mirror of
https://github.com/triqs/dft_tools
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42 lines
1.5 KiB
Python
42 lines
1.5 KiB
Python
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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"""
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SOC SrVO3 tests: one correlated site and uncorrelated orbitals, one impurity
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"""
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from triqs_dft_tools.converters import Wannier90Converter
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from triqs.utility import h5diff
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from triqs.utility import mpi
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subfolder = 'w90_convert/'
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# bloch_basis False
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seedname = subfolder+'SrVO3_soc'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'.out.h5',
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rot_mat_type='wannier', bloch_basis=False,
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reorder_orbital_and_spin_vasp5=True)
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'.out.h5', seedname+'.ref.h5')
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