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Add Dz0SCF reference implementation - #6

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wtpeter merged 1 commit into
NonDFT:mainfrom
Betty0621:feature/dz0scf
Aug 22, 2026
Merged

Add Dz0SCF reference implementation#6
wtpeter merged 1 commit into
NonDFT:mainfrom
Betty0621:feature/dz0scf

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Summary

  • add the Dz0SCF effective-potential construction
  • support both symmetry-adapted and non-symmetry ROKS references
  • provide a fixed-orbital high-spin reference-energy evaluator
  • preserve compatibility with the existing NTTDA interface
  • add numerical regression tests for SVWN and B3LYP

Energy convention

  • mf.e_tot is the variational Dz0SCF energy
  • mf.high_spin_energy() evaluates the high-spin ROKS energy
    on the optimized Dz0SCF orbitals
  • NTTDA state energies are constructed as
    E_high_spin + omega

Tests

  • SVWN and B3LYP Dz0SCF energies
  • high-spin reference energies
  • Dz0SCF-to-NTTDA integration

Current limitation

Analytic nuclear gradients are not implemented for Dz0SCF.

@wtpeter
wtpeter marked this pull request as ready for review August 21, 2026 15:07
@wtpeter
wtpeter merged commit c3dc194 into NonDFT:main Aug 22, 2026
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2 participants