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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.
Classification: 2.6.

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.

Solution method:
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].

Restrictions:
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.

Additional comments:
Both serial and parallel implementations of the program are provided. The CPC Librarian was not able to successfully run the parallel version.

Running time:
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.

References:
[1] F. Calogero, Variable Phase Approach to Potential Scattering, New York, 1967.
[2] A. Degasperis, Il Nuovo Cimento 34 (1964) 1667.
[3] C. Zemach, , Il Nuovo Cimento 33 (1964) 939.