A beta version of the DFPT program - #7875

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Zanthoxylum wants to merge 40 commits into

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Zanthoxylum:dfpt-csj

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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8c4c1c7
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