from triqs_dft_tools.sumk_dft_tools import * from triqs.utility.h5diff import h5diff from h5 import HDFArchive beta = 40 SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True) if mpi.is_master_node(): with HDFArchive('SrVO3_Sigma.h5', 'a') as ar: Sigma = ar['dmft_transp_input']['Sigma_w'] SK.chemical_potential = ar['dmft_transp_input']['chemical_potential'] SK.dc_imp = ar['dmft_transp_input']['dc_imp'] Sigma = mpi.bcast(Sigma) SK.chemical_potential = mpi.bcast(SK.chemical_potential) SK.dc_imp = mpi.bcast(SK.dc_imp) SK.set_Sigma([Sigma]) dos_wannier = SK.dos_wannier_basis(broadening=0.01, with_Sigma=True, with_dc=True, save_to_file=False) dos_parproj = SK.dos_parproj_basis(broadening=0.01, with_Sigma=True, with_dc=True, save_to_file=False) spaghetti = SK.spaghettis(broadening=0.01, plot_shift=0.0, plot_range=(-1,1), ishell=None, save_to_file=False) if mpi.is_master_node(): # with HDFArchive('srvo3_spectral.ref.h5', 'a') as ar: # ar['dos_wannier'] = dos_wannier # ar['dos_parproj'] = dos_parproj # ar['spaghetti'] = spaghetti with HDFArchive('srvo3_spectral.out.h5', 'a') as ar: ar['dos_wannier'] = dos_wannier ar['dos_parproj'] = dos_parproj ar['spaghetti'] = spaghetti h5diff('srvo3_spectral.out.h5', 'srvo3_spectral.ref.h5')