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v2.2.2 : performance optimization and refactor for ESolver

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@dyzheng dyzheng released this 13 May 10:15
· 3554 commits to develop since this release
f2c5f94

Feature

  • Feature : implement multi-k envelop function: Gint_k:cal_env_k by @maki49 in #808
  • Merge SDFT branch to develop branch. by @Qianruipku in #890
  • DeePKS orbital (bandgap) label for multi-k case by @ouqi0711 in #884
  • Feature: out_proj_band added from abacusmodeling by @dyzheng in #919

Performance

  • gint : 1. removed more obsolete codes; 2. add new implementation of gamma force by @wenfei-li in #880
  • Gint : 1. remove obsolete code; 2. t1<=t2 to iat1<=iat2 in cal_pvpR_reduced by @wenfei-li in #894
  • gint : removed obsolete code; implement new gamma force & stress by @wenfei-li in #897

Fix

  • fix a bug that can lead to segment fault in 817_NO_LT_fcc by @Qianruipku in #887
  • fix : set diag_ethr = 0.0 for lcao_in_pw and lcao. by @Qianruipku in #893
  • Fix: not using DM[is] when no atom found on grid by @wenfei-li in #911
  • fix: Add the support to the multiple line heading in pseudopotential. by @sunliang98 in #910
  • Fix: added support for H pseudopotential without projectors by @dyzheng in #908
  • Fix "ntype=0" bug in hse example by @maki49 in #918

Refactor

  • by @Qianruipku in #875
  • refactor: modify input-main.md and add const for parameters by @Qianruipku in #892
  • Refactor: added ElecStatePW and ElecStateLCAO for finishing HSovlerPW and HSolverLCAO by @dyzheng in #888
  • fix(hsolver): correct the dimension of input eigenvalue array in scalapack interface by @pxlxingliang in #873
  • fix(hsolver):initialize static variable is_already_decomposed by @pxlxingliang in #876
  • fix(hsolver):correct the input of set_elpahandle in complex case by @pxlxingliang in #877
  • Merge LCAO-refactor into develop by @maki49 in #909
  • gint : removed more unused codes; unify the interfaces a little bit by @wenfei-li in #913

Test

Full Changelog: v2.2.1...v2.2.2