From 8d818286526a22693c3d1b575f7b94123594eb63 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Fri, 1 Sep 2023 09:44:08 +0200 Subject: [PATCH] [doc] Add 3.2.0 changelog --- doc/ChangeLog.md | 88 ++++++++++++++++++++++++++++++++++++++++++++---- 1 file changed, 81 insertions(+), 7 deletions(-) diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index d07460f3..6276d318 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -2,17 +2,91 @@ # 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