mirror of
https://github.com/triqs/dft_tools
synced 2024-06-25 22:52:20 +02:00
34 lines
1.3 KiB
Python
34 lines
1.3 KiB
Python
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.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, 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')
|