pyscfad.pbc.scf.khf.KSCF.get_jk

KSCF.get_jk(cell=None, dm_kpts=None, hermi=1, kpts=None, kpts_band=None, with_j=True, with_k=True, omega=None, **kwargs)

Get Coulomb (J) and exchange (K) following scf.hf.RHF.get_jk_(). for particular k-point (kpt).

When kpts_band is given, the J, K matrices on kpts_band are evaluated.

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

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.