pyscfad.pbc.dft.krks.KRKS#

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

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