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Manuscript Title: Single configuration Dirac-Fock atom code.
Authors: A.L. Ankudinov, S.I. Zabinsky, J.J. Rehr
Program title: SINGLE CONFIGURATION DIRAC-FOCK
Catalogue identifier: ADEA_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 98(1996)359
Programming language: Fortran.
Computer: SGI.
Operating system: UNIX, VAX, MS DOS.
RAM: 550K words
Keywords: Atomic physics, Structure, Dirac-fock, Functionswave, Eigenvalues, Self-consistent field.
Classification: 2.1.

Other versions:
Cat Id Title Reference
ACRV_v1_0 MULTICONFIGURATION DIRAC-FOCK CPC 9(1975)31

Nature of problem:
A single configuration version of the multiconfigurational Dirac-Fock atomic code of Desclaux [1] has been developed into an automated Fortran 77 subroutine, requiring only the atomic number as input. The output contains energies, wavefunctions, densities and other data similar to that in atomic structure tables.

Restrictions:
In addition to those of the original code (ACRV), only a single atomic configuration is allowed.

Unusual features:
Only the atomic number and optionally ionicity and core hole index need be specified in the input.

References:
[1] J.P. Desclaux, Comput. Phys. Commun. 9(1975)31.