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The grasp2K relativistic atomic structure package
Malmö högskola, School of Teacher Education (LUT), Nature-Environment-Society (NMS).ORCID iD: 0000-0001-6818-9637
2007 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 177, p. 597-622Article in journal (Refereed)
Abstract [en]

This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is a modification and extension of the GRASP92 package by [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249]. For the sake of continuity, two versions are included. Version 1 retains the GRASP92 formats for wave functions and expansion coefficients, but no longer requires preprocessing and more default options have been introduced. Modifications have eliminated some errors, improved the stability, and simplified interactive use. The transition code has been extended to cases where the initial and final states have different orbital sets. Several utility programs have been added. Whereas Version 1 constructs a single interaction matrix for all the J's and parities, Version 2 treats each J and parity as a separate matrix. This block structure results in a reduction of memory use and considerably shorter eigenvectors. Additional tools have been developed for this format. The CPU intensive parts of Version 2 have been parallelized using MPI. The package includes a “make” facility that relies on environment variables. These make it easier to port the application to different platforms. The present version supports the 32-bit Linux and ibmSP environments where the former is compatible with many Unix systems. Descriptions of the features and the program/data flow of the package will be given in some detail in this report.

Place, publisher, year, edition, pages
Elsevier, 2007. Vol. 177, p. 597-622
Keywords [en]
Atomic structure calculations, Breit interaction, Configuration interaction, Correlation, Dirac theory, Energy levels, Hyperfine structure, Isotope shift parameter, jj-coupling, Multiconfiguration Dirac–Hartree–Fock, Nuclear volume effects, QED, Relativistic effects in atoms, Specific mass shift, Transverse photon interactions, Transition probabilities, Zeeman effects
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:mau:diva-14486DOI: 10.1016/j.cpc.2007.06.002ISI: 000250166700005Scopus ID: 2-s2.0-34548430196Local ID: 4959OAI: oai:DiVA.org:mau-14486DiVA, id: diva2:1418007
Available from: 2020-03-30 Created: 2020-03-30 Last updated: 2024-02-05Bibliographically approved

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Jönsson, Per

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