New version: Grasp2K relativistic atomic structure package

P. Jönsson, G. Gaigalas, J. Bieroń, C. Froese Fischer, I.P. Grant
2013 Computer Physics Communications  
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 Commun. 50 (1988) 375] has been replaced by the librang angular package developed by G. Gaigalas based on the theory of [Tests have shown that errors encountered by njgraf do not occur with the
more » ... 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 Atsp2K [C. Froese Fischer, G. Tachiev, G. Gaigalas, and M.R. Godefroid, Comput. Phys. Commun. 176 (2007) 559], that identifies each atomic state by the total energy and a label for the CSF with the largest expansion coefficient in LSJ intermediate coupling. All versions of
doi:10.1016/j.cpc.2013.02.016 fatcat:2ksvji2wejevtfx6dj2ubwt34u