Merge branch 'master' into 'May2017'

Master

See merge request !1

src/ELSI/doc/mainpage.md

@@ -11,7 +11,7 @@ The libraries supported and enhanced in ELSI are:
 
 * <a href="http://elpa.mpcdf.mpg.de">ELPA</a> (the Eigenvalue SoLvers for Petaflop-Applications)
 
-* <a href="http://esl.cecam.org/mediawiki/index.php/LibOMM">libOMM</a> (the Orbital Minimization Method)
+* <a href="http://esl.cecam.org/LibOMM">libOMM</a> (the Orbital Minimization Method)
 
 * <a href="http://pexsi.org">PEXSI</a> (the Pole EXpansion and Selected Inversion method)
 

src/ELSI/src/elsi_interface.f90

@@ -828,7 +828,6 @@ subroutine elsi_ev_complex(elsi_h,H_in,S_in,e_val_out,e_vec_out)
          call elsi_set_eigenvalue(elsi_h,e_val_out)
 
          ! Solve eigenvalue problem
-if(elsi_h%myid == 0) print *,elsi_h%ovlp_complex
          if(elsi_h%parallel_mode == SINGLE_PROC) then
             call elsi_solve_evp_elpa_sp(elsi_h)
          else ! Multi-proc

src/libOMM/libOMM/src/omm.F90

@@ -64,7 +64,8 @@ subroutine omm(m,n,H,S,new_S,e_min,D_min,calc_ED,eta,C_min,init_C,T,scale_T,flav
   integer :: l
   integer :: seed
   integer :: icg ! CG step num.
-  integer :: n_step_max=100 ! max. num. steps for CG minimization
+  integer :: n_step_max=100
+  integer :: n_step_max2
 
   real(dp) :: rn(2)
   real(dp) :: el
@@ -423,10 +424,18 @@ subroutine omm(m,n,H,S,new_S,e_min,D_min,calc_ED,eta,C_min,init_C,T,scale_T,flav
     write(log_unit,'(a)') '+---------------------------------------------+'
     if (long_out) write(log_unit,'(a)') '|             e_min            e_diff         |'
   end if
+
   icg=0
+
+  if(floor(2147395600.0_dp/m)>n) then
+    n_step_max2=2147395600
+  else
+    n_step_max2=m*n-1
+  endif
+
   do i=1,n_step_max
     lambda=0.0_dp
-    do j=1,m*n-1
+    do j=1,n_step_max2
       if (use_precon) then
         call m_add(PG,'n',D,1.0_dp,lambda)
       else
@@ -541,7 +550,7 @@ subroutine omm(m,n,H,S,new_S,e_min,D_min,calc_ED,eta,C_min,init_C,T,scale_T,flav
     end do
     if (conv) exit
   end do
-  if (i>n_step_max) then
+  if (.not.conv) then
     if (mpi_rank==0) write(log_unit,'(a)') '| WARNING: OMM failed to converge!            |'
   end if
   if ((mpi_rank==0) .and. long_out) write(log_unit,'(a)') '+---------------------------------------------+'