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https://github.com/triqs/dft_tools
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fixed test
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parent
20dd44bde1
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4b0e539395
@ -18,15 +18,15 @@ Converter.hdf_file = 'elk_bc_convert.out.h5'
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Converter.convert_dft_input()
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Converter.dft_band_characters()
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#SK = SumkDFTTools(hdf_file='elk_bc_convert.out.h5', use_dft_blocks=True)
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#SK.occupations(with_Sigma=False, with_dc=False)
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SK = SumkDFTTools(hdf_file='elk_bc_convert.out.h5', use_dft_blocks=True)
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SK.occupations(with_Sigma=False, with_dc=False)
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omin = -1.0
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omax = 1.0
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oN = 3
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mesh = MeshReFreq(omin,omax,oN)
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dos_elk = SK.density_of_states(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, proj_type='elk', save_to_file=False)
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#dos_occ_elk = SK.density_of_states(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, proj_type='elk', dosocc=True, save_to_file=False)
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dos_occ_elk = SK.density_of_states(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, proj_type='elk', dosocc=True, save_to_file=False)
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if mpi.is_master_node():
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@ -36,7 +36,7 @@ if mpi.is_master_node():
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# ar['dos_mesh'] = [omin,omax,oN]
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with HDFArchive('elk_bc_convert.out.h5', 'a') as ar:
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ar['dos_elk'] = dos_elk
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# ar['dos_occ_elk'] = dos_occ_elk
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ar['dos_occ_elk'] = dos_occ_elk
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ar['dos_mesh'] = [omin,omax,oN]
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if mpi.is_master_node():
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