Problem 2 of Final Assignment for Parallel Programming: Parallel Optimization of Eigenvalue Solution via Iterative Methods#7492
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L12345j wants to merge 22 commits into
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Problem 2 of Final Assignment for Parallel Programming: Parallel Optimization of Eigenvalue Solution via Iterative Methods#7492L12345j wants to merge 22 commits into
L12345j wants to merge 22 commits into
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PPCG_5.29
Add bpcg kernel op
test: extend hsolver bpcg and ppcg unit tests
PPCG_6.2_xyr
Improve PPCG boundary tests and small-subspace handling
PPCG: rebase onto latest L12345j/develop
Improve hsolver PPCG tests and add test report target
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Pull request overview
This PR introduces a new PPCG (Projected Preconditioned Conjugate Gradient) block eigensolver into the HSolver (plane-wave) path and expands HSolver unit tests, including additional BPCG kernel correctness/thread-consistency checks and a helper to generate test reports.
Changes:
- Add
DiagoPPCGimplementation and integrate it intoHSolverPWviadiago_method = ppcg. - Extend HSolver unit tests with PPCG/BPCG validation against LAPACK and add BPCG kernel tests (incl. OpenMP consistency).
- Add a CMake custom target + script to generate HSolver unit test reports.
Reviewed changes
Copilot reviewed 9 out of 9 changed files in this pull request and generated 6 comments.
Show a summary per file
| File | Description |
|---|---|
| source/source_hsolver/diago_ppcg.h | Declares the PPCG solver API and internal workspace/state. |
| source/source_hsolver/diago_ppcg.cpp | Implements PPCG iteration, subspace projection, and orthonormalization. |
| source/source_hsolver/hsolver_pw.cpp | Adds ppcg as a selectable diagonalization method in PW HSolver. |
| source/source_hsolver/kernels/bpcg_kernel_op.cpp | Adds OpenMP thresholds/guards and refactors some kernels for thread-safe reductions. |
| source/source_hsolver/test/diago_ppcg_test.cpp | Adds PPCG unit tests, LAPACK comparisons, and consistency checks. |
| source/source_hsolver/test/diago_bpcg_test.cpp | Extends BPCG tests, fixes indexing, adds kernel tests and OpenMP consistency checks. |
| source/source_hsolver/test/CMakeLists.txt | Adds PPCG test target, copies test assets into build dir, adds report target. |
| source/source_hsolver/test/generate_hsolver_test_report.sh | Adds helper script to run HSolver unit tests and write logs/JUnit XML. |
| source/source_hsolver/CMakeLists.txt | Adds diago_ppcg.cpp to HSolver build objects. |
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| // Cholesky: gram = U^H U (upper), then invert U in-place -> gram holds inv(U) in upper triangle | ||
| int info = 0; | ||
| lapackConnector::potrf('U', ncols, gram.data<T>(), ncols, info); | ||
| assert(info == 0); | ||
| lapackConnector::trtri('U', 'N', ncols, gram.data<T>(), ncols, info); | ||
| assert(info == 0); |
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| #include "source_hsolver/kernels/bpcg_kernel_op.h" // reuse normalize_op / apply_eigenvalues_op / precondition_op | ||
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| #include "source_base/module_container/base/third_party/lapack.h" | ||
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| ctest --test-dir "$build_dir" -V -R "$test_regex" --output-junit "$xml_file" 2>&1 | tee "$log_file" | ||
| status=${PIPESTATUS[0]} | ||
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| TEST(DiagoPPCGTest, ComprehensiveBenchmark) | ||
| { |
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| std::string filename = "H-KPoints-Si2.dat"; | ||
| ifs.open(filename); | ||
| if (!ifs.is_open()) | ||
| { | ||
| std::cout << "Error opening file " << filename << std::endl; | ||
| exit(1); | ||
| } | ||
| DIAGOTEST::readh(ifs, hm); |
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| namespace hsolver { | ||
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| namespace lapackConnector = container::lapackConnector; |
mohanchen
changed the title
mohanchen
added
project_learning
Diago
Address hsolver PPCG test review comments
Add missing functional include for DiagoPPCG
Link PPCG sources into hsolver pw tests
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This PR adds a PPCG eigensolver implementation for the HSolver module and extends the related unit tests.
Main changes:
diago_method = ppcg.Testing:
MODULE_HSOLVER_ppcgMODULE_HSOLVER_bpcgNotes: