pyscfad.dft.rks.RKS

class pyscfad.dft.rks.RKS(mol, xc='LDA,VWN', **kwargs)

Bases: KohnShamDFT, RHF

Subclass of pyscf.dft.rks.RKS with traceable attributes.

Attributes:

• mol (pyscfad.gto.Mole) – pyscfad.gto.Mole instance.

• mo_coeff (array) – MO coefficients.

• mo_energy (array) – MO energies.

• _eri (array) – Two-electron repulsion integrals.

Notes

Grid response is not considered with AD.

Methods

energy_elec([dm, h1e, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
get_veff([mol, dm, dm_last, vhf_last, hermi])	Hartree-Fock potential matrix for the given density matrix
nuc_grad_method()	Hook to create object for analytical nuclear gradients.