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Manuscript Title: A general program to calculate atomic continuum processes
incorporating model potentials and the Breit-Pauli Hamiltonian within
the R-matrix method. | ||

Authors: N.S. Scott, K.T. Taylor | ||

Program title: RMATRX RECUP | ||

Catalogue identifier: AANT_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 25(1982)347 | ||

Programming language: Fortran. | ||

Computer: CRAY-1. | ||

Operating system: COS 1.09. | ||

RAM: 242K words | ||

Word size: 64 | ||

Peripherals: magnetic tape, disc. | ||

Keywords: Atomic physics, Electron-atom, Scattering, Photon, Electron-ion, Photoionization, R-matrix, Spin-orbit, Pair-coupling, Intermediate coupling, Unitary transformation, Term coupling Coefficients, Coefficients of Fractional parantage, Racah coefficient. | ||

Classification: 2.4, 2.5. | ||

Subprograms used: | ||

Cat
Id | Title | Reference |

AANR_v1_0 | RMATRX STG1R | CPC 25(1982)347 |

AANS_v1_0 | RMATRX STG2R | CPC 25(1982)347 |

AANU_v1_0 | RMATRX RECUD | CPC 25(1982)347 |

AANV_v1_0 | RMATRX STG3R | CPC 25(1982)347 |

Nature of problem:This program reads Hamiltonian matrices and long range potential coefficients calculated in LS-coupling by RMATRX STG2R. Using this information it constructs matrix elements of the Breit-Pauli Hamiltonian and long-range potential coefficients in pair coupling. These quantities are stored on magnetic tape or disc files for use by RMATRX RECUD and RMATRX STG3R. | ||

Solution method:Hamiltonian matrices and long range potential coefficients calculated in LS-coupling by RMATRX STG2R are transformed, by means of a unitary transformation to pair-coupling. Angular integrals of the spin-orbit operator are evaluated in LSJ-coupling using Racah algebra. These are added to the spin-orbit radial integrals originally calculated in RMATRX STG2R. These matrices are then transformed by means of a unitary transformation, to pair-coupling and added to the transformed matrices from RMATRX STG2R to form matrix elements of the Breit-Pauli Hamiltonian. | ||

Restrictions:See subroutine SETDIM in RMATRX RECUP for details of current dimensions. | ||

Running time:The running time depends on the number of channels, target states and configurations included. The test run took 3 s on the CRAY-1. |

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