Release v3.9.0.2 · deepmodeling/abacus-develop

What's Changed

Feature: support the default as the value of dft_functional when initialize vdw by @kirk0830 in #5949
Feature: Add HR output label for DeePKS. by @ErjieWu in #5968
Feature: Hybrid functionals for planewave basis by @Flying-dragon-boxing in #5940
Toolchain 202501 by @QuantumMisaka in #5980

Fix: Fix crash in RT-TDDFT current calculation with length gauge when using > 20 MPI processes by @AsTonyshment in #5959
Fix: Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf by @AsTonyshment in #5970
Fix wavefunction output logic of ks pw by @Cstandardlib in #5974
Fix: BPCG results not stable when using CUDA AWare MPI by @Qianruipku in #5976
Fix: One segmentation fault related to EXX PW by @Flying-dragon-boxing in #5993

Delete conv_esolver in esolver, and add 'conv_esolver' as a parameter in iter_finish, after_scf, and update_pot functions by @mohanchen in #5941
Refactor: before_scf of esolver_fp by @YuLiu98 in #5943
Refactor: remove useless head files by @Qianruipku in #5945
Refactor:Modify the output functions in elecstate. by @A-006 in #5954
Refactor: Remove GlobalV in DeePKS and simplify some functions. by @ErjieWu in #5952
Update after_scf in ESolver by @mohanchen in #5957
Update ESolver, delete pelec->charge, instead using chr defined in ESolver_fp directly by @mohanchen in #5963
Some small updates for the format by @mohanchen in #5972
Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density by @Flying-dragon-boxing in #5973
Refactor: decrease memory cost of get_s by @YuLiu98 in #5979
Update timer, only print out those timers that consume more than 1% of total time by @mohanchen in #5984
Refactor:Modify Weights and Ebands Functions in the elecstate Module by @A-006 in #5985
Update some formats in LCAO_operator and ESolver by @mohanchen in #5987
Refactor: move psi init to before_all_runners by @YuLiu98 in #5992
[Refactor] Remove my_math.hpp by @Critsium-xy in #6002

Perf: openmp for calaulate_HR in deepks_lcao.cpp by @dzzz2001 in #5937
Perf: openmp for cal_force_stress by @dzzz2001 in #5956
Perf: inline function of complexarray by @dzzz2001 in #5964
Performance: Optimize para_gemm and para_linear_transform by @Qianruipku in #5967
perf the compute of check_atom_stru and add openmp by @A-006 in #5962

Doc: add OpenMPI usage recommendations and fix doc error by @dzzz2001 in #5965
Fix: Fix a LaTeX rendering issue related to RT-TDDFT parameters in online documentation by @AsTonyshment in #5971
Doc: polish Quick Start part of online doc by @WHUweiqingzhou in #6006

[Test] Remove pre-commit bot by @Critsium-xy in #5942
Tests: Add GPU tests for out_wfc_pw & out_wfc_r by @Cstandardlib in #5989
Tests: one integrate test for exx pw, only for verifying whether exx pw works by @Flying-dragon-boxing in #5994
test: correct INPUT of examples/spin_polarized/ATOM by @pxlxingliang in #5998

Full Changelog: v3.9.0.1...v3.9.0.2