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Manuscript Title: A program to calculate angular momentum coefficients in relativistic
atomic structure - revised version. | ||

Authors: I.P. Grant | ||

Program title: MCP75 | ||

Catalogue identifier: ACWE_v1_0Distribution format: gz | ||

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

Programming language: Fortran. | ||

Computer: IBM 360/195. | ||

Operating system: OS/360, HASP. | ||

RAM: 102K words | ||

Word size: 8 | ||

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

Classification: 2.9. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

AAGD_v2_0 | A NEW VERSION OF NJSYM | CPC 8(1974)151 |

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

Other versions: | ||

Cat
Id | Title | Reference |

ACRJ_v1_0 | MCP | CPC 5(1973)263 |

Revision history: | ||

Type | Tit
le | Reference |

correction | 000A CORRECTION 29/09/77 | See below |

Nature of problem:Many calculations of atomic properties require the use of a multiconfiguration description of the wave function. The present program MCP75, constituting an adaptation of the original version of MCP to use double-precision floating-point arithmetic on IBM machines together with corrections and modifications, expresses the matrix elements of the interelectronic Coulomb repulsion between jj-coupled configuration wave functions constructed using Dirac central field single electron orbitals in terms of a linear combination of relativistic Slater integrals. The coefficients of this combination are computed by the program in a form suitable for use in multiconfiguration Dirac-Fock programs such as those of Desclaux or Grant, Mayers & Pyper and in similar applications. | ||

Solution method:Configurational states are defined by the number of electrons in each occupied shell, the quantum numbers (nja) or (nk) for each such shell, and angular momenta specifying the coupling scheme. For details, see (C.P.C. 5(1973)263). | ||

Restrictions:The program assumes that both configurations are formed from the same orthonormal set of basis orbitals. The number of electrons in a shell having j>=9/2 is restricted to be not greater than 2 by the available cfp routines. The present version allows up to 10 orbitals and 30 configurational states together with 100 coefficients but these numbers can be changed by the user. The user should ensure that the CPC Library Suprograms AAGD, ACRI have been converted to use double precision floating point arithmetic before running with MCP75. | ||

CORRECTION SUMMARY | ||

Manuscript Title: A program to calculate angular momentum coefficients in relativistic
atomic structure - revised version. (C.P.C. 11(1976)397). | ||

Authors: I.P. Grant | ||

Program title: 000A CORRECTION 29/09/77 | ||

Catalogue identifier: ACWE_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 14(1978)311 | ||

Classification: 2.9. |

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