pyscfad.dft.uks.UKS

class pyscfad.dft.uks.UKS(mol, xc='LDA,VWN', **kwargs)

Bases: KohnShamDFT, UHF

Methods

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