Hamiltonian & Overlap

These options control the calculation and storage of the Hamiltonian (H) and Overlap (S) matrices, which are central to the DFT calculation.

• SaveHS: If true, saves the final converged H and S matrices to a file. This is required for many post-processing tasks, such as band structure or density of states calculations.
• Negl.NonOverlap.Int: An approximation that neglects integrals between basis orbitals that do not spatially overlap. This can speed up calculations for very large, sparse systems but should be used with caution as it can affect accuracy.