Programs in Physics & Physical Chemistry
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|Manuscript Title: RESFIT: a multichannel resonance fitting program.|
|Authors: K. Bartschat, P.G. Burke|
|Program title: RESFIT|
|Catalogue identifier: AAFX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 41(1986)75|
|Programming language: Fortran.|
|Computer: VAX 11/750.|
|Operating system: VMS 4.1.|
|RAM: 116K words|
|Word size: 64|
|Keywords: Atomic, Molecule, Electron, Atom, Ion, Photoionization, K-matrix, Multichannel, Resonance, Least squares fit, Minimization, General purpose.|
Nature of problem:
This program fits K-matrices for cases, where a single discrete autoionising state interacts with several continua, to the form given by Burke. The background K-matrix and its first and second derivatives are calculated together with the position and the partial and total widths of the resonance.
The program can only deal with a single isolated resonance. Consult subroutine CHKDIM for details of the current dimensions.
The running time depends strongly on the number of independent variables and the error limits required for the minimisation. The two test runs took 17 secs and 11 secs respectively on the VAX 11/750.
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