1. 28 Feb, 2019 3 commits
  2. 27 Feb, 2019 1 commit
    • giannozz's avatar
      In order to prefent further trouble, set_mpi_comm_4_solvers and its · 9c46e623
      giannozz authored
      counterpart unset_mpi_comm_4_solvers are called at the begining and
      at the end of the same source, so that unset_etc_etc is never called
      by mistake (I don't think it is really necessary to call it, actually,
      it's just a good habit). Asymptotically set_etc_etc should be moved to
      the source code where parallel diagonalization is performed.
  3. 07 Feb, 2019 2 commits
    • giannozz's avatar
      Initialization of "ortho" (or "diag") group taken out from mp_startup routine.... · cebb7c17
      giannozz authored
      Initialization of "ortho" (or "diag") group taken out from mp_startup routine. The reasons for this are
      - to avoid unneeded dependencies: currently each and every code that initializes mpi depends upon LAXlib,
        including those that never diagonalize a matrix (e.g., ld1.x). This is completely ridiculous.
      - to be free to choose the parallelization of linear algebra after data is read and metabolized.
        It used to be done like that some time ago, by the way.
      IMPORTANT NOTICE: all codes that use parallelization of linear algebra MUST explicitly call mp_start_diag.
      Currently this is done by: cp.x, pw.x, neb.x, ph.x, projwfc.x. All other codes cannot currently use linear
      algebra parallelization (linear algebra will run on 1 processor).
    • giannozz's avatar
      Minor documentation and make.depend updates · e0a1dc0c
      giannozz authored
  4. 31 Jan, 2019 2 commits
    • giannozz's avatar
    • giannozz's avatar
      Cleanup of parallel modules: · 814c3d56
      giannozz authored
      - mp_world and world_comm should be used only in MPI initialization,
        not directly in codes - replaced by mp_images and intra_image_comm
        (except in a few cases whose usage is unclear to me)
      - mp_global should be used only to provide initialization routines
        mp_startup, mp_global_end
      - specific mp_* modules should be used for parallelization level on *
        (* = images, pools, bands, orhtoh, ...)
      Nothing actually changes (I hope) but things will look cleaner if the module
      for the required parallelization level is USEd instead of a generic one that
      does too meny things at the same time. The final goal of this operation is to
      better disentangle the various parallelization levels and to have a better
      organized, more granular MPI initialization that does not introduces artificial
      and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW
  5. 21 Aug, 2018 1 commit
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  11. 04 Jul, 2018 1 commit
  12. 22 Jun, 2018 1 commit
    • giannozz's avatar
      Added compiled documentation files in *.pdf. *txt, *html format. · ae635622
      giannozz authored
      Since github and gitlab just distribute a snapshot of the git repository,
      these files must be in the repository as well. NOTA BENE:
      All changes MUST GO TO *.tex or *.def FILES, NOT to these files!
      Also note that the "make doc" machinery produces also *.xml files and
      latex2html converted html versions of latex files. I don't think they belong
      to the repository (latex files should maybe be replaced by md files)
  13. 14 Mar, 2018 1 commit
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  23. 29 Jul, 2017 1 commit
    • degironc's avatar
      KS_Solvers directory has been created with three subdirectories: · 4636bca6
      degironc authored
      KS_Solvers/CG, KS_Solvers/Davidson, KS_Solvers/Davidson_RCI.
      Two are currently used by QE, the third one implements the Davidson
      diagonalization within the Reverse Communication Interface paradigm,
      courtesy of Micael Oliveira.
      KS_Solvers routines depend only on lower level libraries, notably UtilXlib, 
      LAXlib, (SCA)LAPACK, and BLAS.
      reorganization can be improved. For instance some duplicated routines like
      cdiaghg and rdiaghg could/should be moved in LAXlib. This could reduce the need
      to include  KS_Solvers directories in the link step of many codes.    
      Minimal changes to calling sequence have been made, essentially just adding
      h_psi,s_psi,g_psi and h_1psi,s_1psi routines names as arguments (with a
      specific calling sequence ihardcode inside the routines that agree with PWSCF one). 
      This could be avoided adopting the RCI paradigm.
      Compiled in serial and parallel, 177/182 pw tests passed (3 that were failing 
      even before on my laptop pw-berry, pw-langevin, pw-pawatom + 2 unknown==not tested), 
      12 /17 cp tests passed (some o2-us-para-pbe-X fail but the same was for the 
      original version)
      I assume the modified calling procedure is working and the problem lies somewhere else.
      Randomly tested some examples in pw, ph, pwcond and it seams to work.
      Please report any problem.
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13644 c92efa57-630b-4861-b058-cf58834340f0
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  30. 14 Nov, 2016 1 commit
  31. 23 Oct, 2016 1 commit
    • giannozz's avatar
      Minor cleanup of symmetry routines: · 40f28916
      giannozz authored
      1) the dependency upon module "extfield" via recently introduced "monopole" 
         variable made explicit in the call, with an optional variable
      2) the code doesn't stop any longer in case it doesn't manage to find
         symmetries, it just issue a warning, removes symmetry and proceeds
      Should be harmless but please check. All make.depend files updated.
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13114 c92efa57-630b-4861-b058-cf58834340f0
  32. 07 Oct, 2016 1 commit
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