pyscfad.xtb.qbroyden.scf

pyscfad.xtb.qbroyden.scf(mf, conv_tol=1e-10, conv_tol_grad=None, dm0=None, q0=None)

Parameters:

• mf (XTB)

• conv_tol (float)

• conv_tol_grad (float)

• dm0 (ArrayLike | None)

• q0 (ArrayLike | None)

Return type:

tuple[bool, float, Array, Array, Array]