TRIQS / triqs

a Toolbox for Research on Interacting Quantum Systems
https://triqs.github.io
GNU General Public License v3.0
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U_matrix supports wannier90 basis #860

Closed harrisonlabollita closed 1 year ago

harrisonlabollita commented 1 year ago

The functions that transform the Umatrix: spherical_to_cubic, t2g_submatrix, and eg_submatrix now support convention = "wannier90", where the d-shell is ordered as ("z^2", "xz", "yz", "x^2-y^2", "xy").

harrisonlabollita commented 1 year ago

Conventions have been explicitly named for the construction of the U_matrix that correspond to popular DFT codes. The previous default convention '' (an empty string) has been renamed to triqs to avoid any ambiguity.

the-hampel commented 1 year ago

Okay now everything looks good. Maybe @Wentzell can have a quick look, thank you.

Wentzell commented 1 year ago

Thank you @harrisonlabollita for these improvements!