Crystal field suite for python. It allows to calculate energy levels, bulk properties and neutron scattering intensities on basis of crystal field calculations.
Warning
Currently this is beta release. Many functions are missing and documentation is not finished. Feel free to contact us for help.
- Finish integration with BFK from McPhase, currently not public
- Finish hybridization with phonons, currently not public
- Integration to PIP repository
- Specific heat calculation (Schottky contribution)
- Integration of simulated annealing
- GUI (based on QT)
- TBD
Documentation is available at http://crysfipy.rtfd.io/, or can be built using sphinx by navigating to the doc/ folder and executing make html; results will be in the doc/_build/ folder.
To ask questions you may create a Bitbucket issue.
Contributions may be made by submitting a pull-request for review using the fork-and-pull method on Bitbucket. Feature requests and bug reports can be made using the Bitbucket issues interface.
Copyright (c) 2014-2018, Petr Čermák, Jan Zubáč and Karel Pajskr, Charles University in Prague. Released under GPLv3 license, detailse are in COPYING file.
This program 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.