pyscfad.pbc.dft.krks.KRKS

class pyscfad.pbc.dft.krks.KRKS(cell, kpts=array([[0., 0., 0.]]), xc='LDA,VWN', exxdiv='ewald')

Bases: KohnShamDFT, KRHF

Subclass of pyscf.pbc.dft.krks.KRKS with traceable attributes.

Attributes:

• cell (pyscfad.pbc.gto.Cell) – pyscfad.pbc.gto.Cell instance.

• mo_coeff (array) – MO coefficients.

• mo_energy (array) – MO energies.

Notes

Grid response is not considered with AD.

Methods

dump_flags([verbose])
energy_elec([dm_kpts, h1e_kpts, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
get_rho([dm, grids, kpts])	Compute density in real space
get_veff([cell, dm, dm_last, vhf_last, ...])	Hartree-Fock potential matrix for the given density matrix