diff --git a/python/triqs_dft_tools/sumk_dft_tools.py b/python/triqs_dft_tools/sumk_dft_tools.py index 77f12738..9cf955f2 100644 --- a/python/triqs_dft_tools/sumk_dft_tools.py +++ b/python/triqs_dft_tools/sumk_dft_tools.py @@ -862,7 +862,7 @@ class SumkDFTTools(SumkDFT): if ishell is not None: gf_struct_parproj = [ (sp, self.shells[ishell]['dim']) for sp in spn] - G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp_w[0].mesh)) + G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp[0].mesh)) for block, block_dim in gf_struct_parproj], make_copies=False) G_loc.zero() @@ -1207,7 +1207,7 @@ class SumkDFTTools(SumkDFT): spn = self.spin_block_names[self.corr_shells[icrsh]['SO']] glist = lambda: [GfReFreq(target_shape=(block_dim, block_dim), window=(self.omega[ 0], self.omega[-1]), n_points=n_om) for block, block_dim in self.gf_struct_sumk[icrsh]] - self.Sigma_imp_w[icrsh] = BlockGf( + self.Sigma_imp[icrsh] = BlockGf( name_list=spn, block_list=glist(), make_copies=False) for i, g in self.Sigma_imp[icrsh]: for iL in g.indices[0]: diff --git a/test/python/SrVO3_Sigma_transport.h5 b/test/python/SrVO3_Sigma_transport.h5 new file mode 100644 index 00000000..616aafcc Binary files /dev/null and b/test/python/SrVO3_Sigma_transport.h5 differ diff --git a/test/python/srvo3_transp.py b/test/python/srvo3_transp.py index dcbf613b..04893c25 100644 --- a/test/python/srvo3_transp.py +++ b/test/python/srvo3_transp.py @@ -20,11 +20,12 @@ ################################################################################ from numpy import * +from h5 import HDFArchive from triqs_dft_tools.converters.wien2k import * from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.sumk_dft_tools import * from triqs.utility.comparison_tests import * -from triqs.utility.h5diff import h5diff +from triqs.utility.h5diff import h5diff beta = 40 @@ -32,7 +33,7 @@ Converter = Wien2kConverter(filename='SrVO3', repacking=True) Converter.convert_dft_input() Converter.convert_transport_input() -with HDFArchive('SrVO3_Sigma.h5', 'a') as ar: +with HDFArchive('SrVO3_Sigma_transport.h5', 'a') as ar: Sigma = ar['dmft_transp_input']['Sigma_w'] SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma.mesh, use_dft_blocks=True) SK.set_Sigma([Sigma]) @@ -47,4 +48,4 @@ SK.hdf_file = 'srvo3_transp.out.h5' SK.save(['seebeck','optic_cond','kappa']) if mpi.is_master_node(): - h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5") + h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5")