Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (Useful information to support DFT-1/2 method with pw basis set)#6490

Merged

mohanchen merged 14 commits intodeepmodeling:developfrom

Wuming-HUST:feature/dft-half

Sep 20, 2025

Commits on Sep 7, 2025

Feature: add DFT-1/2 and shell DFT-1/2, currently only support PW esolver_ks_pw.
Wuming-HUST
committed

Commits on Sep 10, 2025

Fix: Compilation error in DeepKS unit tests after adding DFT-1/2
Wuming-HUST
committed

Commits on Sep 12, 2025

Fix: Add the additional files to Makefile.Objects
Wuming-HUST
committed
Build(deps): Bump actions/setup-python from 5 to 6 (#6492)

dependabot[bot]
authored and
Wuming-HUST
committed
[Refactor] Move hardware initializer out from esolver code (#6494)

Critsium-xy
authored and
Wuming-HUST
committed
Feature: support NVTX profiling via timer_enable_nvtx flag (#6495)

wangtianxiang
authored and
Wuming-HUST
committed
Perf: Optimize Davidson by fusing operators, offloading CPU computation to GPU, and reducing memory transfers (#6493)

wangtianxiang
authored and
Wuming-HUST
committed
Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON and switch to nvtx3 headers when CUDA_VERSION >= 12090 (#6497)

wangtianxiang
authored and
Wuming-HUST
committed
Fix dsp compilation problem (#6499)

Critsium-xy
authored and
Wuming-HUST
committed
Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDevice(0) (#6498)

wangtianxiang
authored and
Wuming-HUST
committed
Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer(develop) (#6489)

zgn-26714
authored and
Wuming-HUST
committed
Update version to 3.9.0.14 (#6504)

ErjieWu
authored and
Wuming-HUST
committed

Commits on Sep 18, 2025

Refactor: Remove the GlobalC from sep_cell and vsep_cell
Wuming-HUST
committed

Commits on Sep 20, 2025

Merge branch 'develop' into feature/dft-half
mohanchen
authored