v3.0.4
What's Changed
Features
- Add GPU Baseline for ABACUS ! by @denghuilu in #1535
- Add out_dm1 which prints dm_r in sparse format by @wenfei-li in #1541 and #1577
- Total magnetization can be constrained by nupdown by @dyzheng in #1549
Compilation
- Make ELPA optional by @xinyangd in #1533
- Add elpa_openmp by @Alcanderian in #1556
Refactor
- Removed globalc::chr & input_update by @wenfei-li in #1527
- Add H_TDDFT_pw class for time dependent electronic field by @dyzheng in #1562
Code cleanup & Test coverage
- Remove unused codes in src_pdiag by @hongriTianqi in #1545
- Add DeePKS tests to coverage test by @caic99 in #1537
- Remove obsolete code & add tests by @wenfei-li in #1538, #1539, #1544, #1550, #1561, #1563, #1567
- Remove the useless codes in symmetry by @pxlxingliang in #1548
- Deleted used code for spectrum and old HSolver by @dyzheng in #1564
Bug fix
- Fix bug about rpa interface -out_band-occ-num by @Srlive1201 in #1542
- Add libxc interface for stress calculation in nspin=1 case by @ouqi0711 in #1553
- Fix two misimplementation in nscf calculation by @hongriTianqi in #1551
- Use
fabs
instead ofabs
on doubles inmodule_base/opt_DCsrch.cpp
by @maki49 in #1568 - Fixed OperatorDFTU for multi-k and NSPIN=2 by @dyzheng in #1570
- Initialize has_so to false when reading blps pseudopotential by @xinyangd in #1572
Documentation
- Revise install configuring manual by @caic99 in #1531
- Update the link in deepks.md by @ouqi0711 in #1558
- Fix typos in input parameters by @caic99 in #1557
New Contributors
- @Alcanderian made their first contribution in #1556
Full Changelog: v3.0.3...v3.0.4