HFSZEEMAN  A program for computing weak and intermediate field fine and hyperfine structure Zeeman splittings from MCDHF wave functions
(2008) In Computer Physics Communications 178(2). p.156170 Abstract
 Given electronic wave functions generated by the grasp2K relativistic atomic structure package, this program calculates diagonal magnetic dipole A(J) and electric quadrupole BJ hyperfine interaction constants and Lande g(J) factors. In addition the program computes diagonal and offdiagonal reduced hyperfine and Zeeman matrix elements and constructs the total interaction matrix for an atom in an external magnetic field. By diagonalizing the interaction matrix and plotting eigenvalues as functions of the magnetic field, Zeeman splittings of hyperfine levels are obtained. The method is applicable in the weak and intermediate field regions and yields results that are useful when analyzing spectra from e.g. EBIT sources and magnetic stars.... (More)
 Given electronic wave functions generated by the grasp2K relativistic atomic structure package, this program calculates diagonal magnetic dipole A(J) and electric quadrupole BJ hyperfine interaction constants and Lande g(J) factors. In addition the program computes diagonal and offdiagonal reduced hyperfine and Zeeman matrix elements and constructs the total interaction matrix for an atom in an external magnetic field. By diagonalizing the interaction matrix and plotting eigenvalues as functions of the magnetic field, Zeeman splittings of hyperfine levels are obtained. The method is applicable in the weak and intermediate field regions and yields results that are useful when analyzing spectra from e.g. EBIT sources and magnetic stars. The program can also be used in the field free limit to calculate mixing coefficients that determine rates of hyperfine induced transitions. For atoms with zero nuclear spin I the program computes splittings of the finestructure levels. Program summary Program title: HFSZEEMAN Catalogue identifier: ADZS_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADZSv10.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1528 No. of bytes in distributed program, including test data, etc.: 294 664 Distribution format: tar.gz Programming language: Fortran, Matlab Computer: IBMcompatible PC, unix workstation Operating system: Unix, Linux Classification: 11.6 Subprograms used: Cat Id: ADZL_v1_0; Title: grasp2K v1.0; Reference: CPC 177 (2007) 597 Nature of problem: Prediction of weak and intermediate field Zeeman splittings of fine and hyperfine structure levels using multiconfiguration DiracHartreeFock wave functions. Solution method: The electronic wave function for a state labeled Gamma JM is expanded in terms of jjcoupled configuration state functions vertical bar Gamma JM > = Sigma(gamma)c(gamma)vertical bar gamma JM >. In this representation the reduced matrix elements used to construct the interaction matrix can be computed as sums over oneparticle 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. Restrictions: The complexity of the cases that can be handled is entirely determined by the grasp2K package [P. Jonsson, H. Xe, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun. 177 (2007) 597] used for the generation of the electronic wave functions. Running time: CPU time required to execute test cases: a few seconds. (Less)
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/1198752
 author
 Andersson, Martin ^{LU} and Jönsson, Per
 organization
 publishing date
 2008
 type
 Contribution to journal
 publication status
 published
 subject
 keywords
 PaschenBack effect, Zeeman effect, Lande g(J) factor, factors, A and B, relativistic atomic wave functions, hyperfine structure, magnetic field, multiconfiguration DiracHartreeFock plus Breit
 in
 Computer Physics Communications
 volume
 178
 issue
 2
 pages
 156  170
 publisher
 Elsevier
 external identifiers

 wos:000252919700008
 scopus:37249063165
 ISSN
 00104655
 DOI
 10.1016/j.cpc.2007.07.014
 language
 English
 LU publication?
 yes
 id
 32e6eb0b838243f8a31b22ccce4dfc14 (old id 1198752)
 date added to LUP
 20080910 16:43:04
 date last changed
 20180318 04:19:50
@article{32e6eb0b838243f8a31b22ccce4dfc14, abstract = {Given electronic wave functions generated by the grasp2K relativistic atomic structure package, this program calculates diagonal magnetic dipole A(J) and electric quadrupole BJ hyperfine interaction constants and Lande g(J) factors. In addition the program computes diagonal and offdiagonal reduced hyperfine and Zeeman matrix elements and constructs the total interaction matrix for an atom in an external magnetic field. By diagonalizing the interaction matrix and plotting eigenvalues as functions of the magnetic field, Zeeman splittings of hyperfine levels are obtained. The method is applicable in the weak and intermediate field regions and yields results that are useful when analyzing spectra from e.g. EBIT sources and magnetic stars. The program can also be used in the field free limit to calculate mixing coefficients that determine rates of hyperfine induced transitions. For atoms with zero nuclear spin I the program computes splittings of the finestructure levels. Program summary Program title: HFSZEEMAN Catalogue identifier: ADZS_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADZSv10.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1528 No. of bytes in distributed program, including test data, etc.: 294 664 Distribution format: tar.gz Programming language: Fortran, Matlab Computer: IBMcompatible PC, unix workstation Operating system: Unix, Linux Classification: 11.6 Subprograms used: Cat Id: ADZL_v1_0; Title: grasp2K v1.0; Reference: CPC 177 (2007) 597 Nature of problem: Prediction of weak and intermediate field Zeeman splittings of fine and hyperfine structure levels using multiconfiguration DiracHartreeFock wave functions. Solution method: The electronic wave function for a state labeled Gamma JM is expanded in terms of jjcoupled configuration state functions vertical bar Gamma JM > = Sigma(gamma)c(gamma)vertical bar gamma JM >. In this representation the reduced matrix elements used to construct the interaction matrix can be computed as sums over oneparticle 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. Restrictions: The complexity of the cases that can be handled is entirely determined by the grasp2K package [P. Jonsson, H. Xe, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun. 177 (2007) 597] used for the generation of the electronic wave functions. Running time: CPU time required to execute test cases: a few seconds.}, author = {Andersson, Martin and Jönsson, Per}, issn = {00104655}, keyword = {PaschenBack effect,Zeeman effect,Lande g(J) factor,factors,A and B,relativistic atomic wave functions,hyperfine structure,magnetic field,multiconfiguration DiracHartreeFock plus Breit}, language = {eng}, number = {2}, pages = {156170}, publisher = {Elsevier}, series = {Computer Physics Communications}, title = {HFSZEEMAN  A program for computing weak and intermediate field fine and hyperfine structure Zeeman splittings from MCDHF wave functions}, url = {http://dx.doi.org/10.1016/j.cpc.2007.07.014}, volume = {178}, year = {2008}, }