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feat(dfpt): iteration logging and dead-code cleanup - #8164

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Zanthoxylum wants to merge 66 commits into

deepmodeling:developfrom

Zanthoxylum:dfpt-io

Open

feat(dfpt): iteration logging and dead-code cleanup#8164
Zanthoxylum wants to merge 66 commits into
deepmodeling:developfrom
Zanthoxylum:dfpt-io

Commits on Aug 14, 2026
- Refactor: extract ModuleCell::ReciprocalGrid base for k/q grids (Phase 1)
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  9e63c77
- Refactor: QList on ReciprocalGrid base with star reduction + tests (Phase 2)
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  ea27f3b
- Feat: LittleGroup interface for q-point irreps + wire QList (Phase 3)
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  2ca25c4
- Feat: DFPT per-irrep SCF loop via DFPT_IrrepData adapter + tests (Phase 4)
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  914dfd1
- Feat: complete QList q-point management (Cartesian, file read, print, use_irreps)
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  c6a7433
- Feat: reserve DFT+U interface for DFPT (U0)
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  3599973
- Feat: k+q plane-wave basis enumeration for DFPT (C0)
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  fe30cb7
- Feat: first-order perturbation potentials for DFPT (C1)
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  dc8a716
- Feat: projected CG Sternheimer solver for DFPT (C2)
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- Feat: first-order density response for DFPT (C3)
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  e9ac116
Commits on Aug 17, 2026
- Feat: dynamical matrix for DFPT (C4 guard + C5)
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  d1a1fc0
- Feat: q->0 response for DFPT (C6: eps, Born, v_hartree_q, XC contract)
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  275dfab
- Feat: wire DFPT driver and esolver factory (C7)
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  78419b1
- Fix: DFPT screening-channel calibration (q=0 completion, XC central difference, per-displacement reset)
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  a004742
- Fix: DFPT plain-mixing default beta 0.7 -> 0.4 (small-G Coulomb stiffness)
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  57f7415
Commits on Aug 18, 2026
- Docs: record DFPT stage-B gap audit and revised execution plan
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  d83d435
- Feat: INPUT-driven DFPT parameters (dfpt_qmesh/qfile/compute_q0/loto/conv_thr/max_iter/mix_beta)
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  297a2b3
- Test: sync DFPT serial references to production conventions
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  b64ad9f
- Fix: multi-k DFPT ball-label matching and smeared-occupation projector cliff
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  dc82fac
- Docs: record multi-k DFPT root causes and FD validation matrix in PLAN
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  276a444
- Fix: reject metallic smearing occupations in DFPT with an explicit guard
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  2cf780d
- Docs: record validation-ladder extension, metallic-regime boundary, MPI smoke in PLAN
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  6dbb872
- Docs: record non-Gamma q smoke results (dfpt_qfile end-to-end, q<->-q consistency)
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  346ab2f
Commits on Aug 19, 2026
- Fix: drop spurious 1/nk in DFPT eps/born sums; wg already carries full BZ weight
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  38cee30
- Docs: record continuation plan (P0-1 uncommitted-fix intake, P0-2 Zstar bug, P0-3 B0 closeout, B2-B4, cleanup, A)
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  3e376d2
- Fix: gate same-atom d2V_ext on 2q reciprocal; drop spurious ion_ion delta/3
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  2da1a4e
- Debug: DFPT design-phase probes (ZDBG/BPT/NOSC/D2MID/DYNCHK/XB)
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  4801371
- Docs: P0-1 done (2q-reciprocal d2 gate intake, order-dependence fix, 28/28 serial)
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  4db12d7
- DFPT q0: star-rotate the symmetry-reduced eps/Z* tensor sums
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  0d510b8
Commits on Aug 20, 2026
- DFPT q0: Sternheimer screened Z* (v4), QE-anchored eps 16pi fix, zstar_eu cross-check probe
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  8124a7f
- DFPT q0: promote the E-field SCF solve, compute_eps to the dielec.f90 screened form
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  98c7f11
- DFPT: build_occ_kq diagnostic detail in the commensurability error; PLAN P0-3 intake (non-Gamma-q chain defect, eps SCF promotion record)
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  be3e5ee
Commits on Aug 24, 2026
- DFPT: fix q!=Gamma phonon frequencies (missing spin factor 2 in drho), KQ dual-reservoir completeness, term3 d2 ungating
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  a915352
- DFPT PLAN: P0-3 non-Gamma-q defect root-caused and fixed (drho spin factor 2, a915352cd)
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  d4a6e9a
- DFPT B2: formalize the phonon output (multi-q report, LO-TO corrected frequencies, data-layer loto direction)
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  63060a7
- DFPT B3: Kerker-preconditioned density mixing in DFPT_Rho
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  6a3caf5
- DFPT B4: sink the (q,irrep) SCF ledger into DFPT_PW_Data, retire the DFPT_IrrepData adapter
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  3904ecf
Commits on Aug 25, 2026
- DFPT: retire the B-phase validation instrumentation (net -977 lines)
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  dbaa0e8
Commits on Aug 28, 2026
- delete PLAN
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  3152fff
- merge: 合并 origin/develop
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  dc99085
Commits on Sep 1, 2026
- Merge remote-tracking branch 'origin/develop' into dfpt-csj
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  7690d20
- Fix: adapt DFPT to the refactored Plus_U interface (compile break + U guard)
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  469cdbf
- Fix: reduce PR global dependency budget to non-increasing
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  b1f7f61
- Fix: link K_Vectors/ReciprocalGrid sources into tests broken by the ReciprocalGrid refactor
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  c42f4f2
- Merge branch 'deepmodeling:develop' into dfpt-csj
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  authored
  4f17ffd
- Fix: link K_Vectors/ReciprocalGrid sources into LCAO-side tests and add new DFPT objects to Makefile.Objects
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  5d927dc
- Docs: resync parameters.yaml and input-main.md with the C++ Input_Item generator
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  a321bf1
- Fix: compile reciprocal_grid.cpp in deepks unit tests
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  7e6f180
- Fix: use threadsafe death tests in DFPT suites to avoid fork-in-threaded-process deadlock
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  a8185af
- Refactor DFPT unit tests: consolidate ctor/dtor stubs into shared dfpt_test_mocks.cpp (mirror tmp_mocks.cpp convention); absorb dftu_test_support.cpp
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  ae3e9d1
- Refactor DFPT unit tests: share the cubic-cell/stru_lib fixture between pw_data and pw_run tests (dfpt_stru_fixture)
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  4f451c4
- Refactor DFPT serial tests: derive pert/rho/phon/q0 fixtures from a shared DFPTSerialBase (cell/basis/data setup, Coulomb/NC atom builders, analytic dVloc reference)
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  f19f00c
- test(dfpt): dedupe repeated analytic blocks in the phon serial test
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  b2a7880
Commits on Sep 15, 2026
- merge: 同步 origin/develop（DFPT 已由 #7875 入上游，取 #7894 更新为准）
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  b36c463
Commits on Sep 17, 2026
- fix(dfpt): correct dn sign in k+q occupied-state ball folding
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  c92ecc8
- merge: 同步 origin/develop（#7980-#7984 测试去 access hack、#7975 EXX 提示等）
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  committed
  bb4f4e4
Commits on Oct 16, 2026
Commits on Oct 17, 2026

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