PySCF Interface and Numerical Modules

The PySCF interface is the molecular all-electron route for all packaged families. ciderpress.pyscf.dft.make_cider_calc() decorates a normal restricted or unrestricted Kohn–Sham object and selects its numerical integration path from the settings stored in the mapped model.

This documentation assumes you are familiar with the PySCF code and have a working installation of the software. For PySCF documentation, please see the PySCF website.

The molecular implementation is divided by responsibility:

ciderpress.pyscf.dft constructs the decorated SCF object and defines total-energy, dispersion, checkpoint, and gradient behavior.
ciderpress.pyscf.numint connects semilocal, NLDF, and SDMX feature evaluation to PySCF’s blockwise atom-centered quadrature.
ciderpress.pyscf.gen_cider_grid and ciderpress.pyscf.nldf_convolutions build and evaluate the auxiliary nonlocal-density representation.
ciderpress.pyscf.sdmx evaluates the density-matrix descriptors used by CIDER24X.
ciderpress.pyscf.rks_grad and ciderpress.pyscf.uks_grad propagate feature and grid response into nuclear gradients.
ciderpress.pyscf.analyzers and ciderpress.pyscf.descriptors expose fixed-density ingredients for inspection and training-data construction.

For packaged model selection, complete examples, and restart guidance, see Choosing a CIDER Functional, Molecular Calculations with PySCF, and Handling SCF Convergence Issues.

The periodic PySCF SDMX path requires pseudopotentials and a uniform XC grid and supports methodological reproduction of the CIDER24X work. Packaged periodic NLDF calculations use classic GPAW with PAW.