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v3.9.0.7

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@Flying-dragon-boxing Flying-dragon-boxing released this 06 Jun 03:39
· 13 commits to develop since this release
6dbaae8

What's Changed

Fix

  • Fix: MPI communication errors due to inconsistent R-coordinates in sparse matrix generation​ by @AsTonyshment in #6233
  • add check and update code format in exx by @linpeize in #6255

Feature

Refactor

  • Update out_dm and out_dm1 parameters and related documents by @mohanchen in #6237
  • Update the file names controlled by the out_pot command by @mohanchen in #6240
  • Refactor&Docs: Simplify deepks_bandgap realization and add input value checks. by @ErjieWu in #6241
  • Refactor: Standardize OFDFT screen output to match KSDFT format by @sunliang98 in #6249
  • Change the file names of output charge densities and kinetic energy densities by @mohanchen in #6254
  • Exx ccp parameter by @linpeize in #6256
  • Change 'istate.info' to 'eig.txt', add explanations for the parameter "out_band" (open files eigs1.txt and eigs2.txt). In the 'after_all_runners" subroutine in SDFT, use after_all_runners from ESolver_KS by @mohanchen in #6257
  • Update the output filenames of H(k), S(k), T(k) and Vxc. In addition, modify the filenames of H(R), S(R), T(R), and Vxc by @mohanchen in #6262

Test

Docs

Version Updates

Full Changelog: v3.9.0.6...v3.9.0.7