pyscfad.xtb.kxtb.GFN1KXTB#

class pyscfad.xtb.kxtb.GFN1KXTB(cell, param=None, kpts=None, **kwargs)[source]#

GFN1-XTB with k-point sampling

Methods

`get_hcore`([cell, s1e, kpts])
`get_init_guess`([cell, key, s1e])
`get_veff`([cell, dm, dm_last, vhf_last, ...])	Hartree-Fock potential matrix for the given density matrix

Parameters:

cell (Cell)
param (Any | None)
kpts (Array | ndarray | bool | number | bool | int | float | complex | TypedNdArray | None)