Release v2.2.2 : performance optimization and refactor for ESolver · abacusmodeling/abacus-develop

Feature

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

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

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

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

test(parallel): UT of methods in parallel_kpoints by @hongriTianqi in deepmodeling#912
test(hsolver):add the parallel test of CG and DAVIDSON diagonalization by @pxlxingliang in deepmodeling#865
test(hsolver): add the test of ELPA/SCALAPACK by @pxlxingliang in deepmodeling#879
test(LCAO): UT of functions in gint_gamma_rho.cpp by @hongriTianqi in deepmodeling#881
test(integrate): add the test of kpar by @pxlxingliang in deepmodeling#899
test(performance): add performance test examples by @pxlxingliang in deepmodeling#900
test(mpi): UT of functions in parallel_common.cpp by @hongriTianqi in deepmodeling#905
test(Parallel): add UT of split_diag_world and split_grid_world by @hongriTianqi in deepmodeling#906
added test case for DeePKS multi-k band gap label by @ouqi0711 in deepmodeling#907

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