spin polarized calculation with DFPT workflow

[nscolonna]

Implement the DFPT workflow to deal with spin-polarized calculations

[pep8speaks]

Hello @nscolonna! Thanks for updating this PR.

• In the file src/koopmans/workflows/_koopmans_dfpt.py:

Line 97:121: E501 line too long (124 > 120 characters)
Line 261:121: E501 line too long (127 > 120 characters)
Line 263:121: E501 line too long (126 > 120 characters)
Line 276:121: E501 line too long (133 > 120 characters)
Line 277:121: E501 line too long (133 > 120 characters)

Comment last updated at 2024-11-22 13:34:47 UTC

[nscolonna]

This is just for me to remind: The up and down calculations needs to write on different folders. This is not the case now.

• This is relevant if one wants to do further postprocessing. By running the spin_2 calculation after the spin_1 one, the outdir will be overwrite and the output of spin_1 calculation will be lost.
• This is also an issue if one wants to perform, say, a Hamiltonian calculation for the spin_1 channel, after having finished the workflow -i.e. after having performend the spin_2 calculation. The orbital densities read from file will be the one of the spin_2 channel (unless one re-do also the initialization step), leading to inconsistent results.
  Actually this last one is a kcw.x issue rather than a koopmans one. I think one should include the information about the spin_channel at the interface step (w2kcw) when writing temporary file to the outdir. And use this at ham step when reading from the outdir