Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aant_v1_0.gz(69 Kbytes)|
|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_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 25(1982)347|
|Programming language: Fortran.|
|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.|
|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.
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.
See subroutine SETDIM in RMATRX RECUP for details of current dimensions.
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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