1. 04 Mar, 2021 4 commits
  2. 03 Mar, 2021 2 commits
    • Alberto Garcia's avatar
      M(4.1): SO and PEXSI manual updates; release script; scripting wip · 8f755983
      Alberto Garcia authored
      Some more changes brought over from the material for the 4.1.5 release.
      
      * Add python script for GitLab releases.
      * mnt: minor fixes for the release.sh
      * mnt: typos in atom.F
      * Clarifications for SO and PEXSI in the manual
      * (doc): Update README in Util/pdosxml
      * Refactor Util/Scripting
      8f755983
    • Alberto Garcia's avatar
      M(4.1): updates to reference outputs · 21eacaa4
      Alberto Garcia authored
      While the updates pertain to the rel-4.1 branch, the new files are
      more updated than most in the master branch, and they include features
      that have been previously merged.
      21eacaa4
  3. 01 Mar, 2021 1 commit
    • Alberto Garcia's avatar
      M(4.1): New simd construct for Bloch, release cosmetics, tests · 7b4477d0
      Alberto Garcia authored
      test: reduced test requirements for SOC
      mnt: prepared release.sh and fixed links in *.tex files
      bug: fixed writing Ef to .nc file in corner cases
      Rename ChangeLog.md to ReleaseNotes.md and remove old-style file
      bug: allowed slabdipolecorrection to accept empty values
      mnt: added new simd construct for Bloch
      doc: added debug options for gfortran and intel
      7b4477d0
  4. 26 Feb, 2021 1 commit
  5. 12 Feb, 2021 1 commit
  6. 11 Feb, 2021 1 commit
    • José Mª Escartín's avatar
      Add python script for GitLab releases. · 44072f7b
      José Mª Escartín authored
      The main purpose of the script is to create a SIESTA release on GitLab.
      
      The script may also be used to delete a release from GitLab or to replace the
      description (text) of an existing release.  These two additional features will
      work for any GitLab release (not only for SIESTA releases).
      44072f7b
  7. 01 Feb, 2021 1 commit
  8. 29 Jan, 2021 1 commit
  9. 28 Jan, 2021 1 commit
  10. 27 Jan, 2021 3 commits
  11. 26 Jan, 2021 3 commits
  12. 25 Jan, 2021 1 commit
  13. 22 Jan, 2021 2 commits
  14. 21 Jan, 2021 1 commit
  15. 19 Jan, 2021 2 commits
  16. 14 Jan, 2021 1 commit
  17. 13 Jan, 2021 3 commits
  18. 12 Jan, 2021 1 commit
  19. 09 Jan, 2021 1 commit
  20. 08 Jan, 2021 1 commit
  21. 15 Dec, 2020 1 commit
  22. 10 Dec, 2020 2 commits
  23. 04 Dec, 2020 1 commit
    • Nick R. Papior's avatar
      enh: changed the sparse matrices stored from electrodes · 95759b73
      Nick R. Papior authored
      Now we store the H(-R) for positive directions
      adn H(R) for negative directions and use the reverse
      phases.
      
      This means we get faster indexing when creating the
      matrices for SE calculations. I have checked that
      the results are the same.
      95759b73
  24. 02 Dec, 2020 1 commit
    • Nick R. Papior's avatar
      enh: cleanup in TS, phases, ts-dq · 57897def
      Nick R. Papior authored
      This brings a much needed clean-up of comments and
      array indices in the TS approach.
      Basically many of the comments were wrong based on
      a transposed view of the matrix + phases.
      
      Additionally we had the dm_update routine doing
      the transposing of the matrix calculations.
      This was very awkward. This is only for the EQ
      with
      
       DM_eq \propto (Gf - Gf^\dagger)
      
      Now we do it a little easier and do it in the
      respective add_DM routines, this makes
      dm_update much easier to comprehend and it
      should also be faster since searching the sparse
      elements should be slower than indexing the transpose
      array element in add_DM.
      This means we have a problem for ts_dq in the MUMPS@k
      solver. The difference in minor but may result in
      slower dEf convergence.
      
      Cleaned up all phase calculations, now they are
      all based on dot_product(k, sc_off) which is easier
      to comprehend.
      
      Cleaned up MUMPS scattering matrix calculation. It is
      easier to understand now.
      
      For the self-energy calculations we now rely on Siesta
      to provide a Hermitian matrix. I.e. we do not calculate
      H = (H + H^A) / 2. Generally Siesta behaves very well and
      we should trust this. This may introduce slight noises
      in the calculations. We could, if large noises occur make
      this feature optional. Secondly, the transfer matrix
      is not symmetrized, so one could argue that this needs to
      be done in any case.
      SPEEDUP.
      
      For Hk we also remove this symmetrization and shift the
      Fermi-level in one go. This removes a complete loop of
      the sparse matrix elements in Hk.
      SPEEDUP.
      
      ts_dq calculations now have more is_nan checks and also
      prints out the charge accummulated at Ef.
      The interpolation from the file also tries to decide
      whether the change in Ef co-incides with the sign of dq.
      If not the file interpolation will be turned off for
      that iteration. Generally a tight dq tolerance requires
      a smaller TS.dQ.Factor.
      
      All phase changes have been applied to the tbtrans code.
      This also encouraged a small clean-up in the orb_current
      calculation, merged some if-statements.
      
      I ran all BTD, LAPACK and MUMPS calculations
      for gamma and k-points. All give the same results.
      57897def
  25. 01 Dec, 2020 2 commits
  26. 27 Nov, 2020 1 commit