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Author:
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Summary:
Differentiable Kohn-Sham DFT in pure JAX/Equinox: Obara-Saika integrals, density fitting, XC functionals, native grids, autodiff Fock/forces; RKS + UKS, jit/vmap/grad-friendly, GPU-validated.
Latest version:
0.1.1
Required dependencies:
basis-set-exchange
|
equinox
|
jax
|
jaxtyping
|
numpy
|
optax
|
periodictable
Optional dependencies:
jax
|
mkdocs-material
|
mkdocstrings
|
pyscf
|
pytest
|
scipy
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