[6.0.0] - 2022-10-14
This release changes the internal handling of derivatives in Libxc.
Instead of the previous code where the same driver was used to
evaluate all derivatives (controlled by an if statement in the
innermost loop), in this version specialized versions of the Maple
kernels are generated for all targeted numbers of derivatives as well
as spin-polarized vs spin-unpolarized calculations. Moreover, array
access has been improved, resulting in significant speedups on GPUs.
Fixed
- LDA_C_KARASIEV and LDA_C_KARASIEV_MOD were implemented incorrectly (#382).
Added
- GGA functionals: XC_B97_3C, X_PBE_GAUSSIAN, C_PBE_GAUSSIAN, X_PBE_MOD, X_NCAPR
- HYB_GGA functionals: XC_B3P86_NWCHEM
- MGGA functionals: C_TPSS_GAUSSIAN, C_CC, C_CCALDA, X_VCML, XC_VCML_RVV10
- HYB_MGGA functionals: XC_BR3P86
- functions to extract BibTeX reference keys from functionals