pyscfad.scf.rohf.ROHF

class pyscfad.scf.rohf.ROHF(mol)

Bases: SCF, ROHF

Methods

dump_chk(envs)	Serialize the SCF object and save it to the specified chkfile.
eig(fock, s)	Solver for generalized eigenvalue problem
energy_elec([dm, h1e, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
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])	Hartree-Fock potential matrix for the given density matrix
make_rdm1([mo_coeff, mo_occ])	One-particle density matrix in AO representation