Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] acqh_v1_0.gz(21 Kbytes) | ||
---|---|---|

Manuscript Title: Vector coupling coefficients for complex atoms. | ||

Authors: H. Nussbaumer | ||

Program title: VECTOR COUPLING COEFFICIENTS | ||

Catalogue identifier: ACQH_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 1(1970)191 | ||

Programming language: Fortran. | ||

Computer: IBM 360/65. | ||

Operating system: SYSTEM/360. | ||

Program overlaid: yes | ||

RAM: 15K words | ||

Word size: 32 | ||

Peripherals: disc. | ||

Keywords: General purpose, Rotation group, Complex atoms, Wave function, Slater states, Bound states, Ls coupling, Configuration. | ||

Classification: 4.1. | ||

Nature of problem:The program calculates vector coupling coefficients and Slater determinants to represent the eigenfunctions of a complex atom in the one-configuration representation as a linear combination of Slater states. It works in the L-S coupling scheme. It allows for SL degeneracy. | ||

Solution method:The coupling coefficients for those functions with ML=0 and MS=0 or 0.5 are calculated by direct diagonalisation of the operators L**2 and S**2. The other coefficients are obtained by applying the step-up or step-down operators. The phase relation is the one adopted by Condon and Shortley. The orthonormality of the functions is checked for accuracy in 13 figures. The input consists of a list of the principal quantum numbers of the N electrons in the configuration to be treated and information about whether to store the results on disk. The output consists of the term list, the Slater determinants, and the vector coupling coefficients. | ||

Restrictions:The published version accepts up to seven electrons. This and other limits imposed by the high speed core and listed in the Long Write-Up can easily be changed. | ||

Running time:The complete program requires 90 sec for compilation and linkage. |

Disclaimer | ScienceDirect | CPC Journal | CPC | QUB |