dft_tools/test/python/srvo3_spectral.py

from triqs_dft_tools.sumk_dft_tools import *
from triqs.utility.h5diff import h5diff
from h5 import HDFArchive

with HDFArchive('SrVO3_Sigma.h5', 'r') as ar:
        Sigma = ar['dmft_transp_input']['Sigma_w']
        chemical_potential = ar['dmft_transp_input']['chemical_potential']
        dc_imp = ar['dmft_transp_input']['dc_imp']

SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True, mesh = Sigma.mesh)

SK.chemical_potential = chemical_potential
SK.dc_imp = 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)
dos_wannier = SK.density_of_states(broadening=0.01, with_Sigma=True, with_dc=True, proj_type='wann', save_to_file=False)
dos_parproj = SK.density_of_states(broadening=0.01, with_Sigma=True, with_dc=True, proj_type='wien2k', save_to_file=False)
#spaghetti = SK.spaghettis(broadening=0.01, plot_shift=0.0, plot_range=(-1,1), ishell=None, save_to_file=False)
[spaghetti, pAkw, pAkw_orb] = SK.spaghettis(broadening=0.01, plot_shift=0.0, plot_range=(-1,1), shell_list=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')