v2.2.2 : performance optimization and refactor for ESolver
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
- test(parallel): UT of methods in parallel_kpoints by @hongriTianqi in #912
- test(hsolver):add the parallel test of CG and DAVIDSON diagonalization by @pxlxingliang in #865
- test(hsolver): add the test of ELPA/SCALAPACK by @pxlxingliang in #879
- test(LCAO): UT of functions in gint_gamma_rho.cpp by @hongriTianqi in #881
- test(integrate): add the test of kpar by @pxlxingliang in #899
- test(performance): add performance test examples by @pxlxingliang in #900
- test(mpi): UT of functions in parallel_common.cpp by @hongriTianqi in #905
- test(Parallel): add UT of
split_diag_world
andsplit_grid_world
by @hongriTianqi in #906 - added test case for DeePKS multi-k band gap label by @ouqi0711 in #907
Full Changelog: v2.2.1...v2.2.2