Programs in Physics & Physical Chemistry
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|Manuscript Title: GFACTOR2001: a program for relativistic atomic g-factor calculations.|
|Authors: T. Kondo|
|Program title: GFACTOR2001|
|Catalogue identifier: ADPY_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 146(2002)261|
|Programming language: Fortran.|
|Computer: DEC ALPHA station 233.|
|Operating system: UNIX 4.0a.|
|Word size: 64|
|Keywords: Lande g factor, Reduced matrix element, Multiconfiguration Dirac-Fock method, Configuration interaction, Atomic physics, Structure.|
Nature of problem:
Prediction of Lande g factor using a 'fully relativistic' approach.
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 , 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 .
The complexity of the cases that can be handled is entirely determined by the GRASP92  package used for the generation of the electronic wavefunctions.
|||N.C. Pyper, I.P. Grant, N. Beatham, Comput. Phys. Commun. 15 (1978) 387.|
|||A. Bar-Shalom, M. Klapisch, Comput. Phys. Commun. 50 (1988) 375.|
|||F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun. 94 (1996) 249.|
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