pyscfad.pbc.dft.rks.RKS#

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

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.