hfd - hartree-fock-dirac

The hfd program solves restricted Hartree-Fock-Dirac (HFD) equations self-consistently under the central field approximation to find four-component Dirac-Fock (DF) orbitals and eigenvalues of the HFD Hamiltonian. The program provides the initial approximation, storing both basis radial orbitals

\[\begin{split}\phi_{nlj}\equiv r\left(\begin{array}{c}f_{nlj}\\-g_{nlj}\end{array}\right),\end{split}\]

as well as the radial derivatives of the orbitals \(\partial_r\phi_{nlj}\), to the file HFD.DAT. A more detailed description of this program is given in the 2015 CI-MBPT paper[1].

References

[1]

M. G. Kozlov, S. G. Porsev, M. S. Safronova, and I. I. Tupitsyn. CI-MBPT: A package of programs for relativistic atomic calculations based on a method combining configuration interaction and many-body perturbation theory. Computer Physics Communications, 195:199–213, 2015.