1. 29 Jan, 2021 1 commit
  2. 28 Jan, 2021 1 commit
  3. 27 Jan, 2021 3 commits
  4. 26 Jan, 2021 3 commits
  5. 25 Jan, 2021 1 commit
  6. 22 Jan, 2021 2 commits
  7. 21 Jan, 2021 1 commit
  8. 19 Jan, 2021 2 commits
  9. 14 Jan, 2021 1 commit
  10. 13 Jan, 2021 3 commits
  11. 12 Jan, 2021 1 commit
  12. 08 Jan, 2021 1 commit
  13. 15 Dec, 2020 1 commit
  14. 01 Dec, 2020 1 commit
  15. 27 Nov, 2020 1 commit
  16. 26 Nov, 2020 2 commits
  17. 24 Nov, 2020 2 commits
    • Nick R. Papior's avatar
      M(!40) LDAU->DFTU · 5b654f8e
      Nick R. Papior authored
      Name change for consistency and not
      confusing end-users.
      5b654f8e
    • Nick R. Papior's avatar
      mnt: changed LDAU to DFTU · dccd9f17
      Nick R. Papior authored
      Name convention change to DFTU to clarify it may
      be used for both LDA and GGA.
      No additional code changes are done.
      
      Note that old LDAU flags are still used while
      the DFTU flags have precedence.
      
      Fixes #67.
      dccd9f17
  18. 21 Nov, 2020 1 commit
  19. 17 Nov, 2020 1 commit
  20. 12 Nov, 2020 1 commit
    • Nick R. Papior's avatar
      bug: fixed un-even blocks for MPI-IO in NetCDF · 4a7b06d2
      Nick R. Papior authored
      This got discovered by Albert and will only show
      it self for systems where there are one processor
      having more blocks than other processors of the sparsity pattern.
      
      Apparently my tests were only testing the "easy" case. :(
      4a7b06d2
  21. 11 Nov, 2020 3 commits
    • Nick R. Papior's avatar
      make: updated makefiles · 13619023
      Nick R. Papior authored
      13619023
    • Nick R. Papior's avatar
      Merge branch 'rel-4.0' · c81f10b3
      Nick R. Papior authored
      Fixed !58 and removed some memory leaks.
      c81f10b3
    • Nick R. Papior's avatar
      Changed TS dq tolerance, now per SCF step. · 4782fc72
      Nick R. Papior authored
      A report was made about the SCF not converging.
      Clearly the user did not read the message since it clearly
      stated that there was abnormal charge.
      
      I have now made the checks be in the SCF loops which is probably
      easier to understand. This may end up in situations where
      the SCF never stops due to dQ being too high.
      There is no good way around this, I think.
      Perhaps this scheme requires another iteration.
      4782fc72
  22. 09 Nov, 2020 1 commit
    • Nick R. Papior's avatar
      bug: removed lots of memory leaks for k-point sampling · 3ffa072a
      Nick R. Papior authored
      Memory-leaks removed here:
      - atomlist.f
        lots of arrays were not deallocated upon exit
      - cdiag.f
        rwork was not handled correctly, fixed
      - listsc.f
        lists are now de-allocated
      - radial.f
        sub-optimal handling of the arrays, and not allowing
        them to be reset.
      
      Fixes 58. But still some memory elements that are not
      deallocated upon exit.
      3ffa072a
  23. 05 Nov, 2020 1 commit
  24. 02 Nov, 2020 1 commit
  25. 26 Oct, 2020 4 commits
    • Nick R. Papior's avatar
      Merge !20 fixed spin spiral code · 281b1271
      Nick R. Papior authored
      This merge fixes the spin spiral code with several changes.
      
      1. It now works in parallel
      2. Bugs for mesh-sub-divisions was corrected
      3. Changed from real-arrays to complex-arrays in the
         diag2kspiral code (easier to debug and read)
      4. Added documentation about the Spin.Spiral code and
         that the code is not production stable.
      281b1271
    • Nick R. Papior's avatar
      maint: redid test for new spiral phases · e02dbb14
      Nick R. Papior authored
      e02dbb14
    • Nick R. Papior's avatar
      maint: changed sign and diag-spiral code · 77f411a6
      Nick R. Papior authored
      Moved from pure real arrays to complex arrays.
      This is much easier to read and clarifies some things.
      
      This uncovered that a sign-difference between the original
      spiral code and the current Siesta base.
      If one compares the diagk code and the original spin-spiral
      code there was a mismatch between the phases. This should
      now be fixed and meant reversing signs in vmatsp and rhoofdsp
      as well.
      
      The code is still very much un-tested since we don't have
      a decent test for this.
      77f411a6
    • Nick R. Papior's avatar
      maint: rerunned test and updated documentation and TRsym for spiral · 49e1b38e
      Nick R. Papior authored
      1. Reran test
      2. Updated documentation a bit
      3. Ensured TRSym is false for spiral, regardless of flags
      
      Fixed sub-mesh division calculations in spiral
      
      Now the code correctly handles mesh sub divisions
      by taking into account the displacements for the smaller
      mesh.
      
      Removed a global "spiral" variable in dhscf which was never used.
      
      rhoofdsp could be further optimized since the density was
      still accessed in a triangular way. This means that it is very
      similar to the rhoofd routine. It now uses less memory, has
      a better memory access pattern (moved nspin to first index)
      and I removed superfluous if statements by unrolling loops.
      
      In vmatsp some of the same things are done; fixed
      sub mesh division calculations; moved spin index to first.
      49e1b38e