pyscfad.ml.xtb.kxtb_pad

k-point XTB with padding (for batched periodic calculations).

Follows the same strategy as pyscfad.ml.xtb.xtb_pad / pyscfad.ml.scf.hf_pad: cells are padded with fake atoms (numbers == 0) and a fixed-shape lattice-image grid, so heterogeneous solids batch under jax.vmap with static shapes.

Classes

GFN1KXTB(cell[, param, kpts])	Padded GFN1-XTB with k-point sampling.
KXTB(cell[, param, kpts])

Functions

EHT_PI_GFN1(cell, param[, atomic_radii, Ls])	Padding-safe periodic EHT distance polynomial.
tot_valence_electrons(cell[, charge, nkpts])