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A package for calculating crystal field parameters in correlated materials
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pascaldelange/CFHUB1
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This package can be used to compute crystal-field parameters whithin a DFT+Hubbard I calculation, according to the method described in Physical Review B 96 (15), 155132 Installation: - You will need the TRIQS package, more specifically its dft_tools and hubbardI modules, to use this package. They can be found at http://ipht.cea.fr/triqs, or at https://github.com/TRIQS - Simply add the main folder of this package to your PYTHONPATH - The module can now be imported as 'import CFHUB1' Usage: - The CF_dmft_utils class contains all the necessary methods to compute the crystal field parameters of a material in a DFT+Hubbard I calculation, if used with the TRIQS package and its Hubbard I impurity solver. - the fit_CF_params file contains methods to perform the fitting of the actual CF parameters from a converged projected, local density matrix. - The NdCo5 folder contains the necessary files to perform such a calculation on a particular rare-earth oxide. - The README file in the examples folder contains guidelines on how to perform such a calculation in practice
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A package for calculating crystal field parameters in correlated materials
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