mirror of https://github.com/triqs/dft_tools
52 lines
2.0 KiB
Python
52 lines
2.0 KiB
Python
################################################################################
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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 numpy import *
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from pytriqs.utility.comparison_tests import *
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from pytriqs.utility.h5diff import h5diff
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beta = 40
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Converter = Wien2kConverter(filename='SrVO3', repacking=True)
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Converter.convert_dft_input()
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Converter.convert_transport_input()
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SK = SumkDFTTools(hdf_file='SrVO3.h5', use_dft_blocks=True)
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with HDFArchive('SrVO3_Sigma.h5', 'a') as ar:
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Sigma = ar['dmft_transp_input']['Sigma_w']
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SK.set_Sigma([Sigma])
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SK.chemical_potential = ar['dmft_transp_input']['chemical_potential']
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SK.dc_imp = ar['dmft_transp_input']['dc_imp']
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SK.transport_distribution(directions=['xx'], broadening=0.0, energy_window=[-0.3,0.3], Om_mesh=[0.00, 0.02] , beta=beta, with_Sigma=True)
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#SK.save(['Gamma_w','Om_meshr','omega','directions'])
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#SK.load(['Gamma_w','Om_meshr','omega','directions'])
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SK.conductivity_and_seebeck(beta=beta)
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SK.hdf_file = 'srvo3_transp.out.h5'
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SK.save(['seebeck','optic_cond','kappa'])
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if mpi.is_master_node():
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h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5")
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