pyscfad.ml.pbc.scf.khf_pad

k-point SCF with padding (for batched periodic calculations).

Follows the same strategy as pyscfad.ml.scf.hf_pad: the padded (fake) AO block of every k-point Fock matrix is level-shifted far above the real spectrum, and mo_mask() flags the fake MOs so occupations (pyscfad.pbc.scf.khf_lite.get_occ()) skip them.

Classes

KSCF(cell[, kpts])
KSCFPad