Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] adzl_v1_1.tar.gz(14461 Kbytes)
Manuscript Title: Grasp2K Relativistic Atomic Structure Package
Authors: P. Jönsson, G. Gaigalas, J. Bieron, C. Froese Fischer, I.P. Grant
Program title: Grasp2K, version 1_1
Catalogue identifier: ADZL_v1_1
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 184(2013)2197
Programming language: Fortran.
Computer: Intel Xeon, 2.66 GHz.
Operating system: Suse, Ubuntu, and Debian Linux 64-bit.
RAM: 500 MB or more
Keywords: Atomic structure calculations, Breit interaction, Configuration interaction, Correlation, Dirac-Fock theory, Energy levels, Hyperfine structure, Isotope shift, jj coupling, LSJ intermediate coupling, Multiconfiguration Dirac-Hartree-Fock, Nuclear volume effects, QED, Relativistic effects in atoms, Specific mass shift, Transverse photon interactions, Transition probabilities, Zeeman effect.
PACS: 2.70, 32.10.-f, 31.15Ne, 31.25.-v, 32.30.-r.
Classification: 2.1.

Does the new version supersede the previous version?: Yes

Nature of problem:
Prediction of atomic properties - atomic energy levels, oscillator strengths, radiative decay rates, hyperfine structure parameters, Landé gJ-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same as in the previous Grasp2K [1] version except that for v3 codes the njgraf library module [2] for recoupling has been replaced by librang [3,4].

Reasons for new version:
New angular libraries with improved performance are available. Also methodology for transforming from jj- to LSJ-coupling has been developed.

Summary of revisions:
New angular libraries where the coefficients of fractional parentage have been extended to j = 9/2, making calculations feasible for the lanthanides and actinides. Inclusion of a new program jj2lsj, that reports the percentage composition of the wave function in LSJ. Transition programs have been modified to produce a file of transition data with one record for each transition in the same format as 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.
Updated to 64 bit architecture.

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 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.

Running time:
CPU time required to execute test cases: 70.5 s.

References:
[1] P. Jönsson, X. He, C. Froese Fischer, and I.P. Grant, Comput. Phys. Commun. 177 (2007) 597.
[2] A. Bar-Shalom and M. Klapisch, Comput. Phys. Commun. 50 (1988) 375.
[3] G.A. Gaigalas, Z.B. Rudzikas, and C. Froese Fischer, J. Phys. B: At. Mol. Phys. 30 (1997) 3747.
[4] G. Gaigalas, S. Fritzsche, and I.P. Grant, Comput. Phys. Commun. 139 (2001) 263.
[5] G. Gaigalas, S. Fritzsche, and Z. Rudzikas, At. Data Nucl. Data Tables 76 (2000) 235.
[6] C. Froese Fischer, G. Tachiev, G. Gaigalas, and M.R. Godefroid, Comput. Phys. Commun. 176 (2007) 559.