What's Changed
Feature
- Feature: Allow directly compiling CUDA version on DCU harware by @Critsium-xy in #5727
- Feature: add smooth ethr for all iter methods by @haozhihan in #5732
- Feature: enable cal_force and cal_stress in nscf by @YuLiu98 in #5752
- Feature: LR-TDDFT absorption spectrum in velocity gauge by @maki49 in #5760
- update bfgs_trad method by @19hello in #5662
Fix
- Fix: update kinetic energy when all atoms are fixed by @YuLiu98 in #5729
- Fix: Segment Fault of PAW by @Qianruipku in #5738
- Fix: Segment fault in GPU-Davidson by @Qianruipku in #5763
- Fix stru by @dyzheng in #5772
- Fix: enable ecutrho/ecutwfc > 4 for ncpp by @YuLiu98 in #5765
Docs
- Docs: move doxygen to headers for DiagoDavid class and add some new by @Cstandardlib in #5736
- Docs: update the docs of
exx_ccp_rmesh_times
andexx_real_number
by @Chentao168 in #5758
Refactor
- Refactor: add const for Grid_Driver by @YuLiu98 in #5725
- Refactor: Change some functions in module_deepks into template. by @ErjieWu in #5731
- Refactor:remove GlobalC::ucell in module_elesctate by @A-006 in #5730
- Refactor: remove GlobalC::solvent_model by @YuLiu98 in #5735
- Refactor:Remove GlobalC::ucell by @A-006 in #5737
- Refactor: remove GlobalC::Pgrid by @Qianruipku in #5740
- Refactor: split pseudopot_cell_vl and pseudopot_cell_vnl by @YuLiu98 in #5743
- Refactor: refactor neighbour atom search but no change on algo by @goodchong in #5759
- Refactor: remove the Psi Constructors using
int* ngk_in
by @haozhihan in #5745 - Refactor: Replace
nlm_save
in DeePKS by HContainer objectphialpha
. by @ErjieWu in #5766
Full Changelog: v3.8.5...v3.9.0