• 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
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)