mirror of
https://github.com/triqs/dft_tools
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56 lines
2.0 KiB
Python
56 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 h5 import *
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from triqs.gf import *
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from triqs.gf.tools import *
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from triqs_dft_tools.sumk_dft_tools import *
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from triqs.utility.comparison_tests import *
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import numpy as np
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# Read self energy from hdf file
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ar = HDFArchive('SrVO3_Sigma.h5','r')
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Sigma_hdf = ar['dmft_transp_input']['Sigma_w']
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# Save self energy to txt files
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for name, s in Sigma_hdf:
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mesh = np.array([p for p in s.mesh]).reshape(-1,1).real
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re_data = s.data.real.reshape((s.data.shape[0],-1))
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im_data = s.data.imag.reshape((s.data.shape[0],-1))
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mesh_a_data = np.hstack((mesh,re_data,im_data))
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np.savetxt('Sigma_' + name + '.dat', mesh_a_data)
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# Read self energy from txt files
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SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma_hdf.mesh, use_dft_blocks=True)
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# the order in the orig SrVO3 file is not assured, hence order it here
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a_list = sorted([a for a,al in SK.gf_struct_solver[0].items()])
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g_list = [read_gf_from_txt([['Sigma_' + a + '.dat']], a) for a in a_list]
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Sigma_txt = BlockGf(name_list = a_list, block_list = g_list, make_copies=False)
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SK.set_Sigma([Sigma_txt])
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SK.hdf_file = 'sigma_from_file.out.h5'
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SK.save(['Sigma_imp'])
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assert_block_gfs_are_close(Sigma_txt, Sigma_hdf)
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