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LTSv3.10.1

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@dyzheng dyzheng released this 21 Nov 06:25
· 7 commits to LTS since this release
f71921f

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_kpoint by @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_full when 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

Full Changelog: LTSv3.10.0...v3.10.1