EDiCo - Electron Diffraction Code
A code for the simulation and analysis of gas electron diffraction data developed at the University of Edinburgh. The code is freely available under the GNU General Public License.
Features
• Generation of complex scattering factors for any element at any energy using the scalar relativistic Schrödinger equation
• Electron beam energies from eV to MeV
• Atomic densities determined by the Kohn-Sham-Dirac equation using LDA or GGA functionals
• Two-atom molecular scattering equation expanded to higher order than usual
• Anharmonicity accounted for by arbitrarily skewed Gaussian distance probability distributions
• Vibrational parameters automatically determined from ab-initio data
• High accuracy three-atom term with vibrational averaging included
• Fitting to experimental data with all parameters refinable, including symmetry constrained geometry, harmonic and anharmonic parameters, and conformer ratios
• Ability to read in multiple experimental data sets
• Runs in parallel on multiprocessor machines using OpenMP
• Clean Fortran 2003 implementation
Download
EDiCo is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. EDiCo is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with EDiCo; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA

EDiCo is still in its beta state so check the consistency of your results carefully! The latest releases can be downloaded from SourceForge.net.

edico-0.9.26
-fixed the random position generator: now the random generator seed is stored in SEED.OUT
-minor improvements

edico-0.9.25
-internal release

edico-0.9.24
-first public release
-finite beam widths now available
-added new examples
-code now works to MeV energies
-added OpenMP parallelisation

edico-0.9.0
-lots of improvements
-examples directory
-species.dat file removed
-parameter fitting now available (tasks=100)
Contributors
Kay Dewhurst, David Rankin
Last modified 7 January 2009 SourceForge.net Logo