################################################################################ # # TRIQS: a Toolbox for Research in Interacting Quantum Systems # # Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola # # TRIQS is free software: you can redistribute it and/or modify it under the # terms of the GNU General Public License as published by the Free Software # Foundation, either version 3 of the License, or (at your option) any later # version. # # TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY # WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # details. # # You should have received a copy of the GNU General Public License along with # TRIQS. If not, see . # ################################################################################ from h5 import * from triqs.gf import * from triqs.gf.tools import * from triqs_dft_tools.sumk_dft_tools import * from triqs.utility.comparison_tests import * import numpy as np # Read self energy from hdf file ar = HDFArchive('SrVO3_Sigma.h5','r') Sigma_hdf = ar['dmft_transp_input']['Sigma_w'] # Save self energy to txt files for name, s in Sigma_hdf: mesh = np.array([p for p in s.mesh]).reshape(-1,1).real re_data = s.data.real.reshape((s.data.shape[0],-1)) im_data = s.data.imag.reshape((s.data.shape[0],-1)) mesh_a_data = np.hstack((mesh,re_data,im_data)) np.savetxt('Sigma_' + name + '.dat', mesh_a_data) # Read self energy from txt files SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma_hdf.mesh, use_dft_blocks=True) # the order in the orig SrVO3 file is not assured, hence order it here a_list = sorted([a for a,al in SK.gf_struct_solver[0].items()]) g_list = [read_gf_from_txt([['Sigma_' + a + '.dat']], a) for a in a_list] Sigma_txt = BlockGf(name_list = a_list, block_list = g_list, make_copies=False) SK.set_Sigma([Sigma_txt]) SK.hdf_file = 'sigma_from_file.out.h5' SK.save(['Sigma_imp']) assert_block_gfs_are_close(Sigma_txt, Sigma_hdf)