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Feature: Add PPCG iterative diagonalization solver #7404

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Feature: Add PPCG iterative diagonalization solver #7404

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4acf8ca
2025PKUCourseHW5: Case: 1 - Change rank_seed_offset to static const
Silver-Moon-Over-Snow Mar 28, 2026
c54aac5
Merge pull request #1 from Silver-Moon-Over-Snow/Silver-Moon-Over-Sno…
Silver-Moon-Over-Snow Mar 28, 2026
902a6a3
Merge branch 'deepmodeling:develop' into develop
Silver-Moon-Over-Snow Apr 7, 2026
42417ad
Merge branch 'deepmodeling:develop' into develop
Silver-Moon-Over-Snow Apr 8, 2026
7649894
Merge branch 'deepmodeling:develop' into develop
Silver-Moon-Over-Snow May 30, 2026
f93ba7c
feat: add DiagoPPCG solver (Projection Preconditioned Conjugate Gradi…
Silver-Moon-Over-Snow May 30, 2026
0496c6c
fix: stabilize DiagoPPCG - potrf retry, sygvd double-call, and orthon…
Silver-Moon-Over-Snow May 30, 2026
30276e4
fix: stabilize PPCG for nband>1 - Krylov fallback, M save/restore, CG…
Silver-Moon-Over-Snow May 30, 2026
f06ad8a
fix: use full complex inner product for gradient/vector projections
Silver-Moon-Over-Snow May 30, 2026
a4729c8
fix: remove extra chol_qr_active after update_one_block in BLOCK_SUBS…
Silver-Moon-Over-Snow May 31, 2026
49f70c2
revert: remove unintended 'static' from rank_seed_offset in sto_wf.cpp
Silver-Moon-Over-Snow May 31, 2026
3713712
fix: use real-only initial wavefunctions in PPCG unit test
Silver-Moon-Over-Snow May 31, 2026
c2a32db
fix: disable 3-block [psi,w,p] subspace to prevent M-matrix ill-condi…
Silver-Moon-Over-Snow Jun 3, 2026
8340fd7
fix: use rr_step=1 for CG to prevent Cholesky band mixing
Silver-Moon-Over-Snow Jun 3, 2026
126fdc8
fix: remove orth_cholesky before rayleigh_ritz in CG RR path
Silver-Moon-Over-Snow Jun 5, 2026
5c287c5
fix: add initial Rayleigh-Ritz to CG strategy
Silver-Moon-Over-Snow Jun 5, 2026
22ce9d2
temp: remove CG test, keep only BLOCK_SUBSPACE
Silver-Moon-Over-Snow Jun 5, 2026
c7bba69
chore: remove .claude/settings.json, add to .gitignore
Silver-Moon-Over-Snow Jun 5, 2026
f7a1ea0
fix: use exact quadratic root in line_minimize for CG strategy
Silver-Moon-Over-Snow Jun 5, 2026
187c1f0
fix: use subspace diagonalization for CG non-RR eigenvalues; re-enabl…
Silver-Moon-Over-Snow Jun 6, 2026
c1840ef
fix: revert BLOCK_SUBSPACE to use_p=false to avoid M singularity
Silver-Moon-Over-Snow Jun 6, 2026
765064a
Merge branch 'develop' into ppcg
Silver-Moon-Over-Snow Jun 6, 2026
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1 change: 1 addition & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -27,3 +27,4 @@ toolchain/install/
toolchain/abacus_env.sh
.trae
compile_commands.json
.claude/
1 change: 1 addition & 0 deletions source/source_hsolver/CMakeLists.txt
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Expand Up @@ -4,6 +4,7 @@ list(APPEND objects
diago_david.cpp
diago_dav_subspace.cpp
diago_bpcg.cpp
diago_ppcg.cpp
para_linear_transform.cpp
hsolver_pw.cpp
hsolver_lcaopw.cpp
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