v3.8.5

What's Changed

Feature

• Feature: GGA XC kernel for LR-TDDFT at nspin=2 by @maki49 in #5712
• Feature: DFT+U for noncollinear spin calculation with PW base by @dyzheng in #5703
• Add support for INPUT deepks_v_delta>0 in multi-k points DeePKS calculations. by @ErjieWu in #5700

Fix

• Fix: init_mixing before beforescf by @WHUweiqingzhou in #5683
• Fix the overwriting between xc kernel components by @maki49 in #5654
• Fix: initialize values in module_relax/relax_new by @dyzheng in #5696
• Fixed the bug of wannier90 interface by @jingan-181 in #5719
• Fix: add check for smearing_method by @Qianruipku in #5718
• Fix: Fix the Ewald force and stress when atom number of some elements are zero. by @sunliang98 in #5721

Refactor

• Refactor: replaced the original atomlink data structure with the Standard Template Library by @goodchong in #5642
• Refactor:Remove GloblaC::ucell in module_hsolver by @A-006 in #5657
• Refactor: remove GlobalC::Grid_D in hamilt_lcao by @YuLiu98 in #5664
• Refactor:Remove GlobalC::ucell in module_relax by @A-006 in #5668
• Refactor:Remove GlobalC::ucell in module_pwdft by @A-006 in #5658
• Refactor:Remove GlobalC::ucell in module_io by @A-006 in #5677
• Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. by @ErjieWu in #5682
• Refactor: Remove the functions about pseudopotential from Unitcell. by @sunliang98 in #5673
• Update bfgs.cpp by @mohanchen in #5656
• refactor: move parallel_2d to module_base by @pxlxingliang in #5625
• Refactor: Remove cal_nelec and cal_nbands from unitcell.cpp. by @sunliang98 in #5694
• Refacor: change the order of k-point parallel and band parallel. by @Qianruipku in #5692
• Refactor: remove spin_now in Gint_k by @maki49 in #5689
• Refactor:Remove GlobalC::ucell in module_lr,module_psi by @A-006 in #5691
• update exx code format by @linpeize in #5701
• Refactor: add smooth threshold support for david method by @haozhihan in #5697
• rename Conv_Coulomb_Pot_K::Ccp_Type by @linpeize in #5702
• Refactor: add smooth threshold support for bpcg method by @haozhihan in #5709
• Refactor:remove GlobalC::ucell in module_ri by @A-006 in #5698
• Refactor: add smooth threshold support for cg method by @haozhihan in #5713
• Refactor: Combine gamma-only and multi-k versions of some functions in DeePKS. by @ErjieWu in #5717
• Refactor: remove GlobalC::GridD by @YuLiu98 in #5720

Doc

• Update Wannier90 interface document. by @jingan-181 in #5714
• Docs: Gitee repo info and toolchain info update by @QuantumMisaka in #5666

Full Changelog: v3.8.4...v3.8.5