Release v3.1.2 · deepmodeling/abacus-develop

Features and Performance

Feature : out_mat_t, which prints the kinetic energy matrix by @wenfei-li in #1874
Feature: Added DeePKS+SOC example by @ouqi0711 in #1866
Perf: optimize default setting of bx/by/bz by @dyzheng in #1861
Feature: OpenMP for rho init and Charge_Mixing by @Alcanderian in #1847
Perf: Better OpenMP Parallelization for cal_force_cc and cal_force_scc by @Alcanderian in #1840
Perf: reuse ylm vector to avoid allocation by @caic99 in #1837
Feature: output R matrix at each MD step by @1041176461 in #1825
Feature: Enable SOC calculation with DeePKS model loaded by @ouqi0711 in #1814
Feature: add function to parse expression by @1041176461 in #1801

Refactor: locate more functions into namespace ModuleIO by @hongriTianqi in #1856
Refactor: modify the eys-catched warning when atoms are too close by @pxlxingliang in #1846
Refactor: delete src_external and src_pdiag, move module deepks and dftu into hamilt_lcao by @dyzheng in #1843
Refactor: move module symmetry and neighbor into cell by @dyzheng in #1841
Refactor: rearrange code files paths for module hamiltonian, decompose to "general", "pw", "lcao" 3 parts. by @dyzheng in #1826
Fix: add repo and docs site to output by @caic99 in #1816
refactor: add an eye-catched warning when setted-threads larger than hardware availability by @pxlxingliang in #1813
Rebuild using_ScaLAPACK_complex function in LCAO_evolve.cpp by @haozhihan in #1803
Refactor: move place of definition of read_dm and write_dm by @hongriTianqi in #1800
Refactor: move input and input_conv into module_io by @hongriTianqi in #1799

Test: cover all functions in global_function.h by @hongriTianqi in #1876
Test: make lcov cover complexArrayxAlloc by @hongriTianqi in #1867
Test: update cmake and support files in module_cell by @hongriTianqi in #1849
Test: Add unit test to increase the code coverage rate of module_pw by @Qianruipku in #1845
Test: update UT of read_pp_upf by @hongriTianqi in #1834
Test: UT of matrixAlloc by @yuhuan12 in #1823
Test: UT of line search in relax_new by @hongriTianqi in #1822
Test: UT of read_pp_upf by @hongriTianqi in #1817
Test:UT of IntArrayAlloc by @yaohaoze in #1812
Test: update UT of global_function by @hongriTianqi in #1807
Test: Replace test function in Ylm class as gtest by @ruiyiQM in #1805

Fix: fix a typo in ComplexArray by @hongriTianqi in #1872
Fix: fix cal_force_scc by @Alcanderian in #1870
Fix : dftu force and stress by @wenfei-li in #1868
Fix: minor bug fixed for deepks bandgap test by @ouqi0711 in #1869
Fix : autotest for multi-kpoint tddft by @lyb9812 in #1862
Fix : force matrix not allocated but used by @wenfei-li in #1854
Fix: stress&force error with PW code and large smearing_sigma by @dyzheng in #1835
Fix: fix bug in EXX nscf calculation by @1041176461 in #1832
Fix: numerical issue fixed for bandgap printing in NSCF case by @ouqi0711 in #1831
Fix: keep using when not def _OPENMP by @pxlxingliang in #1824
Fix: fix HUGE_VAL for Azure conda_build by @Alcanderian in #1821

Full Changelog: v3.1.1...v3.1.2