Repair inconsistent energies across equivalent periodic representations
A materials-simulation group is validating an archived diamond calculation with two established periodic electronic-structure workflows. One workflow uses a primitive cell with a commensurate set of crystal momenta; the other uses the corresponding enlarged real-space cell at the zone center. Both calculations converge normally, but their total energies per primitive cell are incompatible at the stated numerical resolution.
Run the offline reproduction, inspect the complete scientific input and source, and repair the historical PySCF implementation so that equivalent periodic representations preserve the same physical calculation. The repair must remain valid for other cells, reciprocal cutoffs, sampling grids, and supported periodic density-fitting routes. Do not hard-code the supplied crystal, its energies, or a filename-specific result, and do not modify the supplied scientific input or generated reports.