The grasp2K relativistic atomic structure package

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The grasp2K relativistic atomic structure package

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Publication Article, peer reviewed scientific
Title The grasp2K relativistic atomic structure package
Author(s) Jönsson, Per ; He, X ; Froese-Fischer, Charlotte ; Grant, I P
Date 2007
English abstract
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.
DOI (link to publisher's fulltext)
Publisher Elsevier
Host/Issue Computer Physics Communications
Volume 177
Pages 597-622
Language eng (iso)
Subject(s) Atomic structure calculations
Breit interaction
Configuration interaction
Dirac theory
Energy levels
Hyperfine structure
Isotope shift parameter
Multiconfiguration Dirac–Hartree–Fock
Nuclear volume effects
Relativistic effects in atoms
Specific mass shift
Transverse photon interactions
Transition probabilities
Zeeman effects
Research Subject Categories::NATURAL SCIENCES::Physics::Atomic and molecular physics
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