PySCF Interface
The PySCF interface allows CIDER functionals to be used in the PySCF software package. Most CIDER models are only availabe in the non-periodic version of PySCF, but SDMX functionals can be performed with periodic boundary conditions if pseudopotentials and a uniform XC integration grid are used. We note that the latter feature is particularly experimental.
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 main module CiderPress users need to be familiar with is
ciderpress.pyscf.dft, which contains tools to
turn a standard Kohn-Sham DFT calculation into one that uses
a CIDER functional. See the module documentation for details.
For those interested in the experimental periodic boundary
condition feature for SDMX functionals, please see the
ciderpress.pyscf.pbc.dft module documentation.