WARNING: gf_struct should be a list of pairs '(str,int)' containing the block-name and its linear size and not a list of pairs '(str,[str or int,...])'. Converting...

[quantumable]

Hello All,

I launched the dmft calculation nio exemple with the new version and I want to know if this warning is important?

WARNING: gf_struct should be a list of pairs '(str,int)' containing the block-name and its linear size and not a list of pairs '(str,[str or int,...])'. Converting...

best

[hschnait]

In short no - the form of the gf_struct object has been changed in 3.1.x but is converted automatically (thus the Converting... in your warning message).

However, I'm wondering if are you using the latest dft_tools/3.1.0 (released yesterday)?
We've updated the form of the SK.gf_struct_solver_list object there as well, so no warning should be visible?

[quantumable]

yes this triqs I recompile it yesterday.
And despite the warning, the calculation goes to the end and I hope this does not impact the results.
Nio tutorial script still valid?

note:

we should change

# print densities
   for sig,gf in S.G_iw:
       mpi.report("Orbital %s density: %.6f"%(sig,dm[sig][0,0]))
   mpi.report('Total charge of Gloc : %.6f'%S.G_iw.total_density())

to

  for sig,gf in S.G_iw:
      mpi.report("Orbital %s density: %.6f"%(sig,dm[sig][0,0].real))
  mpi.report('Total charge of Gloc : %.6f'%S.G_iw.total_density().real)
 

[the-hampel]

Hi,
can you please show the output of the following python snippet:

from triqs_dft_tools import version

version.show_version()
version.show_git_hash()

I suspect that your dft_tools version is not yet the latest one? Because I definitely tested the nio.py example and is does not give this warning anymore.

[quantumable]

>>> from triqs_dft_tools import version
Warning: could not identify MPI environment!
Starting serial run at: 2022-03-10 18:03:23.323162
>>> version.show_version()

You are using triqs_dft_tools version 3.1.0

>>> version.show_git_hash()

You are using triqs_dft_tools git hash 5f957c7518dffc3a122396fee5aaddc2b007c50f based on triqs git hash e24f9c8d38b4fea199a17cd240213803be81d629

[the-hampel]

yes indeed this version is not the latest version. You must have pulled the git repo just a few hours before we made the changes. Please pull the latest version via git pull in the src directory and try again.

[quantumable]

yes indeed there is no longer the warning when installing yesterday's version.