pyscfad.xtb.kxtb.KXTB# class pyscfad.xtb.kxtb.KXTB(cell, param=None, kpts=None, **kwargs)[source]# Bases: XTB, KSCF Base class for XTB methods with k-point sampling. Methods get_q([cell, dm, s1e, method]) shell_charges([cell, dm, s1e, method]) Parameters: cell (Cell) param (Any | None) kpts (ArrayLike | None)
