new features for interactions and block structures

TRIQS / solid_dmft

solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.

https://triqs.github.io/solid_dmft/

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new features for interactions and block structures #27

Closed the-hampel closed 2 years ago

the-hampel commented 2 years ago

enforce PEP standards in interaction_hamiltonian.py
allow different interaction Hamiltonians per impurity
add new interaction of format U/2 * (Ntot^2 - Ntot)
add pick solver struct option to pick specific blocks to be treated in the impurity solver

the-hampel commented 2 years ago

Hi Max, I did the requested changes and tested them. I had to fix one problem in #babd79d to fix how the number of orbitals is determined. This was failing when pick_gf_struct_solver is used to reduce the size of the impurity space. Please check if that makes sense to you.

Also I am happy to discuss the location of the function get_n_orbitals. Just felt that calling something like solver.get_n_orbitals sound good. But we can rename and put it somewhere else. Any suggestions?

merkelm commented 2 years ago

Hi Alex, thanks for applying the changes. Looks good to me now! I'd also suggest that for now we leave the get_n_orbitals where it is because I don't have a better idea