v3.9.0.24

What's Changed

Feature

• [Feature] Update LAPACK solver by @Critsium-xy in #6870
• Feature: Introduce ML_Base class and add ML_EXX support by @sunliang98 in #6884
• Feature: add Hessian operator <\phi|\nabla_x\nabla_y|\phi> by @dyzheng in #6888
• Support using hybrid functionals for RT-TDDFT calculations. by @ESROAMER in #6886
• Feature&Doc: support fix_axes and fix_ibrav for relax_new=false and optimized doc by @dyzheng in #6858
• Feature: support ELF with non-collinear spin (nspin = 4) by @dyzheng in #6912

Fix

• Fix: change uplo to U for lapack_hegvd to be consistent with former routine by @Cstandardlib in #6868
• [Fix]Update source files for NEP installation script by @ZhouXY-PKU in #6871
• Fix: eliminate compile warning of iteration index(int) undefined behavior by @Cstandardlib in #6874
• Fix: cusolverMP BLACS grid mapping order causing errors by @dzzz2001 in #6885
• Fix a readin bug, add pchg test in integrate tests, update some examples by @mohanchen in #6878
• Fix: enhance several warning messages by @sunliang98 in #6908
• Fix dependency cycles by @mohanchen in #6902
• Fix: Minor fixes for EXX PW by @Flying-dragon-boxing in #6877
• Fix: Hefei-NAMD interface of file syns_nao.csr and parameter cal_syns by @dyzheng in #6910
• Fix: Robust handling of bandgap boundary conditions in ElecState and add unit tests by @A-006 in #6917
• Fix some initialization problems by @mohanchen in #6921
• Fix: useless output with EXX and symmetry on by @dyzheng in #6934

Refactor

• [Refactor] Update init_wfc message to be user-friendly by @Cstandardlib in #6876
• Refactor: save memory for kinetic and overlap force and stress by @dyzheng in #6881
• Refactor: Delete additional wavefunction initialization in lcao_others by @AsTonyshment in #6887
• Refactor/device check migration by @mohanchen in #6895
• Migrate exx_info by @mohanchen in #6896
• Try to delete global.h, the use of which is harmful for the whole package by @mohanchen in #6898
• refactor(gint): remove obsolete temp_gint directory by @dzzz2001 in #6899
• Refactor&Doc: simplify read_atoms.cpp and update stru.md doc by @dyzheng in #6903
• Reorganize the pw module source files by @mohanchen in #6913
• Refactor: Replace goto with while loop in occupy.cpp by @Cstandardlib in #6919
• Refactor: rename to delete new from names of operators in source_lcao by @dyzheng in #6920
• Refactor Parallel_Reduce: Replace manual gather-reduce with MPI_Allreduce by @A-006 in #6922
• Refactor Parallel_Reduce and optimize reduction operations by @A-006 in #6925
• Refactor: Refine ELF Output for Noncollinear Spin (nspin=4) by @sunliang98 in #6914
• Refactor: Skips unnecessary ACE operator updates during the final convergence step by @Flying-dragon-boxing in #6938
• Reorganize the source_psi and source_io directories by @mohanchen in #6923

Test

• Test: Add GPU tests for dav_subspace by @Cstandardlib in #6869
• [Tests]Fix md_nsteps in 04_FF (50DP&101NEP) by @ZhouXY-PKU in #6872
• [Tests] Update PEXSI download link in Dockerfile.intel to use a more robust GitHub source by @ZhouXY-PKU in #6894

Others

• ci: use OIDC for codecov-action by @njzjz-bot in #6891
• Some small updates, including timer, and eliminate clean function in esolver by @mohanchen in #6892
• Docs: Fix doc and warning for init_chg, nspin=1 by @Cstandardlib in #6929

Full Changelog: v3.9.0.23...v3.9.0.24