Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aahg_v1_0.gz(118 Kbytes)|
|Manuscript Title: A new version of the general program to calculate atomic continuum processes using the R-matrix method.|
|Authors: K.A. Berrington, P.G. Burke, M. Le Dourneuf, W.D. Robb, K.T. Taylor, V.K. Lan|
|Program title: A NEW VERSION OF RMATRX STG2|
|Catalogue identifier: AAHG_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 14(1978)367|
|Programming language: Fortran.|
|Computer: IBM 360/195.|
|Operating system: OS/360 MVT-HASP.|
|RAM: 628K words|
|Word size: 8|
|Peripherals: magnetic tape, disc.|
|Keywords: Atomic physics, Electron-atom, Scattering, Electron-ion, Photoionization, Polarizability, R-matrix, Hamiltonian matrix, Ionic, Racah coefficient, Fractional parentage Coefficient, Recoupling, Angular integral, Continuum, Bound, Ls coupling, Long-range potentials, Dipole matrix elements, Photon.|
|Classification: 2.4, 2.5.|
|AAHF_v1_0||A NEW VERSION OF RMATRX STG1||CPC 14(1978)367|
|AAHH_v1_0||A NEW VERSION OF RMATRX STG3||CPC 14(1978)367|
|AAHB_v1_0||RMATRX STG2||CPC 8(1974)150|
|AANS_v1_0||RMATRX STG2R||CPC 25(1982)347|
Nature of problem:
This program reads the radial integrals stored on a magnetic tape or disc file by A NEW VERSION of RMATRX STG1. It then calculates the hamiltonian matrix elements, the asymptotic potential coefficients, and the dipole length and velocity matrix elements from a given initial state to the final state specified by L,S and the channel quantum numbers. These quantities are stored on a magnetic tape or disc file for use by A NEW VERSION of RMATRX STG3.
The triangular relations are used to determine the number of coupled channels given the value of L and S and the quantum numbers of the atomic states. The angular integrals are carried out using the methods of Racah algebra. These are then combined with the radial integrals evaluated by A NEW VERSION OF RMATRX STG1.
Up to 20 continuum orbitals can be included for each angular momentum up to l = 14. This number can be increased by recompling with larger dimensions. The program assumes that L and S are good quantum numbers neglects effects due to the spin-orbit interaction.
The running time depends on the square of the number of shells and the number of configurations included. The test run took 6 s on the IBM 360/195.
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