LTSv3.10.1
Bug Fix:
- add check and update code format in exx by @linpeize in #6244
- add exx nscf file check by @linpeize in #6289
- fix bug in Pseudopot_upf::set_empty_element() by @linpeize in #6424
- Cherry-picked #5775 to resolve the single-precision version error. by @zgn-26714 in #6418
- Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_chg>=0 by @dyzheng in #6550
- Fix: stress error with nscf by @dyzheng in #6556
- fix: the Nan value when rho is negative in ELF by @pxlxingliang in #6574
- cherry-pick #6233: Resolve MPI communication issue (R coordinate mismatch problem during sparse matrix generation) by @zgn-26714 in #6555
- refactor: output the latest structure to STRU_NOW.cif in relax/cell-relax by @pxlxingliang in #6587
- Fix: screen output redundant by @dyzheng in #6621
- Fix: do not overwrite the input k-point weights in
ibz_kpointby @maki49 in #6552 - Update supported shorthand names of xc functionals from develop branch by @ahxbcn in #6629
- Fix: Use B3LYP does not enter Exx loop by @ahxbcn in #6663
- fix the input parameter in examples/spin_polarized/ATOM/INPUT by @pxlxingliang in #6661
- Add: D3 zero-damping parameters for PBEsol (issue#6646) (#6660) by @dyzheng in #6670
- Fix the wrong HF Coulomb at nspin=2 by @maki49 in #6672
- Fix nspin=2 bug in write_Vxc by @maki49 in #6702
Performance:
- Feature: Implement cal_force_op for sincos parallel by @jieli-matrix in #6265
- Removed the temporary variable
DMRGint_fullwhen transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in #6487 - Removed the temporary variable hRGintCd when transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in #6488
- Added the serial version incorporating code changes from #6487 and #6488. by @zgn-26714 in #6511
- Fixed memory leaks and output bugs according to #6515 and #6518. by @zgn-26714 in #6585
- cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set by @zgn-26714 in #6583
- Refactor: decrease memory cost of get_s (#5979) by @dyzheng in #6627
- Feature: add use_k_continuity method for initializing psi with PW base by @dyzheng in #6724
Build
- [LTS] update toolchain version to 202502 by @QuantumMisaka in #6203
- CI & CD : Trigger devcontainer build for LTS branches and tags by @jieli-matrix in #6210
- Cherry-pick #6337 to resolve the issue where the LTS branch doesn't compile on CUDA Version >= 12.9 (issue #6443). by @zgn-26714 in #6584
- [LTS] cherry-pick toolchain-202503 update to LTS by @QuantumMisaka in #6630
- [LTS][develop][Toolchain] fix elpa-gpu installation problem in toolchain 202503 by @QuantumMisaka in #6631
- [LTS] Version update to v3.10.1 by @dyzheng in #6651
- Fix: update dockerfile to install LTS version by @dyzheng in #6666
Full Changelog: LTSv3.10.0...v3.10.1