Commit 1d6cbf7a authored by Victor's avatar Victor
Browse files

Merge branch 'master' into 'May2017'

Master

See merge request !1
parents 17f6de96 d40f052c
......@@ -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)
......
......@@ -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
......
......@@ -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)') '+---------------------------------------------+'
......
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