Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] acuf_v2_0.gz(31 Kbytes) | ||
---|---|---|

Manuscript Title: Fourier anaylsis of EXAFS data a self-contained Fortran program-
package, a second version. | ||

Authors: N. Aldea, E. Indrea | ||

Program title: EXAFS 11,21,31,41,51,61 | ||

Catalogue identifier: ACUF_v2_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 51(1988)451 | ||

Programming language: Fortran. | ||

Computer: FELIX C-256. | ||

Operating system: SIRIS2/3. | ||

RAM: 60K words | ||

Word size: 32 | ||

Peripherals: disc. | ||

Keywords: Fourier analysis, Exafs, Spectroscopy, Absorption, Scattering, Solid state physics, Local structure, Surface. | ||

Classification: 7.2. | ||

Nature of problem:The present paper is a new version of the program package by Indrea and Aldea. The array of the structural parameters has been revised in order to assure more complete structural informations. Some convenient new options have been provided to complete the user's possibilities. In addition we corrected an error in the window function and we added the possibility to process any shell coordination. | ||

Solution method:The smoothing and interpolation of the incident and transmitted X-ray intensity-energy function is done by 3rd order piecewise polynomial functions, by Newton's interpolation formula for unequally spaced value of the argument and by cubic splines in the least square sense. The Fourier transform of EXAFS function was performed by Filon's quadrature formulae. The best fit values of structural parameters were computed by means of iterative least squares linear Taylor Differential-Correction Technique. | ||

Running time:The new test case required 3 min execution time. |

Disclaimer | ScienceDirect | CPC Journal | CPC | QUB |