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Manuscript Title: A general program to calculate angular momentum coefficients in
relativistic atomic structure. See erratum Comp. Phys. Commun.
6(1973)98. | ||

Authors: I.P. Grant | ||

Program title: MCP | ||

Catalogue identifier: ACRJ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 5(1973)263 | ||

Programming language: Fortran. | ||

Computer: ICL 1906A. | ||

Operating system: GEORGE 3, MARK 6.3. | ||

RAM: 32K words | ||

Word size: 24 | ||

Keywords: Atomic physics, Racah, Configuration Interaction, Coefficients of Fractional parentage, Recoupling coefficients, Slater integrals, Complex atoms, Dirac equation, Bound states, Jj-coupling, Relativistic, Theoretical methods. | ||

Classification: 2.9. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

AAGD_v1_0 | NJSYM | CPC 1(1970)241 |

AAGD_v1_0 | 0002 ADAPT TO INTEGER ARITHMETIC | CPC 5(1973)161 |

ACRI_v1_0 | CFPJJ-CFP IN JJ-COUPLING | CPC 4(1972)377 |

Other versions: | ||

Cat
Id | Title | Reference |

ACWE_v1_0 | MCP75 | CPC 11(1976)397 |

Revision history: | ||

Type | Tit
le | Reference |

correction | 000A CORRECTION 10/06/76 | See below |

correction | 000B CORRECTION 2/02/77 | See below |

Nature of problem:A number of relativistic atomic structure programs have recently become available, for example the self-consistent field programs of Liberman, Cromer and Waber (CPC 2 (1971) 107, 2 (1971) 471). This makes it possible to consider carrying out configuration interaction calculations using Dirac wave functions. As in the non-relativistic theory, the major difficulty is to determine the two-electron matrix elements of the interelectronic interaction. This program calculates the coefficients of Slater integrals in terms of which the matrix elements can be expressed. | ||

Solution method:The coefficients of Slater integrals can be derived by combining the standard expressions of the relativistic formulation with the schemes of Fano or Armstrong. As in the equivalent non-relativistic program of Hibbert, the coefficients can be expressed as a sum of terms incorporat- ing products of fractional parentage coefficients, recoupling coefficients and reduced matrix elements. Configurations are defined by the number of electrons in each occupied shell, the (nja) quantum numbers and angular momentum couplings. | ||

Restrictions:Any number of electrons (<= 2j+1) are allowed in shells with j= 1/2, 3/2, 5/2, 7/2 but no more than two electrons in any shell of higher angular momentum. It would be possible to relax this restriction with a more comprehensive package of coefficients of fractional parentage. The version submitted allows up to 10 orbitals and 30 configurations. The orbitals may be distributed in any manner between the filled shells of the "core" and the open shells in the "peel". Limits in COMMON and DIMENSION statements appear in the long write-up. | ||

Running time:The time required for the test run is 1.5 min on an ICL 1906A, of which ~~17 s is taken in execution. | ||

CORRECTION SUMMARY | ||

Manuscript Title: Appendix to a program to calculate angular momentum coefficients in
relativistic atomic structure - revised version. (C.P.C. 5(1973)263). | ||

Authors: I.P. Grant | ||

Program title: 000A CORRECTION 10/06/76 | ||

Catalogue identifier: ACRJ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 11(1976)397 | ||

Classification: 2.9. | ||

CORRECTION SUMMARY | ||

Manuscript Title: A general program to calculate angular momentum coefficients in
relativistic atomic structure. (C.P.C. 5(1973)263). | ||

Authors: I.P. Grant | ||

Program title: 000B CORRECTION 2/02/77 | ||

Catalogue identifier: ACRJ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 13(1977)429 | ||

Classification: 2.9. |

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