Sets for the different operating systems can be freely downloaded. They are organised in folders ready to work. They contain:
- the executable
- examples of indata files
- manuals in English and French
- a list of the modifications done in the successive versions
Release: 2024 11 14
The linux executable parallelized under MPI can also be downloaded:
For people managing a cluster who wants to build their own executable, the fortran 95 routines are also provided:
English and French user’s guides can be downloaded independently:
as well as the modifications done in the successive versions:
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In case of publication linked to the use of this computer code, thanks to cite:
O. Bunau and Y. Joly
“Self-consistent aspects of x-ray absorption calculations“
J. Phys.: Condens. Matter 21, 345501 (2009).
Thanks to the work of Guda, Soldatov and collaborators, Rostov-on-Don, Russia, the releases after April 2015 are highly faster for simulations using the finite difference method, as a result of the use of the MUMPS library. When using this technique please cite also:
S. A. Guda, A. A. Guda, M. A. Soldatov, K. A. Lomachenko , A. L. Bugaev, C. Lamberti, W. Gawelda, C. Bressler, G. Smolentsev, A. V. Soldatov, Y. Joly
“Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal-Ligand Intersystem Crossing Transients“
J. Chem. Theory Comput. 11, 4512-4521 (2015).
From October 2015, the code contains the FDMX extension by Bourke and Chantler, Melbourne University, Australia. When using it, thanks to cite :
Jay Daniel Bourke, Christopher Thomas Chantler and Yves Joly
“Extended X-ray Absorption Fine Structure Calculations Using the Finite Difference Method“
J. Synchrotron Rad. 23, 551-559 (2016).
