pyscfad.scf.uhf.UHF

class pyscfad.scf.uhf.UHF(mol)

Bases: SCF, UHF

Methods

eig(h, s)	Solver for generalized eigenvalue problem
energy_elec([dm, h1e, vhf])	Electronic energy of Unrestricted Hartree-Fock
get_fock([h1e, s1e, vhf, dm, cycle, diis, ...])	F = h^{core} + V^{HF}
get_grad(mo_coeff, mo_occ[, fock])	RHF orbital gradients
get_occ([mo_energy, mo_coeff])	Label the occupancies for each orbital
get_veff([mol, dm, dm_last, vhf_last, hermi])	Unrestricted Hartree-Fock potential matrix of alpha and beta spins, for the given density matrix
make_rdm1([mo_coeff, mo_occ])	One-particle density matrix in AO representation
spin_square([mo_coeff, s])	Spin square and multiplicity of UHF determinant