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Commit 1b9d82bf authored by Philipp Rüssmann's avatar Philipp Rüssmann
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Update Changelog and version numbers

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### Added
- None
### Changed
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## 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.
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