pyscfad.pbc.scf.khf.KSCF.get_j

KSCF.get_j(cell=None, dm_kpts=None, hermi=1, kpts=None, kpts_band=None, omega=None)

Compute J matrix for the given density matrix and k-point (kpt). When kpts_band is given, the J matrices on kpts_band are evaluated.

J_{pq} = sum_{rs} (pq|rs) dm[s,r]

where r,s are orbitals on kpt. p and q are orbitals on kpts_band if kpts_band is given otherwise p and q are orbitals on kpt.