Closed harrisonlabollita closed 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.
Okay now everything looks good. Maybe @Wentzell can have a quick look, thank you.
Thank you @harrisonlabollita for these improvements!
The functions that transform the Umatrix:
spherical_to_cubic
,t2g_submatrix
, andeg_submatrix
now supportconvention = "wannier90"
, where the d-shell is ordered as ("z^2", "xz", "yz", "x^2-y^2", "xy").