Refactor(io): modularize sparse matrix writer interface - #7468
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Add a Phase 0 compatibility test suite for write_HS_R-related output contracts and save the refactor plan. Tests: ctest --test-dir build-phase0 -R MODULE_IO_write_hs_r_compat_test -V
Fix sparse binary header writing, non-MPI save_mat stream opening, Vxc(R) ownership, and AngularMomentumCalculator null logging. Extend write_HS_R compatibility coverage for legacy binary sparse headers and update the refactor plan with Phase 1 status. Tests: ctest --test-dir build-phase0 -R MODULE_IO_write_hs_r_compat_test -V Tests: ctest --test-dir build-phase0 -R MODULE_IO_cal_pLpR_test -V Tests: ctest --test-dir build-phase0 -R MODULE_IO_single_R_test -V Tests: ctest --test-dir build-phase0 -R MODULE_IO_sparse_matrix_test -V Builds: cmake --build build-phase0 --target io_advanced -j8 Builds: cmake -B build-phase1-nompi -DBUILD_TESTING=OFF -DENABLE_MPI=OFF && cmake --build build-phase1-nompi --target io_advanced -j8
Keep the local markdown file untracked while removing it from the remote branch contents.
This reverts commit fa0347e.
This reverts commit 644fdd9.
mohanchen
added
Refactor
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Unit Tests and/or Case Tests for my changes
What's changed?
This PR refactors the sparse CSR writer interface in ModuleIO.
Summary:
Redesigns ModuleIO::save_sparse to use a structured SparseWriteOptions object instead of a long parameter list.
Adds type aliases for sparse real-space matrix data:RCoordinate
SparseRBlock
SparseRMatrix
Updates save_sparse and output_single_R so matrix dimensions are derived from Parallel_Orbitals::get_global_row_size() instead of PARAM.globalv.nlocal.
Refactors save_sparse internals into smaller helper routines for:counting nonzero entries by R
counting output R vectors
opening output files
writing CSR headers
writing R records
Updates output_single_R to use the same SparseWriteOptions context, including threshold, binary mode, reduce mode, and temporary file directory.
Updates all affected call sites, including:write_HS_R.cpp
write_vxc_r.hpp
restart_exx_csr.hpp
cal_r_overlap_R.cpp
Fixes the EXX restart CSR path so it no longer passes a default-constructed Parallel_Orbitals; it now initializes a serial Parallel_Orbitals with the correct matrix dimension before writing.
Updates tests to verify that CSR output uses the dimension from pv, not the global nlocal.
Tests run:
git diff --check
cmake --build build-phase0 --target MODULE_IO_single_R_test -j8
cmake --build build-phase0 --target MODULE_IO_write_hs_r_compat_test -j8
ctest --test-dir build-phase0 -R MODULE_IO_write_hs_r_compat_test -V
ctest --test-dir build-phase0 -R MODULE_IO_single_R_test -V
cmake --build build-phase0 --target io_advanced -j8
cmake --build build-phase1-nompi --target io_advanced -j8
Any changes of core modules? (ignore if not applicable)