Computer Physics Communications Program Library

Programs in Physics & Physical Chemistry

PROGRAM SUMMARY

Manuscript Title: Spectroscopic LSJ notation for atomic levels obtained from relativistic calculations.
Authors: G. Gaigalas, T. Zalandauskas, S. Fritzsche
Program title: L_SJ
Catalogue identifier: ADTL
Journal reference: Comput. Phys. Commun. 157(2004)239
Programming language: Fortran 90/95.
Computer: IBM RS6000, PC Pentium III.
Operating system: IBM AIX 4.1.2+, Linux7.1+.
Keywords: Atomic, LSJ spectroscopic notation, LS-jj transformation, Multiconfiguration Dirac-Fock, Recoupling of angular momenta, Relativistic, Atomic physics, Structure.
Classification: 2.1.
Nature of problem: The spectroscopic LSJ notation is determined for atomic levels which were calculated previously in the framework of the jj-coupled multiconfiguration Dirac-Fock (MCDF) model. This notation is based on a complete jj-LS transformation of the leading jj-coupled configuration state functions (CSF) in the wave function representation of the selected levels.
Restrictions: The jj -> LS transformation of the (jj-coupled) CSF is supported for all shell structures including open, s-, p-, d-, and f-shells. For shells with l > 3 (i.e. beyond the f-subshells), however, a proper transformation of the antisymmetrized subshell states can be carried out only for the case of one or two equivalent electrons. This restriction also applies for the transformation of the g_7/2 and g_9/2 subshell states which are otherwise supported by the RATIP package [Fritzsche, J. Elec. Spec. Rel. Phen. 114-116 (2001) 1155]. The jj <-> LS tranformation matrices, which are applied internally by the program, are consistent with the definition of the (reduced) coefficients of fractional parentage [Gaigalas et al., At. Data Nucl. Data Tables 70 (1998) 1; Gaigalas et al ., At. Data Tables 76 (2000) 235] as published previously.
Unusual features: The L_SJ program is designed as a part of the RATIP package [Fritzsche, Elec. Spec. Rel. Phen. 114-116 (2001) 1155] for the computation of (relativistic) atomic transition and ionization properties. This (new) component therefore supports the transformation of all atomic states which are generated either with RATIP or by means of the GRASP92 code {Parpia et al., Comput. Phys. Comm. 94 (1996) 249]. Moreover, the normalisation of the transformed states is tested within the LSJ-coupled basis.