pyscfad.ml.xtb.kxtb_pad.GFN1KXTB

class pyscfad.ml.xtb.kxtb_pad.GFN1KXTB(cell, param=None, kpts=None, **kwargs)

Bases: GFN1KXTB, KXTB

Padded GFN1-XTB with k-point sampling.

Methods

get_hcore([cell, s1e, kpts])
get_init_guess([cell, key, s1e])

Parameters:

• cell (Cell)

• param (Any | None)

• kpts (ArrayLike | None)