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kkr
jukkr
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1b9d82bf
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1b9d82bf
authored
2 years ago
by
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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