v3.5.4
WHUweiqingzhou
released this
04 Mar 06:17
·
791 commits
to develop
since this release
Feature
- Feature: Added json array support. Implement init json by @grysgreat in #3612
- Feature: extended support on arbitrary atom symbols defined in STRU to calculate QO_OVLP data by @kirk0830 in #3651
- Feature: add a new parameter nelec_delta by @WHUweiqingzhou in #3641
- Feature: including the Slater screening to more accurately estimate the hydrogen radial function by @kirk0830 in #3633
Refactor
- Test: add a new UnitTest to protect save_DMR() by @WHUweiqingzhou in #3659
Bug Fixes
- Fix: fix accessing out-of-bounds in save_DMR() with changed nnr by @WHUweiqingzhou in #3620
- Fix: correct the way to use two-center-intergral and support more hydrogen-like orbitals strategy by @kirk0830 in #3606
- Fix: mulliken_charge error for magnetism_atom_y by @dyzheng in #3635
- Fix: fix nbands<ncpus in atom example by @WHUweiqingzhou in #3636
- Fix: error in reading sc.json file by @hongriTianqi in #3638
- Fix: reuse elpa_handle to avoid memory_leak by @dyzheng in #3637
- Fix: fix the bug when reuse the numerical_basis class instance by @kirk0830 in #3615
- Fix: the bug of possible large movement of atom position caused by periodicity in BFGS method by @pxlxingliang in #3658
- Fix: analyze the spin-up part's symmetry for AFM cases by @maki49 in #3666
- Fix: change error to warning in Symmetry for user friendliness by @maki49 in #3670
Build
- Toolchain 2024.1 by @QuantumMisaka in #3619
Full Changelog: v3.5.3...v3.5.4