v2.3.4
Features
- Feature: plot different contributions of atomic orbitals in PBANDS by @1041176461 in abacusmodeling#174
- Feature: add openmp in ORB_table_phi::cal_ST_Phi12_R() by @PeizeLin in abacusmodeling#175
- Feature: log math lib info by @caic99 in #1172
- Feature: build libxc in the absence of local install by @caic99 in #1173
- Feature: add force correction for implicit solvation model by @sunml99 in #1174
- Performance: Optimize SDFT to use less Chebyshev expansions by @Qianruipku in #1179
- Performance: accelerate stochastic DOS by @Qianruipku in #1185
- Feature: add dpgen autotest example by @hongriTianqi in #1189
Refactor
- Refactor: fully decouple esolver and relaxation, and build a new module: module_relaxation by @wenfei-li in #1170 and #1186
- Refactor: modified Operator::hPsi(), hpsi memory arranged outside by @dyzheng in #1188
Bug fix
- Fix: a error of mem_saver=1 with ks_solver=cg has been fixed by @dyzheng in #1168
- Fix: fix bug in 2nd order charge extrapolation by @wenfei-li in #1169
- Fix: do
delete
beforenew
tau_original
in atom_spec.cpp by @pxlxingliang in #1175 - Fix: Veff error when MPI_threads larger than nz by @dyzheng in #1183
- Fix: bug in envelop function by @wenfei-li in #1186
- Fix: Scan error when MPI_threads larger than nz by @Qianruipku in #1187
- Fix: updated key word of total time and replace "-eq" with "==" by @dyzheng in #1190
Documentation
- docs: update input parameters in input-main.md: exx_separate_loop, exx_hybrid_step, exx_lambda by @1041176461 in abacusmodeling#174
- docs: update libxc keyword in install.md by @PoloTier abacusmodeling#178
- docs: fix dead links in deepks installation by @caic99 in #1176
- docs: update ambiguous phrases by @caic99 in #1178
- docs: update gcc requirements by @caic99 in #1180
Full Changelog: v2.3.3...v2.3.4