From 9a512320d24b69b7130caae3cfbf0caad7854fe0 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Tue, 1 Mar 2022 16:59:27 -0500 Subject: [PATCH] update changelog for 3.1.x --- doc/ChangeLog.md | 44 ++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 42 insertions(+), 2 deletions(-) diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index ee573583..2784b12c 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -4,8 +4,48 @@ ## Version 3.1.0 -DFTTools Version 3.1.0 is a major release that -release for TRIQS version 3.1.0. +DFTTools Version 3.1.0 is a release that +* is compatible with TRIQS 3.1.x +* includes a major update for the Wannier90 converter (see below for details) +* updates sumk_dft to allow for charge self-consistent DFT+DMFT calculations with Quantum Espresso (dm_type = 'qe') +* adds a indmftpr helper script to prepare the case.indmftpr file for the dmftproj program +* uses the latest [app4triqs/3.1.x](https://github.com/TRIQS/app4triqs) skeleton + +### Wannier90 Converter +* allow for charge self-consistent DFT+DMFT calculations +* spin-orbit coupling implemented +* option to add a local spin-orbit term to t2g local Hamiltonian (for now just for a single impurity. Fixed in next version) +* additional choices and added checks for different bases (rot_mat): hloc_diag, wannier (already implemented previously), none +* code restructured, more tests +* MPI speedup of the Fourier transform +* added new test in w90_convert.py for rot_mat_type='hloc_diag' +* 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. + +### Documentation +* change to read the docs sphinx theme +* clean up various doc files +* use autosummary to build reference documentation +* update Vasp tutorials +* update Wannier90 documentation to reflect new features + +### Cmake +* require triqs3.1+ in debian package dependencies +* bump required TRIQS Version to 3.1 + +### Other changes +* bugfix for analyse_block_structure in sumk_dft +* bugfix in blockstructure module for the case of #corr_shells != #ineq_shells +* fix float comparison tolerances and few minor things in tests +* Vasp Converter: fixed normalization of kwghts to allow symmetries +* bugfix in Elk converter when creating the symmetry matrices of low symmetry systems with multiple equivalent atoms +* vectorize various loops in dfttools +* fix various from_L_G_R calls that require now data layed out in C-order +* use nda over TRIQS_RUNTIME_ERROR in dos_tetra3d +* changed fermi weights from np array complex to float in accordance with h5 structure +* expose parameter max_loops in sum_k.calc_mu dichotomy + +Thanks to all commit-contributors (in alphabetical order): Sophie Beck, Alexander Hampel, Alyn James, Jonathan Karp, Harry LaBollita, Max Merkel, H. L. Nourse, Hermann Schnait, Nils Wentzell, @70akaline ## Version 3.0.0