pyscfad.pbc.scf.khf_lite.KSCF#

class pyscfad.pbc.scf.khf_lite.KSCF(cell, kpts=None, **kwargs)[source]#

Bases: SCF

Base class for SCF methods with k-point sampling.

Methods

`energy_elec`([dm, h1e, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
`get_grad`(mo_coeff, mo_occ[, fock])	RHF orbital gradients
`get_occ`([mo_energy_kpts, mo_coeff_kpts])	Get MO occupations.
`get_ovlp`([cell, kpts])
`make_rdm1`([mo_coeff, mo_occ])	One-particle density matrix in AO representation

Parameters: