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[doc] Add 3.2.0 changelog

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Alexander Hampel 2023-09-01 09:44:08 +02:00
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# Changelog
## unstable
## Version 3.2.0
* updated github work flow to match triqs unstable requisites
* sumk_dft_tools.py rewritten to have single routines to calculate DOS, spaghettis and (Elk specific for now) spectral contours
* occupied DOS can be calculated (sumk_dft_tools.occupations() is needed to be calculated first)
* analysis.rst and conv_elk.rst updated to improve routine descriptions and includes example figures
* updated Elk tests and rewritten test scripts (.h5 files remain unchanged)
* New converter routines to read in Elk data for sumk_dft_tools.spectral_contours() (Elk k-mesh generator and checker needs to be optimized as it's currently slow). commented out Elk "bandcharacter" conversion from Elk converter and Elk DFT+DMFT PDOS code which used it (this method needs to be checked)
DFTTools Version 3.2.0 is a release that
* is compatible with TRIQS 3.2.x
* introduces a coherent mesh of the SumK object passed on init used throughout all member functions (see below for details)
* unifies post-processing routines in `sumk_dft_tools` for all DFT codes to calculate DOS and spectral functions
* adds support for non-collinear projectors when using Vasp 6
* adds transport / optics calculation support with Elk
* introduces a new `dft_input` variable `dft_code` that identifies automatically the used dft code
* adds transport / optics calculation with wannier90 using WannierBerri
* moves all optics and transport related functions to a new module `sumk_dft_transport.py`
* new chemical potential finder (fully backward combatible), that supports besides bisection also gradient finders
* new double counting routines, moved to a separate function, improving spin-dependent formulas
* improve performance of all routines performing k-sums. `extract_G_loc` is up to 5 times faster now
We thank all contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Alyn James, Harrison LaBollita, Dario Fiore Mosca, Oleg Peil, Nils Wentzell
Find below an itemized list of changes in this release.
### General
* general fixes to match new triqs 3.2 release
* SumK requires now to pass a mesh on init to clarify the mesh on which it operates
* rename / unify name of `sumk.Sigma_imp_iw` and `sumk.Sigma_imp_w` -> `sumk.Sigma_imp`
* remove `iw_or_w` arguments
* `sumk_dft_tools.py` rewritten to have single routines to calculate DOS (`dos_wannier_basis` renamed to `density_of_states`), spaghettis and (Elk specific for now) spectral contours
* occupied DOS can be calculated (`sumk_dft_tools.occupations()` is needed to be calculated first)
* analysis.rst and conv_elk.rst updated to improve routine descriptions and includes example figures
* remove any transport from `sumk_dft_tools.py` and move to `sumk_dft_transport`
* outsource `calc_DC_from_density` into util.py and cleanup
* Added new way to compute double counting. This is moved to a separate function and the old method is kept to modify in-place the double counting and keep compatibility. A legacy interface was kept for the old method (using integers to denote DC type). The new convention follow the notation introduced here (http://dx.doi.org/10.1038/s41598-018-27731-4)
* Added tests for DC calculation to compare with old implementation
* Added 2 new methods to find chemical potential, refactored DC calculation with stateless function while keeping legacy code
* In magnetic calculations, the dichotomy adjustment is struggling to find the mu (maxes out iterations). Added new methods to find the dft mu: newton (fastest but can fail) and brent (more stable)
* fix: fix f2py command for numpy ver >1.22
* fix: np.int / np.float / np. complex are deprecated (np v1.20) / removed (np v1.24)
* Fixed DC formulas with SOC (#227)
* Fixes issue with projected A(k,w) (#225)
* fix obsolote iw_or_w param in calc_mu
* improve performance of extract Gloc by factor 5! huge cleanup
* edit SumKDFT class to take gf mesh at initialization and force Sigma to have that mesh
* update mpi.all_reduce calls 52bccac
* issue #216 correctly use beta when calling density on MeshReFreq
### Elk
* Elk Transport code and subsequent updates (#229)
* elk-interface bug fixes (#228)
* updated Elk tests and rewritten test scripts (.h5 files remain unchanged)
* New converter routines to read in Elk data for sumk_dft_tools.spectral_contours() (Elk k-mesh generator and checker needs to be optimized as it's currently slow). commented out Elk "bandcharacter" conversion from Elk converter and Elk DFT+DMFT PDOS code which used it (this method needs to be checked)
### Vasp
* change normion default to False
* change Vasp NiO tutorial scripts to reflect changes to sumk
* fix deprecated safeconfigparser
* fixes a bug in the Vasp charge self-consistent update step
* adjust NiO reference h5-file
* add test of NiO with two correlated shells
* fix tests of LuNiO3 and SrVO3 after changes
* fix mapping from shell/ions to corr-shells in converter
### w90 + QE
* feat: optical prop with Wannier90 and WannierBerri, see documentation for details
* fix bug for Gamma only mode
* w90 conv more generous matching to find fermi
* Updated W90 converter: bug fixes for SOC, code restructured, more tests for `add_lambda` and `bloch_basis`
* BUGFIX: changed character in QE output for reading occupations with
* Split wannier90 tests up
* Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5
### clean
* remove Gf indices and remove calc_dc_for_density (unused)
## Version 3.1.1
DFTTools Version 3.1.1 is a patch release that contains a few bug fixes.
In particular, we resolve incompatibility with recent numpy versions.
We thank all contributors: Alexander Hampel, Harry LaBollita
Find below an itemized list of changes in this release.
### General
* fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24)
* Fixes issue with projected A(k,w) (#225)
## Version 3.1.0