Release v2.3.3 · abacusmodeling/abacus-develop

Features

Feature: Add electronic conductivities for SDFT by @Qianruipku in deepmodeling#1101
Feature: Optimize stochastic Kubo-Greenwood by @Qianruipku in deepmodeling#1130
Feature: Add Kubo-Greenwood and DOS calculation for SDFT by @Qianruipku in deepmodeling#1136
feature : mGGA in LCAO basis by @wenfei-li in deepmodeling#1135
add the check of structure by @pxlxingliang in deepmodeling#1139
perf: accelerate nonlocal force for multik by @wenfei-li in deepmodeling#1148
Merge : develop branch and TDDFT branch by @lyb9812 in deepmodeling#1008
Merge : TDDFT branch by @lyb9812 in deepmodeling#1138

Fix(gint): temp value may be unitialized by @caic99 in deepmodeling#1124
Fix: template init failure on clang (#951) by @caic99 in deepmodeling#1122
Fix(sph_bessel): using correct abs function for float by @caic99 in deepmodeling#1123
Fix: nscf need smaller diag_ethr than scf by @Qianruipku in deepmodeling#1137
fix : removed unnecessary part from get_S;close mGGA stress for nspin = 2 by @wenfei-li in deepmodeling#1144
fix : cutoff for grho by @wenfei-li in deepmodeling#1145
fix unstablity in sdft md by @Qianruipku in deepmodeling#1142
fix: kpar>1 & basis=lcao not supported yet by @hongriTianqi in deepmodeling#1147
Fix: HSE without exx_separate_loop by @dyzheng in deepmodeling#1153
fix: generate KPT file when pw calculation is used with gamma_only = 1 by @wenfei-li in deepmodeling#1152
Fix: use vector to avoid compiler error on clang by @caic99 in deepmodeling#1155
fix : increase mxr in Ewald, in case by @wenfei-li in deepmodeling#1159
fix: no update of STRU_NOW.cif if only 1 ion step in 1 cell step by @hongriTianqi in deepmodeling#1160
fix : error in tddft codes by @lyb9812 in deepmodeling#1161
fix: memory leak in LCAO calculations by @wenfei-li in deepmodeling#1163

test: add exit in XXX_parallel_test.sh when running error by @pxlxingliang in deepmodeling#1126
Build: add executable file to docker image by @caic99 in deepmodeling#1157

Full Changelog: v2.3.2...v2.3.3