1. 01 Aug, 2017 2 commits
  2. 31 Jul, 2017 11 commits
  3. 30 Jul, 2017 13 commits
  4. 29 Jul, 2017 2 commits
    • degironc's avatar
      remove some timing printing. · 1b33777c
      degironc authored
      intra_pool_comm (the parent_comm of intra_bgrp_comm) should be the first argument
      of set_mpi_comm_4_XX routines.
      
      
      
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13645 c92efa57-630b-4861-b058-cf58834340f0
      1b33777c
    • 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
  5. 28 Jul, 2017 9 commits
  6. 27 Jul, 2017 3 commits