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Port the average/roks dual-semantics EnsembleRKS reference (fixed 2/1/0 occupations, Dz = 0) and align Dz0SCF with the shared reference_energy semantics so NTTDA can treat both reference types uniformly.
Port the NTTDA response/gradient stack (deltaS = -1/0 channels, XC ledger kernels, ensemble orbital-response backend) and wire NTTDA.nuc_grad_method to nest.grad.nttda.Gradients. The linear solver uses pyscf.tdscf._lr_eig: the nest._lr_eig fork does not converge on the ensemble orbital Hessian.
Add the ensemble FD/response, scalar-ledger, gradient-layer, and known-value NTTDA energy suites.
Drop the EnsembleRKS reference path and drive the NTTDA gradient from Dz0SCF (average-occupation) and ROKS only. Dz0SCF now exposes the average-occupation marker plus a charge-RKS companion for the spin-unpolarized response, rebuilt on every call so a reused mean-field object (reset/new geometry/xc change) never reuses a stale reference. Port the ensemble suites to Dz0SCF and add a cache-invalidation regression test.
Remove the stale spin-lowering-only transition methods that shadow the upstream all-channel implementation after merging main. Restore nest._lr_eig so oscillator strengths retain upstream convergence behavior. The existing all-channel oscillator-strength regression passes without changing its tolerance.
Keep spin-channel amplitudes and coefficients explicit while sharing orbital partitions, reference responses, J/K derivative batching, Fz exchange and adjoint assembly. Consolidate identical GGA and meta-GGA quadrature flows with explicit density dimensions and kernel dispatch. Remove 1216 net lines from the gradient package; retain existing numerical checks and tolerances.
Retain the branch's PySCF response solver: the shared NEST solver fails the existing small-system Dz0SCF convergence checks. Explicitly converge oscillator-strength amplitudes to 1e-9 with lindep=1e-18 rather than relying on the default 1e-5 residual; reference values and assertion tolerances are unchanged. Seven targeted tests and eight subtests pass.
Build channel projections once per gradient and reuse the shared transition-potential projection. Share adjoint assembly and Krylov mechanics while retaining reference-specific Hessians and preconditioners. Use a singleton density-feature axis for LDA to share the GGA/MGGA quadrature loops, retaining distinct pair kernels. Consolidate HF/DFT Fock derivatives and remove unreferenced channel projection wrappers. Net reduction: 604 implementation lines; existing numerical tests and tolerances are unchanged.
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Reopens the original #10 branch (
jingjjkk/NEST:feature/dz0scf-gradient-clean) against the currentmainfor further inspection and modification. The original PR was merged as #10 and later reverted by #15.