v3.8.5

What's Changed

Feature

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

Fix

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

Refactor

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

Doc

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

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