FAIRmat-NFDI / nomad-simulations / 31173654418

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develop: 87%

Build Type

Pull #457

github

Committed by ndaelman-hu

Commit Message

Fix SCF-step convergence residuals and split `delta_density_rms` (#452, #453, #454)

- #454: derive `delta_energies_total` from the per-SCF `scf_steps.energies_total`
  series instead of the labeled `Outputs.total_energies`, whose differences are
  not SCF deltas.
- #453: remove `_compute_force_norms`; `delta_force_abs` is no longer synthesized
  from the final `total_forces` (a non-SCF quantity) and is now parser-only.
- #452: replace `delta_density_rms` with definition-specific quantities
  (`delta_charge_abs`, `delta_charge_density_rms`, `delta_charge_relative`,
  `delta_density_matrix_rms`, `delta_density_matrix_max`) plus `energy_error_estimate`,
  each with a fixed unit and precise description.
- Add overridable `_convergence_paths`/`_expected_unit` seams to
  `WorkflowConvergenceTarget`; replace `ChargeConvergenceTarget` with
  `DensityConvergenceTarget` whose `type` selects the `scf_steps.delta_<type>`
  field and derives the expected unit from that static definition.
- Regenerate schema docs, diagrams, and explanation fragments; update `verticals.py`
  and the convergence tests.

Breaking: removes `delta_density_rms`; renames `ChargeConvergenceTarget`.

Pull Request Pull Request #457: Correct SCF-step convergence residuals and split `delta_density_rms` into definition-specific quantities (#452, #453, #454)

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