v3.9.0.2
What's Changed
Feature
- Feature: support the
defaultas the value ofdft_functionalwhen initialize vdw by @kirk0830 in deepmodeling#5949 - Feature: Add HR output label for DeePKS. by @ErjieWu in deepmodeling#5968
- Feature: Hybrid functionals for planewave basis by @Flying-dragon-boxing in deepmodeling#5940
- Toolchain 202501 by @QuantumMisaka in deepmodeling#5980
Fix
- Fix: Fix crash in RT-TDDFT current calculation with length gauge when using > 20 MPI processes by @AsTonyshment in deepmodeling#5959
- Fix: Fix segmentation fault in integrate test
312_NO_GO_wfc_get_wfby @AsTonyshment in deepmodeling#5970 - Fix wavefunction output logic of ks pw by @Cstandardlib in deepmodeling#5974
- Fix: BPCG results not stable when using CUDA AWare MPI by @Qianruipku in deepmodeling#5976
- Fix: One segmentation fault related to EXX PW by @Flying-dragon-boxing in deepmodeling#5993
Refactor
- Delete conv_esolver in esolver, and add 'conv_esolver' as a parameter in iter_finish, after_scf, and update_pot functions by @mohanchen in deepmodeling#5941
- Refactor: before_scf of esolver_fp by @YuLiu98 in deepmodeling#5943
- Refactor: remove useless head files by @Qianruipku in deepmodeling#5945
- Refactor:Modify the output functions in elecstate. by @A-006 in deepmodeling#5954
- Refactor: Remove GlobalV in DeePKS and simplify some functions. by @ErjieWu in deepmodeling#5952
- Update after_scf in ESolver by @mohanchen in deepmodeling#5957
- Update ESolver, delete pelec->charge, instead using chr defined in ESolver_fp directly by @mohanchen in deepmodeling#5963
- Some small updates for the format by @mohanchen in deepmodeling#5972
- Refactor: in ESolver_KS_PW, calculate deband in iter_finish, not in hamilt2density by @Flying-dragon-boxing in deepmodeling#5973
- Refactor: decrease memory cost of get_s by @YuLiu98 in deepmodeling#5979
- Update timer, only print out those timers that consume more than 1% of total time by @mohanchen in deepmodeling#5984
- Refactor:Modify Weights and Ebands Functions in the elecstate Module by @A-006 in deepmodeling#5985
- Update some formats in LCAO_operator and ESolver by @mohanchen in deepmodeling#5987
- Refactor: move psi init to before_all_runners by @YuLiu98 in deepmodeling#5992
- [Refactor] Remove my_math.hpp by @Critsium-xy in deepmodeling#6002
Perf
- Perf: openmp for calaulate_HR in deepks_lcao.cpp by @dzzz2001 in deepmodeling#5937
- Perf: openmp for cal_force_stress by @dzzz2001 in deepmodeling#5956
- Perf: inline function of complexarray by @dzzz2001 in deepmodeling#5964
- Performance: Optimize para_gemm and para_linear_transform by @Qianruipku in deepmodeling#5967
- perf the compute of check_atom_stru and add openmp by @A-006 in deepmodeling#5962
Doc
- Doc: add OpenMPI usage recommendations and fix doc error by @dzzz2001 in deepmodeling#5965
- Fix: Fix a LaTeX rendering issue related to RT-TDDFT parameters in online documentation by @AsTonyshment in deepmodeling#5971
- Doc: polish Quick Start part of online doc by @WHUweiqingzhou in deepmodeling#6006
Test
- [Test] Remove pre-commit bot by @Critsium-xy in deepmodeling#5942
- Tests: Add GPU tests for out_wfc_pw & out_wfc_r by @Cstandardlib in deepmodeling#5989
- Tests: one integrate test for exx pw, only for verifying whether exx pw works by @Flying-dragon-boxing in deepmodeling#5994
- test: correct INPUT of examples/spin_polarized/ATOM by @pxlxingliang in deepmodeling#5998
Full Changelog: v3.9.0.1...v3.9.0.2