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https://github.com/triqs/dft_tools
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34 lines
1.3 KiB
Python
34 lines
1.3 KiB
Python
from triqs_dft_tools.sumk_dft_tools import *
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from triqs.utility.h5diff import h5diff
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from h5 import HDFArchive
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with HDFArchive('SrVO3_Sigma.h5', 'r') as ar:
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Sigma = ar['dmft_transp_input']['Sigma_w']
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chemical_potential = ar['dmft_transp_input']['chemical_potential']
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dc_imp = ar['dmft_transp_input']['dc_imp']
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SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True, mesh = Sigma.mesh)
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SK.chemical_potential = chemical_potential
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SK.dc_imp = dc_imp
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SK.set_Sigma([Sigma])
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dos_wannier = SK.density_of_states(broadening=0.01, with_Sigma=True, with_dc=True, proj_type='wann', save_to_file=False)
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dos_parproj = SK.density_of_states(broadening=0.01, with_Sigma=True, with_dc=True, proj_type='wien2k', save_to_file=False)
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[spaghetti, pAkw, pAkw_orb] = SK.spaghettis(broadening=0.01, plot_shift=0.0, plot_range=(-1,1), shell_list=None, save_to_file=False)
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if mpi.is_master_node():
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# with HDFArchive('srvo3_spectral.ref.h5', 'a') as ar:
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# ar['dos_wannier'] = dos_wannier
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# ar['dos_parproj'] = dos_parproj
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# ar['spaghetti'] = spaghetti
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with HDFArchive('srvo3_spectral.out.h5', 'a') as ar:
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ar['dos_wannier'] = dos_wannier
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ar['dos_parproj'] = dos_parproj
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ar['spaghetti'] = spaghetti
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h5diff('srvo3_spectral.out.h5', 'srvo3_spectral.ref.h5')
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