Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aahf_v1_0.gz(56 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 STG1|
|Catalogue identifier: AAHF_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: 522K words|
|Word size: 8|
|Peripherals: magnetic tape, disc.|
|Keywords: Atomic physics, Electron-atom, Scattering, Electron-ion, Photoionization, Polarizability, R-matrix, Continuum, Bound, Psuedo-potential, De vogelaere's method, Radial integrals, Rk integrals, Photon.|
|Classification: 2.4, 2.5.|
|AAHG_v1_0||A NEW VERSION OF RMATRX STG2||CPC 14(1978)367|
|AAHH_v1_0||A NEW VERSION OF RMATRX STG3||CPC 14(1978)367|
|AAHA_v1_0||RMATRX STG1||CPC 8(1974)149|
|AANR_v1_0||RMATRX STG1R||CPC 25(1982)347|
Nature of problem:
This program calculates all one-electron, two-electron and multipole radial integrals involving bound and continuum orbitals. These radial integrals enable electron-atom or -ion scattering, photoionization or frequency dependent polarizabilities to be calculated for a general atomic system. The bound orbitals are specified analytically. The continuum orbitals are calculated by the program. The integrals are stored on a magnetic tape or disc file for use by A NEW VERSION of RMATRX STG2.
The continuum orbitals are determined by integrating numerically a differential equation with a given potential using de Vogelaere's method and subject to R-matrix boundary conditions. The radial integrals are evaluated numerically using Simpson's rule.
Up to 5 bound orbitals and 20 continuum orbitals can be included for each angular momentum up to l = 14. More orbitals can be included by recompiling with larger dimensions; in this case, certain arrays which contain the radial integrals may have to have their dimensions increased for large runs.
The running time depends approximately on the square of the number of bound orbitals, on the square of the number of continuum orbitals for each angular momentum, and on the number of continuum angular momenta. The test run took 53 s on the IBM 360/195.
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