Programs in Physics & Physical Chemistry
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|Manuscript Title: HBrowse: a GRACE tool for browsing R-matrix H-files.|
|Authors: D.W. Busby, P.G. Burke, V.M. Burke, C.J. Noble, N.S. Scott, I.T.A. Spence|
|Program title: HBrowse 2.00|
|Catalogue identifier: ADMM_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 131(2000)202|
|Programming language: C, Fortran, Motif.|
|Computer: SUN workstation, SG workstation, HP workstation, DEC workstation, IBM workstation.|
|Operating system: Solaris(2.5/2.7/x-86-2.5), IRIX release 5.3, HP-UX release 4.3, AIX release 2.3.|
|RAM: 16M words|
|Keywords: Atomic physics, Electron scattering, GRACE, H-file, OSF/Motif, R-matrix.|
Nature of problem:
For many years the R-matrix method and its associated computer programs [1-4] have been widely used in the study of a diverse range of electron-atom and electron-ion collision processes. Normally, R-matrix computations involve the division of configuration space into two regions: the inner-region and the outer-region. On completion of an inner-region computation, intermediate data describing the physics of the computation is numerically encoded in Fortran data structures, packaged into Fortran file records encoded in the native binary format of the machine, and written to an H-file. Determining the physics represented by a particular H-file is inconvenient due to the compact but low-level encoding used. In addition, the amount of information contained within an H-file renders elaborate file naming conventions inadequate.
HBrowse is a workstation tool for displaying a graphical abstraction of a local or remote R-matrix H-file. By using HBrowse on a local workstation the user can nominate an H-file on a local or remote machine: the file will be read, transformed into an implementation of a more suitable abstract representation, and displayed in a graphical form which the user can interact with to discover the physics represented.
Not all of the contents of the H-file is useful for graphical display. This is particularly true of the surface amplitudes, omegaij, the long-range potential coefficients, alambdaij, and the Buttle correction fitting parameters. In addition, the surface amplitudes and long-range potential coefficients often contain a large number of elements. Therefore, for efficiency reasons these three entities are not transmitted from the H-file to HBrowse. The appropriate code is included for possible future use but commented out.
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