From 213016ee1c099b35b922d9bbf5f881d98eb09e33 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Fri, 15 Apr 2022 10:31:14 -0400 Subject: [PATCH] fix transport test, allow for parallel execution of tests --- python/triqs_dft_tools/sumk_dft_tools.py | 4 ++-- test/python/SrVO3_Sigma_transport.h5 | Bin 0 -> 318032 bytes test/python/srvo3_transp.py | 7 ++++--- 3 files changed, 6 insertions(+), 5 deletions(-) create mode 100644 test/python/SrVO3_Sigma_transport.h5 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 0000000000000000000000000000000000000000..616aafcc0f68106cc27d9937940efbd5992cdfd3 GIT binary patch literal 318032 zcmeEP2V7IT_rC=d+^A2*@zc6-S6n!A-MCRvae@QEfmQ{@jT?8J;CkZ5fq)Zd>c))& 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@@ 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")