A revised version of Grasp2K [P. Jönsson, X. He, C. Froese Fischer, and I.P. Grant, Comput. Phys. Commun. 177 (2007) 597] is presented. It supports earlier non-block and block versions of codes as well as a new block version in which the njgraf library module [A. Bar-Shalom and M. Klapisch, Comput. Phys. Commun. 50 (1988) 375] has been replaced by the librang angular package developed by G. Gaigalas based on the theory of C. Froese Fischer, J. Phys. B: At. Mol. Phys. 30 (1997) 3747, G. Gaigalas, S. Fritzsche, and I.P. Grant, Comput. Phys. Commun. 139 (2001) 263]. Tests have shown that errors encountered by njgraf do not occur with the new angular package. The three versions are denoted v1, v2, v3, respectively. In addition, in v3, the coefficients of fractional parentage have been extended to j = 9/2, making calculations feasible for the lanthanides and actinides. Changes in v2 include minor improvements. For example, the new version of rci2 may be used to compute QED corrections only from selected orbitals. In v3 a new program, jj2lsj, reports the percentage composition of the wave function in LSJ and the program rlevels has been modified to report the CSF with the largest coefficient of an LSJ expansion. The bioscl2 and bioscl3 application programs have been modified to produce a file of transition data with one record for each transition in the same format as in
Nature of problem:Prediction of atomic properties -atomic energy levels, oscillator strengths, radiative decay rates, hyperfine structure parameters, Landé g J -factors, and specific mass shift parameters -using a multiconfiguration Dirac-Hartree-Fock approach.
Solution method:The computational method is the same as in the previous Grasp2K [1] version except that for v3 codes the njgraf library module [2] for recoupling has been replaced by librang [3,4].
Restrictions:The packing algorithm restricts the maximum number of orbitals to be ≤ 214. The tables of reduced coefficients of fractional parentage used in this version are limited to subshells with j ≤ 9/2 [5]; occupied subshells with j > 9/2 are, therefore, restricted to a maximum of two electrons. Some other parameters, such as the maximum number of subshells of a configuration state function (CSF) outside a common set of closed shells are determined by a parameter.def file that can be modified prior to compile time.
Unusual features:The bioscl3 program reports transition data in the same format as in Atsp2K[6], and the data processing program tables of the latter package can be used.The tables program takes a name.lsj file, usually a concatenated file of all the .lsj transition files for a given atom or ion, and finds the energy structure of the levels and the multiplet transition arrays. The tables posted at the website 3 http://atoms.vuse.vanderbilt.edu are examples of tables produced by the tables program. With the extension of coefficients of fractional parentage to j = 9/2, calculations for the lanthanides and actinides become possible.