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] adzs_v1_0.tar.gz(287 Kbytes)
Manuscript Title: HFSZEEMAN A program for computing weak and intermediate field fine and hyperfine structure Zeeman splittings from MCDHF wave functions
Authors: Martin Andersson, Per Jönsson
Program title: HFSZEEMAN
Catalogue identifier: ADZS_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 178(2008)156
Programming language: Fortran, Matlab.
Computer: IBM-compatible PC, unix workstation.
Operating system: Unix, Linux.
Keywords: Relativistic atomic wave functions, hyperfine structure, A and B factors, Landé gJ factor, Zeeman effect, Paschen-Back effect, magnetic field, multiconfiguration Dirac-Hartree-Fock+Breit.
PACS: 32.10.Fn, 32.30.-r, 32.60.+i.
Classification: 7.3.

Subprograms used:
Cat Id Title Reference
ADZL_v1_0 grasp2K v1.0 CPC 177(2007)597

Nature of problem:
Prediction of weak and intermediate field Zeeman splittings of fine- and hyperfine structure levels using multiconfiguration Dirac-Hartree-Fock wave functions.

Solution method:
The electronic wave function for a state labeled ΓJM is expanded in terms of jj-coupled configuration state functions |ΓJM⟩ = ∑γ cγJM⟩. In this representation the reduced matrix elements used to construct the interaction matrix can be computed as sums over one-particle radial integrals. By diagonalizing the interaction matrix and plotting eigenvalue as functions of the magnetic field, Zeeman splittings of fine- and hyperfine structure levels are obtained.

The complexity of the cases that can be handled is entirely determined by the grasp2K package [1] used for the generation of the electronic wave functions.

Running time:
CPU time required to execute test cases: a few seconds.

[1] Jönsson P., Xe H., Froese Fischer C. and Grant I.P., 177(2007)597 Comput. Phys. Commun.