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Manuscript Title: A program to compute the angular coefficients of the relativistic one- electron hyperfine structure parameters.
Authors: S. Kroger, M. Kroger
Program title: Chfs
Catalogue identifier: ADBV_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 90(1995)381
Programming language: Fortran.
Computer: 486PC.
Operating system: DOS, UNIX.
RAM: 1000K words
Word size: 32
Keywords: Atomic physics, Theoretical methods, Hyperfine structure, Tensor algebra, A factor, B factor, General purpose, Rotation group.
Classification: 2.9, 4.1.

Revision history:
Type Tit le Reference
correction 000ACORRECTION 18/11/96 See below

Nature of problem:
The atomic hyperfine structure splitting is characterized by the hyper- fine interaction constants A and B. Within the effective tensor operator formalism [1] these hyperfine interaction constants can be expressed as a linear combination of products between the relativistic one-electron hyperfine structure parameters a nl kskl and b nl kskl and corresponding angular coefficients alpha nl kskl and beta nl kskl, respectively [2]. The problem is to calculate the angular coefficients for the case of pure SL-coupling and, alternatively, the case of intermediate coupling for electronic configurations with up to four open electron shells.

Solution method:
The program Chfs calculates the angular coefficients alpha nl kskl and beta nl kskl directly by evaluating explicit expressions for the matrix elements, which have been derived by the method of Racah algebra from effective Hamiltonians of hyperfine structure. The program Chfs allows two types of couplings to compute the matrix elements: |[(Psi1,Psi2)Psi12,(Psi3,Psi4)Psi34]Psi> as derived in [3] and |{[(Psi1,Psi2)Psi12,Psi3]Psi13],Psi4}Psi>, see ref. [4]. In the case of intermediate coupling the angular coefficients are obtained by summing up a set of matrix elements, with fine structure mixing coefficients as weighting factors.

Restrictions:
A configuration may have up to maximal four open electron (sub)shells. Because of the limited availability of fractional parentage routines [5-7], the program Chfs is restriced to handle s-, p-, d- and f-shells and at most two particles in higher shells.

Running time:
some minutes on 486PC

References:
[1] P.G.H. Sandars and J. Beck, Proc. R. Soc. London, Ser. A 289(1965)97
[2] W.J. Childs, Case Stud. At. Phys. 3(1973)215
[3] H.-D. Kronfeldt, G. Klemz, S. Kroger and J.-F. Wyart, Phys. Rev. A 48(1993)4500
[4] H.-D. Kronfeldt, G. Klemz and S. Kroger, in preparation
[5] D.C.S. Allison, Comp. Phys. Comm. 1(1969)15
[6] A.T. Chivers, Comp. Phys. Comm. 6(1973)88
[7] D.C.S. Allison and J.E. McNulty, Comp. Phys. Comm. 8(1974)246

CORRECTION SUMMARY
Manuscript Title: A program to compute the angular coefficients of the relativistic one- electron hyperfine structure parameters. (C.P.C. 90(1995)381).
Authors: S. Kroger, M. Kroger
Program title: 000ACORRECTION 18/11/96
Catalogue identifier: ADBV_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 103(1997)97
Classification: 2.9, 4.1.