A program for generating configuration state lists in many-electron atoms

• Published in: Computer physics communications Vol. 157; no. 3; pp. 217 - 225
• Main Authors: Bogdanovich, P, Momkauskait≐, A
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-03-2004
• Subjects: Complex atom; Configuration interaction; Configuration state; LS-coupling; Complex atom; 31.25.Jf; Configuration interaction; LS-coupling; Configuration state; 31.25.Eb
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/S0010-4655(03)00519-8

This program written in FORTRAN is aimed at generating configuration state list of the set of complex atomic configurations. The program generates a list of configuration states obtained by taking into account many additional constraints of different types for minimizing the orders of matrices, as proposed in [Bogdanovich et al., Comput. Phys. Comm. 143 (2002) 174]. The generated list file complies with the requirements of codes [Hibbert et al., Comput. Phys. Comm. 64 (1991) 455; Fischer et al., Comput. Phys. Comm. 64 (1991) 486] and other related programs.
Title of program: ATOTERM
Catalogue identifier: ADTM
Program summary URL:
http://cpc.cs.qub.ac.uk/summaries/ADTM
Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland
Licensing provisions: None
Computers: Any computer with a FORTRAN 77 compiler
Operating systems under which the program has been tested: Linux
Programming language used: FORTRAN 77
Memory required to execute with typical data: 2 MB
No. of lines in distributed program, including text data, etc.: 2368
No. of bytes in distributed program, including test data, etc.: 15
446
Distribution format: tar gzip file
Keywords: Complex atom, configuration interaction, configuration state,
LS-coupling
Nature of physical problem: Generating the list of configuration states with taking into account multiple additional constraints of different types.
Method of solution: Building the configuration state list for the set of the given configurations with further selection of necessary configuration states by applying a set of restrictions on each configuration.
Restrictions onto the complexity of the problem: For atomic configurations containing any electron shells with
l⩽3; momenta of the electron shells with
l>3 and
N⩽2 is restricted by
L
max=6. The number of the active shells can not exceed seven.
Unusual features of the program: Possibility to select configuration states.
Typical running time: Seconds to minutes. Depends on the size of the problem: of the order of a few seconds for simple configurations to minutes for a large set of very complex admixed configurations with
f-electron shells.