Programs in Physics & Physical Chemistry
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|Manuscript Title: ASPIN: An all spin scattering code for atom-molecule rovibrationally inelastic cross sections.|
|Authors: D. López-Durán, E. Bodo, F. A. Gianturco|
|Program title: ASPIN|
|Catalogue identifier: AEBO_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 179(2008)821|
|Programming language: Fortran/MPI.|
|Computer: AMDOPTERON COMPUTING SYSTEMS, model TYAN GX28 (B2882).|
|Operating system: SuSE LINUX Professional 9.|
|RAM: 128 GB|
|Keywords: atom-molecule scattering, partial and integral cross sections.|
|PACS: 34.50.-s, 34.50.Ez.|
External routines: LAPACK/BLAS
Nature of problem:
Scattering of a diatomic molecule in its 1Σ, 2Σ, or 3Σ spin states with an atom in its 1S state. Partial and integral cross sections.
The coupled channel equations that describe the scattering process are solved through the propagation of the reactance K matrix employing a modification of the Variable Phase Method [1-3].
Depending on the vib-rotational base used the problem may or may not fit into available RAM memory because all the runtime relevant quantities are stored on RAM memory instead of on disk.
Both serial and parallel implementations of the program are provided. The CPC Librarian was not able to successfully run the parallel version.
For simple and converged calculations a usual running time is in the order of a few minutes in the computer mentioned above, being shorter for the singlet and longer for the triplet.
|||F. Calogero, Variable Phase Approach to Potential Scattering, New York, 1967.|
|||A. Degasperis, Il Nuovo Cimento 34 (1964) 1667.|
|||C. Zemach, , Il Nuovo Cimento 33 (1964) 939.|
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