methods

Methods for Kohn-Sham calculations, density fitting and label saving.

Modules

density_fitting	Functions to help with density fitting and value and gradient label calculation.
ksdft_calculation	Wraps the KSDFT calculation and saves results to a .chk file.
label_generation	This module calculates the value and gradient label from the KSDFT simulation results.
save_labels_in_zarr_file	Saves the calculated labels for OFDFT - calculations into a .zarr file.