A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree–Fock–Roothaan method

Abstract
Our previously published code for calculating energies and bound–bound transitions of medium- Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comp. Phys. Comm. 180, 3-2-311 (2009)] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this im...

Title of program: HFFERII
Catalogue Id: AECC_v2_1

Nature of problem
Quantitative modellings of features observed in the X-ray spectra of isolated magnetic neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product, iron, at strong magnetic field strengths. Our code is intended to provide a powerful tool for calculating energies and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field strengths with sufficient accuracy in a routine way to create such databases.

Versions of this program held in the CPC repository in Mendeley Data
AECC_v1_0; HFFEM; 10.1016/j.cpc.2008.09.008
AECC_v2_0; HFFERII; 10.1016/j.cpc.2012.02.011
AECC_v2_1; HFFERII; 10.1016/j.cpc.2014.02.007

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)