×

The grasp2k relativistic atomic structure package. (English) Zbl 1196.81284

Summary: 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, 249 (1996)]. 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.

MSC:

81V45 Atomic physics
65Y15 Packaged methods for numerical algorithms
81-08 Computational methods for problems pertaining to quantum theory
PDFBibTeX XMLCite
Full Text: DOI

References:

[1] Grant, I. P., Relativistic Quantum Theory of Atoms and Molecules (2007), Springer: Springer New York
[2] Parpia, F. A.; Froese Fischer, C.; Grant, I. P., Comput. Phys. Comm., 94, 249 (1996)
[3] F.A. Parpia, I.P. Grant, C. Froese Fischer, unpublished; F.A. Parpia, I.P. Grant, C. Froese Fischer, unpublished
[4] Dyall, K. G.; Grant, I. P.; Johnson, C. T.; Parpia, F. A.; Plummer, E. P., Comput. Phys. Comm., 55, 425 (1989)
[5] Froese Fischer, C., Comput. Phys. Comm., 64, 369 (1991)
[6] Grant, I. P., Comput. Phys. Comm., 17, 149 (1979)
[7] Stathopoulos, A.; Froese Fischer, C., Comput. Phys. Comm., 79, 268 (1994)
[8] Bieroń, J.; Jönsson, P.; Froese Fischer, C., Phys. Rev. A, 60, 3547 (1999)
[9] Zou, Y.; Froese Fischer, C., Phys. Rev. Lett., 98, 183001 (2002)
[10] Froese Fischer, C.; He, X., Can. J. Phys., 77, 177 (1999)
[11] Bar-Shalom, A.; Klapisch, M., Comput. Phys. Comm., 50, 375 (1988)
[12] L. Sturesson, P. Jönsson, C. Froese Fischer, Comput. Phys. Comm., in press; L. Sturesson, P. Jönsson, C. Froese Fischer, Comput. Phys. Comm., in press
[13] Malmqvist, P.Å., Int. J. Quant. Chem., 479 (1986)
[14] Jönsson, P.; Parpia, F. A.; Froese Fischer, C., Comput. Phys. Comm., 96, 301 (1996)
[15] Jönsson, P.; Froese Fischer, C., Comput. Phys. Comm., 94, 249 (1997)
[16] Anderson, E., LAPACK Users’ Guide (1992), Society for Industrial and Applied Mathematics: Society for Industrial and Applied Mathematics Philadelphia · Zbl 0755.65028
[17] Froese Fischer, C., Comput. Phys. Comm., 64, 243149 (1991)
[18] Stone, N. J.; Data, At., Nucl. Data Tables, 90, 75 (2005)
[19] (Lide, D. R., CRC Handbook of Chemistry and Physics (1994), CRC Press: CRC Press Boca Raton)
[20] Sturesson, L.; Froese Fischer, C., Comput. Phys. Comm., 74, 432 (1993)
[21] Olsen, J.; Godefroid, M. R.; Jönsson, P.; Malmqvist, P.Å.; Froese Fischer, C., Phys. Rev. E, 52, 4499 (1995)
[22] Froese Fischer, C.; Brage, T.; Jönsson, P., Computational Atomic Structure (1997), Institute of Physics Publishing: Institute of Physics Publishing Bristol, Chapter 4 · Zbl 0997.00542
[23] Froese Fischer, C., Comput. Phys. Comm., 64, 431 (1991)
[24] Grant, I. P., Comput. Phys. Comm., 84, 59 (1994)
[25] Armstrong, L.; Feneuille, S., Adv. in Atom. Mol. Phys., 10, 1 (1974)
[26] Jönsson, P.; Froese Fischer, C., J. Phys. B, 30, 5861 (1997)
[27] Froese Fischer, C.; Tachiev, G.; Gaigalas, G.; Godefroid, M. R., Comput. Phys. Comm., 176, 559 (2007)
[28] See, for example, http://www.caam.rice.edu/software/ARPACK/UG/node80.html; See, for example, http://www.caam.rice.edu/software/ARPACK/UG/node80.html
[29] M. Saparov, unpublished; M. Saparov, unpublished
[30] Gaigalas, G.; Froese Fischer, C.; Ralchenko, Y., Comput. Phys. Comm., 175, 745 (2006)
[31] J.P. Desclaux, P. Indelicato, MCDFGEM code, unpublished; http://dirac.spectro.jussieu.fr/mcdf/mcdf_welcome/mcdf_homepage.html; J.P. Desclaux, P. Indelicato, MCDFGEM code, unpublished; http://dirac.spectro.jussieu.fr/mcdf/mcdf_welcome/mcdf_homepage.html
[32] Jönsson, P.; Froese Fischer, C., Phys. Rev. A, 57, 4967 (1998)
[33] D.G. Ellis, University of Toledo, Toledo, Ohio 43606-3390, USA, unpublished; D.G. Ellis, University of Toledo, Toledo, Ohio 43606-3390, USA, unpublished
[34] Froese Fischer, C.; Jönsson, P., J. Molecular Struct., 537, 55 (2001)
[35] Froese Fischer, C.; Jönsson, P.; Tachiev, G., Molecular Phys., 102, 11-12, 1177 (2004)
[36] M. Andersson, P. Jönsson, Comput. Phys. Comm., in press; M. Andersson, P. Jönsson, Comput. Phys. Comm., in press
[37] Stathopoulos, A.; Ynnerman, A.; Froese Fischer, C., Internat. J. Supercomput. High Perf. Comput., 11, 41 (1996)
[38] Message Passing Interface, http://www-unix.mcs.anl.gov/mpi; Message Passing Interface, http://www-unix.mcs.anl.gov/mpi · Zbl 0825.68198
[39] Froese Fischer, C.; Tong, M.; Bentley, M.; Shen, Z.; Ravimohan, C., J. Supercomput., 8, 117-134 (1994)
[40] Ralchenko, Yu., NIST Atomic Spectra Database
[41] Froese Fischer, C., Nucl. Inst. Meth. Phys. Res. B, 235, 100 (2005)
[42] C. Froese Fischer, Advances in Atomic, Molecular, and Optical Physics, in press; C. Froese Fischer, Advances in Atomic, Molecular, and Optical Physics, in press
[43] Froese Fischer, C.; Ellis, D., Lith. J. Phys., 44, 121 (2004)
[44] Gaigalas, G.; Fritzsche, S.; Grant, I. P., Comput. Phys. Comm., 139, 263 (2001)
[45] Gaigalas, G.; Zalandauskas, T.; Fritzsche, S., Comput. Phys. Comm., 157, 239 (2004)
[46] Gaigalas, G.; Fritzsche, S., Comput. Phys. Comm., 134, 86 (2001)
[47] Gaigalas, G.; Fritzsche, S.; Fricke, B., Comput. Phys. Comm., 135, 219 (2001)
[48] Fritzsche, S., J. Elect. Spect. Rel. Phenomena, 114-116, 1155 (2001), See also
[49] Kondo, T., Comput. Phys. Comm., 146, 261 (2002)
This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. In some cases that data have been complemented/enhanced by data from zbMATH Open. This attempts to reflect the references listed in the original paper as accurately as possible without claiming completeness or a perfect matching.