diff --git a/CHANGELOG.md b/CHANGELOG.md index ffbcd36cc1517cf7d28c9ceda9d51e0b5df29358..dfb025c7765dcf054d2e79d83daa5a3e12004a25 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -22,6 +22,7 @@ ### Added - None + ### Changed - None @@ -36,6 +37,48 @@ ---- +## v3.6 (2022-07-25) + +### Added +- List of new run options: + * `write_npy` (write files in npy format) + * `gflle_to_npy` (write gflle file to npy instead of to gflle file) + * `decouple_spin_cheby` (decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only) + * `force_BZ_symm` (force the use of BZ symmetries for k-integration even with SOC) + * `calc_onsite_only` (calculate not the full Green function for the density but take the onsite part alone) + * `set_gmat_to_zero` (set GMAT=0 in evaluation of density) + * `use_gmat_unity` (set the structural GF to the unity matrix for test purposes) + * `write_double_precision` (write out kkrflex files in double precision) + * `use_cheby_quadprec` (use quadruple precision in Chebychev solver for irregular solution) + * `soc_no_spinflip` (set spin-flip components of the SOC Hamiltonian to zero) + * `use_rllsll` (switch to previous approach to compute wavefunctions in Chebyshev solver) +- integrate NPY-for-Fortran for .npy file writeout (https://github.com/MRedies/NPY-for-Fortran) +- godfrin inversion mode and block-partitioning utility (d2212b65f68848319aae6066a86f18c450b4b977) +- Constraining and non-collinear external fields and torques +- Add `angles_cutoff` parameter (threshold for the magnitude of the spin moment below which the angles stop being updated in linear mixing) +- Allow to read `npan_logfac` from `config.cfg` input file of KKRimp (default was hard-coded value of 2, now changed to better default value) +- Test options for KKRimp + * `read_double_precision` test option for KKRimp (see corresponding writeout option of KKRhost) + * `calc_onsite_only` test option for KKRimp +- Run KKRnano reg tests +- KKRnano tfqmr solver with GPU support +- added Empty sphere program + +### Changed +- renamed `decouple_spins_cheby` -> `decouple_spin_cheby` (could lead to mis-reading with `INS` keyword) +- Improved version of Chebychev solver +- lambda_xc atom dependent +- renamed some module names for KKRimp code (e.g. `mod_etotb1` -> `mod_etotb1_kkrimp`) to facilitate simultaneous compilation of KKRhost and KKRimp +- Allow to control number of shapefunction radial points with `NPOI` input parameter (default is old value of 125) +- allow Voronoi to optimize positions of `NVAC` vacuum positions +- use python3 instead of 2.7 for CI tests + +### Fixed +- Bugfix orbital moment collection at the end of the iteration +- various minor fixes + +---- + ## v3.5 (2021-01-18) Some improvements and bugfixes to use with AiiDA-KKR plugin.