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ABACUS v3.1.2 is available for download!




Feature Updates

  • Feature: out_mat_t, which prints the kinetic energy matrix

  • Feature: OpenMP for rho init and charge mixing

  • Feature: Add ROCm implementation

  • Feature: Enable SOC calculation with DeePKS mpdel loaded

  • Feature: output R matrix at each MD step

  • Perf: better OpenMP parallelization for cal_force_cc and cal_force_scc

  • Perf: reuse ylm vector to avoid allocation

  • Bug: fix dftu force and stress

  • Bug: fix bug in EXX nscf calculation

More information about latest updates (e.g. Test, Refactor, Bug fix and Documentation) can be found on our Github or Gitee repositories