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ABACUS v3.1.4 is available for download!




Feature Updates

  • Feature: OpenMP for PW_Basis_K

  • Perf: optimized memory cost in psi initialization

  • Refactor: refactor mulliken charge with density matrix and add SOC support

  • Fix: fix leak of memories

  • Fix: bug caused by all atoms fixed in md

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