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Manuscript Title: Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections
Authors: E. Akhmatskaya, D. Sokolovski, C. Echeverría-Arrondo
Program title: ICS Regge
Catalogue identifier: AEST_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)2127
Programming language: FORTRAN 90.
Computer: Any computer equipped with a FORTRAN 90 compiler.
Operating system: UNIX, LINUX.
RAM: 256 Mb
Keywords: Atomic and molecular collisions, Integral cross sections, Resonances, S-matrix, Padé approximation, Regge poles.
PACS: 34.50.Lf, 34.50.Pi.
Classification: 16.8.

External routines: MPFUN (http://crd-legacy.lbl.gov/~dhbailey/mpdist/), QUADPACK http://www.netlib.org/quadpack/ (included in the distribution file)

Subprograms used:
Cat Id Title Reference
AEHO_v1_0 PADE II CPC 182(2011)448

Nature of problem:
The package extracts the positions and residues of resonance poles from numerical scattering data supplied by the user. This information is then used for the analysis of resonance structures observed in elastic, inelastic and reactive integral cross sections.

Solution method:
The S-matrix element is analytically continued in the complex plane of either energy or angular momentum with the help of Padé approximation of type II. Resonance Regge trajectories are identified and their contribution to the integral cross section are evaluated.

Unusual features:
Use of multiple precision MPFUN package.

Additional comments:
The following are included in the distribution file: PADE II, MPFUN and QUADPACK packages, validation suites, script files, input files, readme files, Installation and User Guide

Running time:
From several minutes to hours depending on the number of energies involved, the precision level chosen and the number of iterations performed.

[1] J.H. Macek, P.S. Krstić, S.Yu. Ovchinnikov, Phys. Rev. Lett. 93 (2004) 183203.
[2] D. Sokolovski, D. De Fazio, S. Cavalli, V. Aquilanti, J. Chem. Phys. 126 (2007) 12110.
[3] D. Sokolovski, E. Akhmatskaya, Phys. Lett. A 375 (2011) 3062.
[4] D. Sokolovski, E. Akhmatskaya, S.K. Sen, Comput. Phys. Commun. A 182 (2011) 448.