《An MCHF atomic-structure package for lar...》.pdf

Computer Physics Communications 176 (2007) 559–579 /locate/cpc An MCHF atomic-structure package for large-scale calculations ✩ a,∗ a b c Charlotte Froese Fischer , Georgio Tachiev , Gediminas Gaigalas , Michel R. Godefroid a Department of Electrical Engineering and Computer Science, Box 1679B, Vanderbilt University, Nashville, TN 37235, USA b Institute of Theoretical Physics and Astronomy, A. Goštauto 12, Vilnius 2600, Lithuania c Chimie quantique et Photophysique, CP160/09, Université Libre de Bruxelles, B 1050 Brussels, Belgium Received 30 October 2006; received in revised form 12 January 2007; accepted 29 January 2007 Available online 7 February 2007 Abstract An MCHF atomic-structure package is presented based on dynamic memory allocation, sparse matrix methods, and a recently developed angular library. It is meant for large-scale calculations in a basis of orthogonal orbitals for groups of LS terms of arbitrary parity. For Breit–Pauli calculations, all operators—spin–orbit, spin–other orbit, spin–spin, and orbit–orbit—may be included. For transition probabilities the orbitals of the initial and final state need not be orthogonal. A bi-orthogonal transformation is used for the evaluation of matrix elements in such cases. In addition to transition rates of all types, isotope shifts and hyperfine constants can be computed as well as gJ factors. New version summary Titl