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Hermann Schnait 2022-03-09 12:23:54 +01:00
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@ -22,6 +22,13 @@ DFTTools Version 3.1.0 is a release that
* update documentation of W90 Converter
* bugfix: This fix makes the function find_rot_mat() safer to use in case there are errors in finding the correct mapping. The converter will now abort if the agreement in mapping is below a user-definable threshold.
### Change in gf_struct
* In line with TRIQS 3.1.x, the form of the Green's function's structure (`gf_struct`) has been modified
* Instead of `gf_struct = [("up", [0, 1]), ("down", [0, 1])]`, the new convention uses `gf_struct = [("up", 2), ("down", 2)]`
* This modifies the form of `gf_struct_solver` (and `sumk`) in `block_structure` and `SumkDFT` as well.
* Backwards-compatibility with old, stored `block_structure` objects is given, however a warning is issued.
* A helper-function `block_structure.gf_struct_flatten(...)` is provided to manually bring `gf_struct`s to the new form.
### Documentation
* change to read the docs sphinx theme
* clean up various doc files