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Feature: LR-TDDFT analytical forces (gradients) by Z-vector method and excited-state geometry relaxation - #8069

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maki49 wants to merge 106 commits into

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maki49:LR-Grad-relax

Open

Feature: LR-TDDFT analytical forces (gradients) by Z-vector method and excited-state geometry relaxation#8069
maki49 wants to merge 106 commits into
deepmodeling:developfrom
maki49:LR-Grad-relax

Commits on Oct 7, 2026
- LR-TDDFT analytical gradients: port onto refactored develop
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  991ebc0
- fix(lr-grad): replace LibRI RI::LR with a local two-density-matrix EXX force kernel
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  a51848b
- fix(lr-grad): correct nspin in the LR grid-force ModuleGint calls, close HSolverLR timer
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  531542e
- fix(lr-grad): gather the RHS before the LAPACK Z-vector solve
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  3bbb90d
- fix: singlet gate for gxc
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  d5d5d10
- fix: Hxc dm-trans term (symmetrization and factor)
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  495b7c0
- Fix some factor bugs in ceZc, K_ii terms (visible in DZP)
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  72970b7
- Fix: transpose dm_trans in Z-vector eq. RHS
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  cd937ea
- Fix pot_hxc_gs: correct TDRPA@LDA (linear vxc=fxc[gs](T+Z) instead of vxc[T+Z])
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  5e1bb03
- Feature: implement gxc
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  2bdaa6a
- Perf: share gxc kernels to save memory
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  2a4f778
- Perf: put drho out to cal_v_eff for gxc, to save memory
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  a54e18b
- fix nspin=1
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  51df46b
- small fixes
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  e6dbb01
- Perf: speed up the LR kernel-to-potential integrands by ~45%
  
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  68199dc
- feat: lr-grad openshell implementation
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  ca76c00
- Feat: enable LRC kernel
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  a5c73b0
- Remove the LR-Grad EXX debug scaffolding
  
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  d91a131
- fix(lr): make the KS-orbital window copy and paraX_ setup re-entrant
  
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  135c52d
- refactor(lr): keep the KS solver as a member and alias its geometry objects
  
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  35254a9
- feat(lr): re-run the ground state from runner(istep)
  
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  dbd737a
- feat(lr): drive geometry relaxation from an excited-state surface
  
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  ae72baf
- fix(lr): scope the relax-target inputs, and clear out the re-entrancy leftovers
  
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  b2a246c
- fix(lr): the excited-state force adds the LR part, and log the energy
  
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  2e8c043
- fix(lr): build an Exx_LRI on the ks-lr path for a hybrid ground state
  
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  6a3d3f3
- fix: use an spin-index mixing in close-shell grad: affect triplet gradients with degenerate KS basis up ≠ down
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  399ec7e
- fix: expand Z-window to nbands for complete orbital rotation space
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  f1b237c
- fix: small fixes about nupdown and degeneracy information
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  4094aea
- fix openshell bug: parallel index in HamiltULR and add-on op-lr-diag
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  aaf4032
- fix: adapt LR-gradient code to develop interface changes after rebase
  
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  31df937
- fix compile warning
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  68e56c6
- fix: clamp sigma for HSE06's wpbeh kernel; fix complex CXC index bug
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  d33af90
- chore: remove diagnostic env-var switches from the LR-Grad investigation
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  157822d
- feat(lr-grad): algebra for the degenerate-subspace gradient matrix
  
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  9d0c84a
- refactor(lr-grad): let the excited-state gradient take X from the caller
  
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  138b2ca
- feat(lr-grad): compute the gradient matrix of a degenerate multiplet
  
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  d7dc54a
- feat(lr-grad): store the degenerate gradient matrix, print its eigenvalues, add the average relax mode
  
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  82d2640
- feat: state following by max overlap
  
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  818dc96
- feat(lr-grad): find the Jahn-Teller direction from the degenerate gradient matrix
  
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  fa31179
- feat(lr-grad): lr_relax_degen_mode = jt, descending the Jahn-Teller branch
  
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  committed
  b14820c
- fix: adapt LR-gradient code to develop interface changes after rebase (part 2)
  
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  committed
  c1183ba
- test(lr): add cal_force to the gamma-only LR-TDDFT integrate tests
  
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  committed
  b4ef783
- fix: guard MPI-only and EXX-only symbols for the no-ELPA/no-EXX CI builds
  
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  committed
  e4cf077
- fix: more MPI-only guards, and wire the Grad sources into Makefile.Objects
  
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  committed
  12776d4
- fix: make the gradient path build again under -DENABLE_MPI=OFF/Intel Makefile CI, and fix a parallel force bug
  
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  9a47836
- fix: reduce global dependency budget flagged by agent governance check
  
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  d144b9b
- feat(lr-grad): distributed ScaLAPACK and ELPA solvers for the Z-vector equation
  
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  committed
  58cd935
- feat(lr-grad): add INPUT parameter lr_grad_solver to choose the Z-vector solver
  
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  d41fbf8
- docs(lr): move hand-written input-main.md text into the C++ descriptions, regenerate
  
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  committed
  a981272
- feat(lr-grad): add lr_grad_solver = scalapack_chol, a ScaLAPACK Cholesky Z-vector solve
  
  maki49
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  committed
  4791751
- fix(lr): clamp sigma in xc_gga_vxc for HSE06, matching fxc/kxc
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  dffff57
- fix(lr-grad): build the LR unit tests against the 6-argument gather_2d_to_full
  
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  committed
  fdd43e7
- refactor(lr-grad): flatten Grad/ into module_lr, cap filenames at 15 chars
  
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  committed
  c04ee92
- chore(lr-grad): drop unused includes left over from removed diagnostics
  
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  af63607
- fix: match Makefile.Objects' LR-Grad object name to zeqlin_solv.cpp
  
  maki49
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  committed
  ea71a3d
- fix para: ks-lr nb sync with groudstate; nrxx=0 guard
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  739cfd5
- fix(lr-grad): replace #pragma once with include guards
  
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  committed
  1912461
- fix para: dav_subspace bcast type and spectra spin index
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  fb90da4
- fix(lr): derive occupied windows from charged spin populations
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  c79ffec
- fix(lr): update two nocc tests left stale by the post-SCF resolution move
  
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  claude
  committed
  9a2b75e
- fix(lr): balance force timers in degenerate gradient paths
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  a0700ca
- fix(lr): handle empty grid ranks and align gamma CI coverage
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  27cadf1
- fix CI precision
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  b571f36
- perf(lr): reuse transition density across output spins
  maki49
  committed
  7f2ee94
- fix: CI test lr force thr 1e-6
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  committed
  bf1387c
- perf: vectorize Gamma and multi-k LR exchange projection
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  committed
  4fdd372
- refactor(dm): make internal real-space density updates non-const
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  committed
  4607c35
- refactor(lr): pass orbital layout explicitly to density transposition
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  ea6e740
- refactor(lr): move gradient evaluation out of ESolver
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  463a022
- refactor(lr): lowercase new filenames and split gradient controllers
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  36e9095
- refactor(lr): remove mutable operator work buffers
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  7659d84
- refactor(lr): keep new filename stems within fifteen characters
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  1f2d4b2
- refactor(input): shorten LR degeneracy parameter names
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  5f0765d
- fix(lr): restore CI builds after gradient refactor
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  committed
  d6f3b3b
Commits on Oct 8, 2026
- fix(lr): address blocking PR review findings
  maki49
  committed
  9e8ae7f
- fix(lr): make gradient ownership and solver failures explicit
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  committed
  6c59371
- refactor(lr): separate production force and validation helpers
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  232363d
- fix(lr): apply BSE singlet weighting once and cover nspin one
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  committed
  6ff2094
- refactor(lr): reuse gradient inputs in EDM W and Z interfaces
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  committed
  e28cff8
Commits on Oct 9, 2026
- fix(lr): correct amplitude offsets and stationary JT tracking
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  committed
  1012d7f
- fix(lr): use response XC kernel for quadratic gradient terms
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  committed
  73ee3d0
- fix(lr): isolate electronic EXX state while sharing geometry tensors
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  8bec3f7
- fix(lr): reject unsupported NLCC forces and relaxation
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  58cafa6
- fix(lr): preserve signed sigma for non-HSE kernels
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  committed
  ca201a4
- fix(lr): track roots with distributed cross-geometry overlaps
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  413b786
- fix(lr): track degenerate subspaces and preserve the actual JT branch
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  committed
  a055dd8
- test(lr): cover degenerate relaxation and enable CI XC gradients
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  40bcc10
- Merge origin/develop into LR-Grad-relax
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  b143939
Commits on Oct 10, 2026
- Merge origin/develop into LR-Grad-relax
  maki49
  committed
  aaf7da8
- fix(lr): report resolved KS band counts in initialization log
  maki49
  committed
  cc578ff
- Merge branch 'develop' into LR-Grad-relax
  maki49
  authored
  a70cc80
- fix(lr): check runtime LibXC KXC availability for gradients
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  committed
  c62bc3a
- Merge remote-tracking branch 'my/LR-Grad-relax' into LR-Grad-relax
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  committed
  9f39177
- Merge origin/develop and adapt LR cube output API
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  a546107
- refactor(lr): clarify state tracking names and orthonormality warning
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  committed
  ae1f3f2
- refactor(lr): split ESolver initialization and orbital setup
  maki49
  committed
  8a2c449
- Merge origin/develop and adapt relocated LR initialization
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  committed
  8b86aa7
- fix(test): adapt overlap fixtures to UnitCell vector maps
  maki49
  committed
  fd32f16
Commits on Oct 11, 2026
Commits on Oct 13, 2026
Commits on Oct 14, 2026
- Merge remote-tracking branch 'origin/develop' into LR-Grad-relax
  maki49
  committed
  ab811c9

Commits

Commits on Oct 7, 2026

Commits on Oct 8, 2026

Commits on Oct 9, 2026

Commits on Oct 10, 2026

Commits on Oct 11, 2026

Commits on Oct 13, 2026

Commits on Oct 14, 2026