Roadmap: New default algorithms for 17.0
In order to improve user experience, we should change the following default algorithms:
-
Exponential method should be Chebyshev instead of Taylor: much more stable (!2741) -
Eigensolver should be Chebyshev filtering, not CG (works much better, and on GPUs) (!2742 (merged)) -
LCAO should be LCAO Alternative (works on GPUs and is faster). (!2843 (closed)) -
Change mixing strategy for magnetic systems (!2820 (merged))
Less important but still to be changed:
-
ACE operator for hybrids/HF (!2738 (merged)) -
Rename LCAOAlternative (!2740 (merged)) -
Deactivate pseudopotential filtering for HGH (!2661 (merged)) -
Link EigensolverTolerance and ConvRelDens (!2799 (merged), !2844 (merged) ) -
Deactivate the Chebyshev oracle for spinors (!2830 (merged))
Change of behavior:
-
Remove default time-step (!2739 (merged)) -
Add fully relativistic pseudodojo PBE pseudo (and test)
Edited by Martin Lueders