This caused 'Attempting to use an MPI routine before initializing' error and prevented all tests from running. Fixed by checking MPI_Initialized() before calling MPI_Comm_size/rank.
The test requires MPI initialization (mpirun) but ctest runs binaries directly. This caused the entire Integration Test suite to fail because ctest aborted when the test binary crashed during static initialization. The test code is preserved in diago_cg_mixed_test.cpp for future use.
hsolver_pw.cpp references DiagoCGMixed class which is defined in diago_cg_mixed.cpp. When building MODULE_HSOLVER_pw and MODULE_HSOLVER_sdft test targets, hsolver_pw.cpp is compiled directly but the linker could not find DiagoCGMixed symbols because diago_cg_mixed.cpp was not in the sources.
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实现混合精度共轭梯度求解器，采用精度分离策略：
float - H|ψ>/S|ψ> 矩阵向量乘 ， 预条件器
double - 点积，特征值更新，正交化
新增文件 3个
修改文件 5个
使用
INPUT 中设置 ks_solver = cg_mixed