pyscfad.xtb.kxtb.KXTB

class pyscfad.xtb.kxtb.KXTB(cell, param=None, kpts=None, **kwargs)

Bases: XTB, KSCF

Base class for XTB methods with k-point sampling.

Methods

get_ovlp([cell, kpts])
get_ovlp_lat([cell, Ls])
get_q([cell, dm, s1e, method])
shell_charges([cell, dm, s1e, method])

Parameters:

• cell (Cell)

• param (Any | None)

• kpts (ArrayLike | None)