ASPIN: An all spin scattering code for atom–molecule rovibrationally inelastic cross sections

We present in this work a new computational code for the quantum calculation of integral cross sections for atom–molecule (linear) scattering processes. The atom is taken to be structureless while the molecule can be in its singlet, doublet, or triplet spin states and can be treated as either a rigid rotor or a rovibrational target. All the relevant state-to-state integral cross sections, and their sums over final states, can be calculated with the present code, for which we also describe in detail the various component routines.Program summaryProgram title: ASPINCatalogue identifier: AEBO_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBO_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 99 596No. of bytes in distributed program, including test data, etc.: 1 267 615Distribution format: tar.gzProgramming language: Fortran/MPIComputer: AMD OPTERON COMPUTING SYSTEMS, model TYAN GX28 (B2882)Operating system: SuSE LINUX Professional 9RAM: 128 GBClassification: 2.6External routines: LAPACK/BLASNature of problem:   Scattering of a diatomic molecule in its Σ1, Σ2, or Σ3 spin states with an atom in its S1 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.