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Feat: add PPCG solver for PW diagonalization (reopened) - #8042

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cheerly-pku wants to merge 179 commits into

deepmodeling:developfrom

cheerly-pku:ppcg-v2-reopen

Open

Feat: add PPCG solver for PW diagonalization (reopened)#8042
cheerly-pku wants to merge 179 commits into
deepmodeling:developfrom
cheerly-pku:ppcg-v2-reopen

Commits on Mar 28, 2026
- 2025PKUCourseHW5: Case: 1 - Change rank_seed_offset to static const
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  authored
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- Merge pull request #1 from Silver-Moon-Over-Snow/Silver-Moon-Over-Snow_Small-Changes
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  authored
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Commits on Apr 7, 2026
- Merge branch 'deepmodeling:develop' into develop
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  authored
  902a6a3
Commits on Apr 8, 2026
- Merge branch 'deepmodeling:develop' into develop
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  authored
  42417ad
Commits on May 30, 2026
Commits on May 31, 2026
- fix: remove extra chol_qr_active after update_one_block in BLOCK_SUBSPACE
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  a4729c8
- revert: remove unintended 'static' from rank_seed_offset in sto_wf.cpp
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Commits on Jun 3, 2026
Commits on Jun 5, 2026
- fix: remove orth_cholesky before rayleigh_ritz in CG RR path
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  126fdc8
- fix: add initial Rayleigh-Ritz to CG strategy
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  5c287c5
- temp: remove CG test, keep only BLOCK_SUBSPACE
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- chore: remove .claude/settings.json, add to .gitignore
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  c7bba69
- fix: use exact quadratic root in line_minimize for CG strategy
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Commits on Jun 6, 2026
Commits on Jun 11, 2026
- test: expand PPCG unit tests with 6 test cases across diverse matrices
  
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- Merge branch 'develop' into ppcg
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- test: add 23 PPCG unit tests + 2 performance benchmarks
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Commits on Jun 16, 2026
- Merge branch 'develop' into ppcg
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- Stabilize DiagoPPCG LAPACK fallback paths
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- Trigger CI rerun
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Commits on Jun 17, 2026
- Remove local Claude ignore rule
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  7fa4262
- Fix PPCG Hermitian subspace LAPACK usage
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  2824e76
Commits on Jun 22, 2026
- Make PPCG usable from PW solver
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  4643b43
- Link PPCG into hsolver PW tests
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  8dac3d7
- Use complex Rayleigh-Ritz in PPCG line minimization
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Commits on Jun 23, 2026
- Preserve band identity in PPCG line minimization
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Commits on Jun 25, 2026
- Restore stable PPCG line minimization
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  fb4f10d
- Allow complex PPCG line-search steps
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  a9791f5
- Add optional PPCG residual trace
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Commits on Jun 26, 2026
- Document PPCG PW integration
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  5ca458d
- Unify PPCG LAPACK calls through ct::kernels layer
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  3e77c35
- Link PPCG test with container kernels
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  3aff00c
- Avoid PPCG dependency on hegvd wrapper change
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  79607ca
- Make PPCG tests C++11 compatible
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  d6407cd
- Revert PPCG ATen LAPACK refactor
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Commits on Jul 1, 2026
- Preserve hsolver test CMake EOF style
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Commits on Jul 2, 2026
- Refactor PPCG LAPACK calls through ATen kernels
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  ef80502
- Refactor PPCG block subspace solver
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- Link EXX info in hsolver PW test
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  da1f555
- Quiet PPCG quick benchmark output
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  e305e77
- Harden PPCG generalized eigensolver fallback
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  d7627b2
- Use Cholesky reduction for PPCG generalized solves
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  2c8bf32
- Use BLAS and pool reductions in PPCG projections
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  7f566b5
- Complete PPCG pool reductions
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Commits on Jul 3, 2026
- Merge branch 'develop' into ppcg
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  377fe68
- Parallelize local PPCG vector operations
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  committed
  7e2c8b5
- Reduce PPCG projection reductions
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  a238aed
- Batch PPCG convergence reductions
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  53fa285
- Batch PPCG subspace Gram builds
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- Reuse PPCG block bases
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- Split PPCG helper headers
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  f55a88e
- Fix PPCG governance check findings
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  4314ebb
- Reduce PPCG temporary allocations
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Commits on Jul 4, 2026
- Avoid redundant PPCG Gram initialization
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  d33ddb0
- Reuse PPCG Rayleigh-Ritz workspaces
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- Reduce PPCG subspace initialization
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  c7d1617
- Skip unused PPCG direction updates
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- Apply PPCG S operator on active columns
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  f215024
- Avoid unused PPCG direction workspaces
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  f8f3900
- Remove unused PPCG helpers
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  10c3123
- Drop unused PPCG gradient history
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  d31d9e2
- Keep PPCG block subspace two-block only
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  ffa2f72
- Use GEMM for PPCG projections
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  cfa57b4
- Avoid PPCG projection copies for contiguous columns
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  d959dbf
- Generalize contiguous PPCG projection basis
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  dc13fa6
- Use GEMM for PPCG CG gradient projection
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  da90829
- Fast path contiguous PPCG column copies
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  48dc80c
- Test PPCG with padded leading dimension
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  4da5661
- Cover PPCG overlap with padded leading dimension
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  4d21088
- Validate PPCG H operator input
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  550e807
- Reject non-finite PPCG inputs
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  caacb1f
- Document PPCG use of pw_diag_ndim
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  f1b8063
- Reserve PPCG active worklists
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Commits on Jul 6, 2026
- Reserve PPCG projection buffers
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  fdca80a
- Cover PPCG residual trace output
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Commits on Jul 7, 2026
- Bridge PPCG through device H and S operators
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  a910418
- Reuse PPCG block subspace buffers
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- Document PPCG device bridge status
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Commits on Jul 8, 2026
- Merge remote-tracking branch 'upstream/develop' into ppcg
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- Merge remote-tracking branch 'upstream/develop' into ppcg
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  c3bbfe4
- Reduce PPCG public header includes
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  b2ae9f7
- Tighten PPCG OpenMP updates
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  553d25e
- Reduce PPCG subspace scaling overhead
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  d47d633
- Tidy PPCG test includes
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  8c79a70
- Clarify PPCG subspace scaling scratch
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  e3fed1f
Commits on Jul 15, 2026
- Merge remote-tracking branch 'upstream/develop' into ppcg
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- Sync generated INPUT documentation
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  4260d50
- Reuse generalized eigensolver in PPCG
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  8d62627
Commits on Aug 12, 2026
- Revise the ppcg code based on Professor Chen's review comments
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  38034b9
- Merge upstream/develop into pr-7580: resolve ks_solver doc conflicts (keep both ppcg and bpcg)
  
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  55d99fc
- Fix missing explicit instantiation of Parallel_Reduce::reduce_pool for float*
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  483f465
- Retrigger CI
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Commits on Aug 22, 2026
Commits on Aug 23, 2026
Commits on Aug 24, 2026
Commits on Aug 25, 2026
- Fix input-main.md formatting for pw_diag_rr_step
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Commits on Aug 26, 2026
- Drop the solver-specific avg_iter column from the comparison benchmark
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  b0e1748
- Add a --strategy option to the solver comparison benchmark
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Commits on Aug 31, 2026
Commits on Sep 1, 2026
- Add LOBPCG search-direction block to PPCG and use residual convergence
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Commits on Sep 2, 2026
- Make the PPCG search-direction restart deterministic
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- Merge remote-tracking branch 'deepmodeling/develop' into pr-7580
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Commits on Sep 9, 2026
Commits on Sep 28, 2026
- Fix PPCG MPI wrapper and test naming
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Commits on Oct 3, 2026
- Align PPCG test dependencies with CG and Davidson
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  270af56
- Trigger CI
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  a06eeaf
- Merge upstream develop into ppcg-v2-reopen
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Commits on Oct 4, 2026
- Merge deepmodeling develop and resolve PR conflicts
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  1ba5fca
- Connect PPCG to Hamiltonian operator callbacks
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  280f00d
- Remove obsolete SDFT solver test target
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  6ecc412
- Update solver comparison for HSOperator API
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  91f254f
- Finish solver comparison API migration
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  a9ce7ae
- Link PPCG into stochastic solver test
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Commits on Oct 8, 2026
- Fix PPCG local subspace rank deficiency
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  dd52aef
- Merge remote-tracking branch 'deepmodeling/develop' into ppcg-v2-reopen
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Commits on Oct 10, 2026
- Fix PPCG lowest-root selection and convergence status
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  c0fa5c6
- Preserve legacy NSCF iteration behavior
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  d3ee84c
- Refresh PPCG integration references
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  74cd30b
Commits on Oct 11, 2026
- Fix PPCG cutoff roots and integration checks
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  72dceaa
Commits on Oct 12, 2026
- Merge deepmodeling/develop into ppcg-v2-reopen
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  ff7edec
- test: tighten PPCG input and convergence checks
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  2014d08
- fix: ignore trailing blank lines in file comparisons
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  65c6050
- fix: serialize PPCG residual tracing under MPI
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Commits on Oct 13, 2026
Commits on Oct 14, 2026
- Merge develop into ppcg-v2-reopen
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  committed
  b5d5fdb

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