v3.9.0.17
What's Changed
Feature
- [Feature] Add current dependent potential for TD-OFDFT by @lyb9812 in deepmodeling#6593
- [Feature] Add NEP as esolver (Useful information to know that NEP has been interfaced with ABACUS) by @MoseyQAQ in deepmodeling#6603
- Toolchain 202503 Version Update by @QuantumMisaka in deepmodeling#6615
- [Feature] Add float copy function in blas_connector by @Critsium-xy in deepmodeling#6625
Fix
- Update update_cell.cpp to avoid numerical precision error issues. by @ZhouXY-PKU in deepmodeling#6594
- Fix: Resolve the output of E_bandgap by @sunliang98 in deepmodeling#6590
- Fix the unmatched timer tick of DiagoIterAssist::diag_subspace by @Cstandardlib in deepmodeling#6598
- Fix: Fix
cal_bandgapfor parallelism of k-points and band. by @sunliang98 in deepmodeling#6602 - [develop][Toolchain] fix elpa-gpu installation problem in toolchain by @QuantumMisaka in deepmodeling#6632
- [Toolchain] Fix AOCL linking problem and other ver-202503 patch by @QuantumMisaka in deepmodeling#6623
- Fix a output bug when using MPI in DeePKS. by @ErjieWu in deepmodeling#6626
- fix relax_method parameter bug by @19hello in deepmodeling#6605
Refactor
- Refactor: Use namespace instead of class for LapackConnector by @Cstandardlib in deepmodeling#6581
- Add an interface for psi in esolver_ks_pw by @mohanchen in deepmodeling#6599
- Delete update_pot() in ESolver by @mohanchen in deepmodeling#6614
- Refactor ESolver continues, I move charge mixing codes to module_charge by @mohanchen in deepmodeling#6616
- remove vector in bfgs and remove const number by @19hello in deepmodeling#6613
- Update initialization of pw_wfc in esolver_ks.cpp, also some old gint has been deleted, E_bandgap has been changed to E_gap(k), struct efermi has been changed to Efermi by @mohanchen in deepmodeling#6617
- Refactor: Unify standard/generalized eig driver of LAPACK by @Cstandardlib in deepmodeling#6610
- Refactor: move
Exx_Abfs::Abfs_IndextoElement_Basis_Indexby @linpeize in deepmodeling#6622 - Update ESolver psi and delete some gint codes by @mohanchen in deepmodeling#6619
- Refactor: remove old gint module code by @dzzz2001 in deepmodeling#6635
Test
- Modify BFGS test code by @19hello in deepmodeling#6575
- Test: Fix the script for testing deepks_bandgap>1. by @ErjieWu in deepmodeling#6604
Doc
- Docs: Update documentation of dft_functional by @ahxbcn in deepmodeling#6591
Version Update
- Update version to 3.9.0.17. by @ZhouXY-PKU in deepmodeling#6638
New Contributors
- @MoseyQAQ made their first contribution in deepmodeling#6603
Full Changelog: deepmodeling/abacus-develop@v3.9.0.16...v3.9.0.17