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_bandgap for 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_Index to Element_Basis_Index by @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