v3.9.0.16

What's Changed

Feature

• [Feature] Adapt ABACUS to newest version of mtblas and mtfft by @Critsium-xy in deepmodeling#6548
• [Feature] TD-OFDFT by @lyb9812 in deepmodeling#6538
• Add subspace diagonalization for orthogonal input by @Cstandardlib in deepmodeling#6559
• Performance: Optimizing EXX PW memory usage by calculating potential on the fly by @Flying-dragon-boxing in deepmodeling#6560
• Feature: add ABFS_ORBITAL and ABFS_JLES_ORBITAL in class Exx_Opt_Orb by @linpeize in deepmodeling#6561

Fix

• Fix the errors related to the "atomicAdd" function when building with libtorch-gpu. by @ZhouXY-PKU in deepmodeling#6551
• Fix: Fix the errors in building abacus with libtorch-gpu by @sunliang98 in deepmodeling#6554
• Fix: EXX PW GPU by @Flying-dragon-boxing in deepmodeling#6564
• Fix: restore out_chg for OFDFT by @sunliang98 in deepmodeling#6570
• Fixed DFT-1/2 memory bug and added integration testing for DFT-1/2. by @Wuming-HUST in deepmodeling#6573
• [Fix] Fix problems in the latest develop version causing compilation error on DSP hardware. by @Critsium-xy in deepmodeling#6577

Refactor

• Refactor: rename dngvd op by @Cstandardlib in deepmodeling#6542
• Move some output information out of ESolver_KS_PW, not an easy task, actually. by @mohanchen in deepmodeling#6541
• Refactor: rename dngvd files by @Cstandardlib in deepmodeling#6543
• Removed the temporary variable hr_Gint_full_ when transitioning from 2D block parallelism to serial in Hcontainer (develop) by @zgn-26714 in deepmodeling#6510
• change BFGS name and make lattice_change_cg and ions_move_cg shorter by @19hello in deepmodeling#6517
• Make Esolver simpler by @mohanchen in deepmodeling#6557
• Make ESolver simpler again by @mohanchen in deepmodeling#6565
• Clean and Reconstruct ESolver --- 3rd time by @mohanchen in deepmodeling#6567
• Update DeePKS and do some reconstructions by @mohanchen in deepmodeling#6576
• The United Connector of LAPACK by @Cstandardlib in deepmodeling#6579

Version Update

• Update version.h by @Critsium-xy in deepmodeling#6580

New Contributors

• @ZhouXY-PKU made their first contribution in deepmodeling#6551

Full Changelog: deepmodeling/abacus-develop@v3.9.0.15...v3.9.0.16