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v3.5.4

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@WHUweiqingzhou WHUweiqingzhou released this 04 Mar 06:17
· 790 commits to develop since this release
fc31f8c

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

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

Full Changelog: v3.5.3...v3.5.4