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https://github.com/triqs/dft_tools
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fix transport test, allow for parallel execution of tests
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@ -862,7 +862,7 @@ class SumkDFTTools(SumkDFT):
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if ishell is not None:
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gf_struct_parproj = [
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(sp, self.shells[ishell]['dim']) for sp in spn]
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G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp_w[0].mesh))
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G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp[0].mesh))
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for block, block_dim in gf_struct_parproj], make_copies=False)
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G_loc.zero()
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@ -1207,7 +1207,7 @@ class SumkDFTTools(SumkDFT):
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spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
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glist = lambda: [GfReFreq(target_shape=(block_dim, block_dim), window=(self.omega[
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0], self.omega[-1]), n_points=n_om) for block, block_dim in self.gf_struct_sumk[icrsh]]
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self.Sigma_imp_w[icrsh] = BlockGf(
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self.Sigma_imp[icrsh] = BlockGf(
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name_list=spn, block_list=glist(), make_copies=False)
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for i, g in self.Sigma_imp[icrsh]:
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for iL in g.indices[0]:
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BIN
test/python/SrVO3_Sigma_transport.h5
Normal file
BIN
test/python/SrVO3_Sigma_transport.h5
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Binary file not shown.
@ -20,11 +20,12 @@
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################################################################################
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from numpy import *
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from h5 import HDFArchive
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from triqs_dft_tools.converters.wien2k 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 triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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from triqs.utility.h5diff import h5diff
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beta = 40
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@ -32,7 +33,7 @@ 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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with HDFArchive('SrVO3_Sigma.h5', 'a') as ar:
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with HDFArchive('SrVO3_Sigma_transport.h5', 'a') as ar:
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Sigma = ar['dmft_transp_input']['Sigma_w']
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SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma.mesh, use_dft_blocks=True)
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SK.set_Sigma([Sigma])
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@ -47,4 +48,4 @@ 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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h5diff("srvo3_transp.out.h5","srvo3_transp.ref.h5")
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