Merge pull request #500 from sjhong6230/chkpt

Fixed bug in writing checkpoint file in parallel mode
wannier-developers · Jun 24, 2024 · 829f9f6 · 829f9f6
2 parents cf7f915 + e73b482
commit 829f9f6
Showing 1 changed file with 2 additions and 6 deletions.
diff --git a/src/wannier_prog.F90 b/src/wannier_prog.F90
@@ -645,19 +645,15 @@ subroutine write_chkpt(common_data, label, istdout, istderr, ierr)
       return
     endif
 
-    u(:, :, :) = 0.d0
-    uopt(:, :, :) = 0.d0
+    u(:, :, :) = common_data%u_matrix
+    uopt(:, :, :) = common_data%u_opt
     m(:, :, :, :) = 0.d0
 
     do ikl = 1, nkrank
       ikg = global_k(ikl)
-      u(:, :, ikg) = common_data%u_matrix(:, :, ikl)
-      uopt(:, :, ikg) = common_data%u_opt(:, :, ikl)
       m(:, :, :, ikg) = common_data%m_matrix_local(1:nw, 1:nw, :, ikl)
     enddo
 
-    call comms_reduce(u(1, 1, 1), nw*nw*nk, 'SUM', error, common_data%comm)
-    call comms_reduce(uopt(1, 1, 1), nb*nw*nk, 'SUM', error, common_data%comm)
     call comms_reduce(m(1, 1, 1, 1), nw*nw*nn*nk, 'SUM', error, common_data%comm)
     if (allocated(error)) then
       call prterr(error, ierr, istdout, istderr, common_data%comm)