pyscfad.scf.hf_lite.update_dm#

pyscfad.scf.hf_lite.update_dm(mf, h1e, s1e, vhf, dm, cycle, diis, fock, e_tot)[source]#

Single SCF step updating the density matrix.

Notes

This function generally has side effects to diis.

Parameters:

  • mf (SCF)

  • h1e (ArrayLike)

  • s1e (ArrayLike)

  • vhf (ArrayLike)

  • dm (ArrayLike)

  • cycle (int)

  • diis (Any)

  • fock (ArrayLike)

  • e_tot (float)

Return type:

tuple[float, float, Array, Array, Array, float, Any]