pyscfad.pbc.dft.rks.RKS

class pyscfad.pbc.dft.rks.RKS(cell, xc='LDA,VWN', kpt=array([0., 0., 0.]), exxdiv='ewald')

Bases: KohnShamDFT, RHF

Subclass of pyscf.pbc.dft.rks.RKS 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, h1e, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
get_rho([dm, grids, kpt])	Compute density in real space
get_veff([cell, dm, dm_last, vhf_last, ...])	Hartree-Fock potential matrix for the given density matrix