| # 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. | |