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https://github.com/triqs/dft_tools
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40 lines
1.4 KiB
Python
40 lines
1.4 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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from pytriqs.archive import *
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from triqs_dft_tools.sumk_dft_tools import SumkDFTTools
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import pytriqs.utility.mpi as mpi
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from pytriqs.utility.comparison_tests import *
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from pytriqs.utility.h5diff import h5diff
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SK = SumkDFTTools(hdf_file = 'SrVO3.h5')
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dm = SK.density_matrix(method = 'using_gf', beta = 40)
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dm_pc = SK.partial_charges(beta=40,with_Sigma=False,with_dc=False)
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with HDFArchive('sumkdft_basic.out.h5','w') as ar:
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ar['dm'] = dm
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ar['dm_pc'] = dm_pc
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if mpi.is_master_node():
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h5diff('sumkdft_basic.out.h5','sumkdft_basic.ref.h5')
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