Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aehm_v1_0.tar.gz(417 Kbytes)|
|Manuscript Title: The program LOPT for least-squares optimization of energy levels|
|Authors: A.E. Kramida|
|Program title: LOPT|
|Catalogue identifier: AEHM_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 182(2011)419|
|Programming language: Perl v.5.|
|Computer: PC, Mac, Unix workstations.|
|Operating system: MS Windows (XP, Vista, 7), Mac OS X, Linux, Unix (AIX).|
|RAM: 3 Mwords or more|
|Word size: 32 or 64|
|Keywords: atomic energy levels, Ritz wavelengths, least-squares optimization.|
|PACS: 02.60.Pn, 32.10.Fn, 32.30.-r, 32.30.Bv, 32.30.Jc, 33.15.Pw, 33.20.Kf, 33.20.Lg, 33.20.Ni.|
Nature of problem:
The least-squares energy-level optimization problem, i.e., finding a set of energy level values that best fits the given set of transition intervals.
The solution of the least-squares problem is found by solving the corresponding linear matrix equation, where the matrix is constructed using a new method with variable substitution.
A practical limitation on the size of the problem N is imposed by the execution time, which scales as N3 and depends on the computer.
Properly rounds the resulting data and formats the output in a format suitable for viewing with spreadsheet editing software. Estimates numerical errors resulting from the limited machine precision.
1 sec for N = 100, or 60 sec for N = 400 on a typical PC.
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