1. 25 May, 2021 2 commits
  2. 22 May, 2021 1 commit
    • Victor Yu's avatar
      Update Json-Fortran to 8.2.1 · 92d35881
      Victor Yu authored
      Now it compiles with PGI 19.10. Two API changes to the previous
      version are relevant to West:
      
      * load_file --> load
      * print_file --> print
      92d35881
  3. 21 May, 2021 3 commits
  4. 20 May, 2021 1 commit
    • Victor Yu's avatar
      Add an option to control Wstat restart output · 2617c594
      Victor Yu authored
      Restart info was written out in every Davidson iteration. Now this can
      be changed by setting the `n_steps_write_restart` keyword. Default is 1,
      i.e. same behavior as before.
      2617c594
  5. 19 May, 2021 3 commits
    • Victor Yu's avatar
      Fix non-standard Fortran code · e23d27a0
      Victor Yu authored
      * Optional arguments in apply_operator were made non-optional, as
        optional arguments without explicit interface are disallowed. Those
        optional arguments were almost always supplied anyway when calling
        apply_operator. Without this fix, code could not work properly with
        pgfortran and nvfortran.
      
      * Argument list was incorrect when calling get_brak_hyper_parallel.
        Again, this works with some compilers because of the memory layout
        but it doesn't work with pgfortran.
      e23d27a0
    • Victor Yu's avatar
      Avoid overflow in wstat_memory_report · 83340393
      Victor Yu authored
      Memory was computed as `dim1 * dim2 * ... / MB`. In a large calculation
      `dim1 * dim2 * ...` can easily overflow. To avoid overflow, now we do
      `1.0 / MB * dim1 * dim2 * ...`.
      83340393
    • Victor Yu's avatar
      Fix an undefined variable · ac576911
      Victor Yu authored
      `IMPLICIT NONE` was added to all program units to catch such errors
      at compile time.
      ac576911
  6. 05 Feb, 2020 1 commit
  7. 01 Oct, 2019 1 commit
  8. 30 Sep, 2019 2 commits
  9. 28 Sep, 2019 4 commits
  10. 27 Sep, 2019 5 commits
  11. 30 Jul, 2019 1 commit
  12. 29 Jul, 2019 1 commit
  13. 24 Jul, 2019 1 commit
  14. 12 Apr, 2019 2 commits
  15. 11 Apr, 2019 1 commit
    • yanghan234's avatar
      Functionality of IO_kernel/function3d.f90 is tested. · 94e65cca
      yanghan234 authored
      In IO_kernel/function3d.f90, several bugs are fixed.
      In Modules/westcom.f90, an array named nlq is added to contain nl's of different q points.
      In IO_kernel/pdep_db.f90, I use write_function3d subroutine to output eigenpotentials to file and I use read_function3d immediately to read eigenpotentials from files. Difference are computed.
      In Wstat/davidson_diago.f90, I compute nl for each q point.
      
      A lot of printing sentences for test purpose are in function3d.f90 and pdep_db.f90. This needs to be removed. The format of function3d.f90 is a little bit messy,which needs to be well organized later.
      94e65cca
  16. 09 Aug, 2018 2 commits
  17. 08 Aug, 2018 6 commits
  18. 29 Jun, 2018 1 commit
  19. 22 Feb, 2018 1 commit
  20. 20 Feb, 2018 1 commit