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refactor(pw): optimize bspline structure factor grid#7508

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goodchong wants to merge 1 commit into
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goodchong:refactor
Open

refactor(pw): optimize bspline structure factor grid#7508
goodchong wants to merge 1 commit into
deepmodeling:developfrom
goodchong:refactor

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Summary

  • Populate only the local FFT z slab in bspline structure factor setup
  • Remove the full nxyz staging array and zpiece_to_all scatter path
  • Use vector-managed temporary buffers for bspline grids and coefficients

Tests

  • git diff --check
  • cmake --build /tmp/abacus-structure-factor-compile --target module_pwdft -j2
  • /tmp/abacus-structure-factor-compile/abacus_pw_ser in tests/01_PW/032_PW_15_CF_CS_bspline

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