New version: GRASP2K relativistic atomic structure package

Per Jönsson

doi:10.1016/j.cpc.2013.02.016

2013-09-01

527

Per Jönsson *

Gediminas Gaigalas

Jacek Bieroń

Charlotte Froese Fischer

I. P. Grant

DOI：10.1016/j.cpc.2013.02.016

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摘要

En 中文

A revised version of GRASP2K [P. Jonsson, X. He, C. Froese Fischer, 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, M. Klapisch, Comput. Phys. Commun. 50 (1988) 375] has been replaced by the librang angular package developed by Gaigalas based on the theory of [G. Gaigalas, Z.B. Rudzikas, C. Froese Fischer, J. Phys. B: At. Mol. Phys. 30 (1997) 3747, G. Gaigalas, S. Fritzsche, 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 v v2, and 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 quantum electrodynamic (QED) corrections only from selected orbitals. In v3, a new program, jj21sj, reports the percentage composition of the wave function in LSJ and the program rlevels has been modified to report the configuration state function (CSF) with the largest coefficient of an LSJ expansion. The biosc12 and biosc13 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, M.R. Godefroid, Comput. Phys. Commun. 176 (2007) 559], which 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 the codes have been adapted for 64-bit computer architecture. (C) 2013 Elsevier B.V. All rights reserved.

Keyword:

Relativistic atomic structure calculations

Multi-configurational wavefunctions

Energy levels

Transition probabilities

Quantum electrodynamic corrections

Zeeman effect

Hyperfine structure

Isotope shift