1. 27 Feb, 2019 1 commit
  2. 22 Feb, 2019 1 commit
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  4. 14 Feb, 2019 1 commit
  5. 31 Jan, 2019 1 commit
    • 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
      814c3d56
  6. 26 Jan, 2019 1 commit
  7. 17 Dec, 2018 1 commit
  8. 30 Oct, 2018 1 commit
    • Iurii Timrov's avatar
      1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, · 52a67b19
      Iurii Timrov authored
      I. Timrov, B. Himmetoglu, N. Marzari, M. Cococcioni). The code was ported
      from QE 5.0.2 to the latest version of QE, by I. Timrov with the help of
      A. Floris and M. Cococcioni. Many thanks for the discussions with P. Giannozzi,
      P. Delugas, A. Dal Corso, M. Calandra, L. Paulatto about various issues
      during the porting. Sorry if I forgot to mention someone.
      2) Some small modifications in the HP code in order to be consistent
      with the porting of PHonon+U and changes in LR_Modules.
      52a67b19
  9. 14 Aug, 2018 1 commit
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  21. 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
      4636bca6
  22. 26 Jul, 2017 1 commit
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  26. 21 Dec, 2016 1 commit
  27. 06 Dec, 2016 2 commits
  28. 24 Nov, 2016 1 commit
  29. 23 Nov, 2016 1 commit
  30. 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
      40f28916
  31. 09 Oct, 2016 1 commit
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