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Add initial codebase#1

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wtpeter merged 3 commits into
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initial-codebase
Jul 9, 2026
Merged

Add initial codebase#1
wtpeter merged 3 commits into
mainfrom
initial-codebase

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@wtpeter

@wtpeter wtpeter commented Jul 9, 2026

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Adds the first working implementation of NEST.

  • nest.sftda: Spin-flip TDA/TDDFT (SF-TDA/SF-TDDFT) on UKS/ROKS references,
    supporting collinear and multicollinear XC kernels.
  • nest.nttda: Noncollinear Tensor TDA (NT-TDA) on ROKS references,
    covering ΔS = 0, ±1 excitations with no spin contamination.
  • nest.grad: Analytic nuclear gradients for SF-TDA/TDDFT on UKS references.
  • examples/: Runnable scripts for all three modules.
  • pyproject.toml: Build system and [dev] extras (pytest, ruff).
  • .github/workflows/ci.yml: Lint (ruff) + test (pytest) on push/PR.

@wtpeter
wtpeter merged commit bd42f7f into main Jul 9, 2026
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@wtpeter
wtpeter deleted the initial-codebase branch July 9, 2026 17:00
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