PROGRAM SUMMARY
Title of program:
GFACTOR2001
Catalogue identifier:
ADPY
Ref. in CPC:
146(2002)261
Distribution format: tar gzip file
Operating system: UNIX 4.0a
Number of bits in a word:
64
Peripherals Required: disc
Number of lines in distributed program, including test data, etc:
3617
Keywords:
Lande g factor, Matrix element reduced, Multiconfiguration
Dirac-Fock method, Configuration interaction, Atomic physics,
Structure.
Programming language used: Fortran
Computer:
DEC ALPHA station 233 .
CPC Program Library subprograms used:
Cat. Id. Title Ref. in CPC ADCU GRASP92 94(1996)249
Nature of physical problem:
Prediction of Lande g factor using a 'fully relativistic' approach.
Method of solution:
The state of the electron cloud is assumed to be given by a wavefunction
of the form |GammaJ P J MJ > = Sigmar cr|gammaJ P J MJ>, where J and MJ
are the total angular momentum and magnetic quantum number, P is the
parity quantum number and GammaJ is other quantum number required to
completely specify the atomic state, respectively. The configuration
state functions |gammaJ P J MJ> are constructed from linear combination
of Slater determinants of four-component spin-orbitals. Evaluation of
the reduced matrix element between configuration state function is
performed using a program originally written by Pyper, Grant and
Beatham [1], where angular recoupling programs are reduced to
calculation of matrix elements which involve a single particle only. In
the present implementation of the latter program, the angular recoupling
coefficients required are computed using the NJGRAF package of
Bar-Shalom and Klapisch [2].
Restrictions:
The complexity of the cases that can be handled is entirely determined
by the GRASP92 [3] package used for the generation of the electronic
wavefunctions.
References:
[1] N.C. Pyper, I.P. Grant, N. Beatham, Comput. Phys. Commun.
15 (1978) 387.
[2] A. Bar-Shalom, M. Klapisch, Comput. Phys. Commun. 50 (1988) 375.
[3] F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun.
94 (1996) 249.