Programs in Physics & Physical Chemistry
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|Manuscript Title: TIMEDEL: a program for the detection and paramaterization of resonances using the time-delay matrix.|
|Authors: D.T. Stibbe, J. Tennyson|
|Program title: TIMEDEL|
|Catalogue identifier: ADJD_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 114(1998)236|
|Programming language: Fortran.|
|Computer: IBM RS6000.|
|Operating system: AIX 4, DEC UNIX.|
|RAM: 5M words|
|Word size: 32|
|Keywords: Resonances, Scattering, Time-delay matrix, K-matrix, Branching ratios, General purpose, Fit, Molecular physics, Electron, Molecule.|
|Classification: 4.9, 16.5.|
Nature of problem:
TIMEDEL detects and parameterizes resonances found in scattering problems.
K-matrices are read in or calculated on the fly (preferred option). The time-delay  is calculated from the K-matrices. The resonances are detected by examining the time-delay experienced by the incident particle and fitted to a characteristic Lorentzian or sum-of-Lorentzian form .
The program will only find resonances which have definite maxima in the time-delay. Thus two resonances, very close in energy and width, will be fitted as one resonance. The program also assumes that the effect on the time-delay of more than one resonance is additive. Although this is normally the case, experience has shown this is not always true.
The program uses a processor-dependent 'double complex' variable definition extension to the F90 standard. TIMEDEL can be used either with a user-supplied file of K-matrices or requires a subroutine (called here GETKMAT) supplied by the user to find the K-matrix of their problem at a particular energy. TIMEDEL also uses NAG library routines: E04FDF, a minimization routine; F04ADF, which solves the matrix equation AS = B; and F02HAF, which finds eigenvectors and values of a matrix. These routines are not supplied here and the code must be compiled with the NAG library .
2.0 s plus the time taken by the user supplied subroutine to calculate the K-matrices.
|||F.T. Smith, Phys. Rev. 114 (1960) 349.|
|||D.T. Stibbe and J. Tennyson, J. Phys. B: At. Mol. Opt. Phys. 29 (1996) 4267.|
|||NAG Fortran Library Manual Mark 17 (1996) Numerical Algorithms Group, Oxford, UK.|
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