1. 19 Mar, 2021 1 commit
  2. 09 Mar, 2021 1 commit
  3. 08 Mar, 2021 2 commits
  4. 01 Mar, 2021 1 commit
  5. 31 Jan, 2021 1 commit
  6. 17 Nov, 2020 2 commits
  7. 06 Nov, 2020 1 commit
    • Victor Yu's avatar
      Simplify complex density matrix build · 594d0137
      Victor Yu authored
      In the complex case, it is ok to take the square root of negative
      numbers. Therefore, there is no need to check whether or not all
      the occupation numbers are non-negative.
      594d0137
  8. 04 Nov, 2020 1 commit
  9. 03 Nov, 2020 1 commit
  10. 02 Nov, 2020 1 commit
    • Victor Yu's avatar
      Update density matrix build · c229916b
      Victor Yu authored
      The code should now be able to handle a special case where the occupation
      numbers are like 0, ..., 0, 1, ..., 1, 0, ..., 0.
      c229916b
  11. 31 Oct, 2020 1 commit
  12. 27 Oct, 2020 1 commit
  13. 26 Oct, 2020 1 commit
  14. 14 Oct, 2020 1 commit
    • Victor Yu's avatar
      Update NTPoly to v2.5.1 · d9e21e54
      Victor Yu authored
      This update mainly cleans up some unnecessary use of iso_c_bindings.
      No difference should be expected on the ELSI side.
      d9e21e54
  15. 28 Sep, 2020 1 commit
  16. 10 Aug, 2020 1 commit
  17. 08 Aug, 2020 1 commit
  18. 19 Jul, 2020 2 commits
  19. 29 Jun, 2020 1 commit
  20. 27 Jun, 2020 2 commits
  21. 26 Jun, 2020 1 commit
  22. 22 Jun, 2020 1 commit
  23. 17 Jun, 2020 1 commit
    • Victor Yu's avatar
      Fix ELPA2 AVX512 kernels on KNL · ff805a53
      Victor Yu authored
      AVX512-DQ is not available on KNL (Intel Xeon Phi). Only use AVX512-F
      which is available on both Xeon Phi and Xeon Scalable.
      ff805a53
  24. 16 Jun, 2020 1 commit
  25. 12 Jun, 2020 1 commit
  26. 11 Jun, 2020 1 commit
  27. 09 Jun, 2020 1 commit
    • Victor Yu's avatar
      Avoid MPI_Allreduce in elsi_get_entropy · bde76c45
      Victor Yu authored
      When using PEXSI, there was an `MPI_Allreduce` in `elsi_get_entropy`,
      which means that `elsi_get_entropy` must be called by all MPI ranks.
      This all reduce is now performed right after the PEXSI solver finishes
      instead of when `elsi_get_entropy` is called.
      bde76c45
  28. 28 May, 2020 1 commit
  29. 27 May, 2020 1 commit
  30. 25 May, 2020 1 commit
  31. 24 May, 2020 1 commit
  32. 16 May, 2020 1 commit
    • Victor Yu's avatar
      Fix a bug in elpa_multiply_a_b · f41c734f
      Victor Yu authored
      The transformation between generalized and standard eigenproblems makes use
      of a matrix multiply routine elpa_multiply_a_b in ELPA. In this subroutine,
      an mpi_comm_size call should have been mpi_comm_rank. This only affects the
      GPU initialization where GPUs are assigned to CPU cores based on MPI ranks.
      f41c734f
  33. 29 Apr, 2020 1 commit
  34. 27 Apr, 2020 2 commits
    • Victor Yu's avatar
      Clean up density matrix construction code · 9bb857a4
      Victor Yu authored
      Next we will try using GPU in the construction of the density matrix from
      the computed occupation numbers and eigenvectors.
      9bb857a4
    • Victor Yu's avatar
      Disable Cannon's method in ELPA · e28f5b44
      Victor Yu authored
      Tests show that this new method is always slower than the existing code on
      CPU-only platforms. And it does not support GPU acceleration at the moment.
      If needed, it can be easily enabled in the future.
      e28f5b44
  35. 23 Apr, 2020 1 commit