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reduced synchronization in davidson_process
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@ -17,6 +17,7 @@ subroutine davidson_process(blockb, blocke, vt, st)
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integer(bit_kind) :: sorted_i(N_int)
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double precision :: s2, hij
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integer, external :: omp_get_thread_num
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double precision, allocatable :: locals(:,:), localv(:,:)
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provide dav_det dav_ut shortcut_
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!useless calls not to provide in the parallel section
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@ -25,9 +26,15 @@ subroutine davidson_process(blockb, blocke, vt, st)
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!!!!!
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do sh = blockb, blocke
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP PARALLEL &
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!$OMP default(none) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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!$OMP private(i,j,sh2, locals, localv, exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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allocate(locals(N_states_diag, shortcut_(sh+1,1) - shortcut_(sh,1)))
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allocate(localv(N_states_diag, shortcut_(sh+1,1) - shortcut_(sh,1)))
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locals = 0d0
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localv = 0d0
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!$OMP DO
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do sh2=1,sh
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exa = 0
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do ni=1,N_int
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@ -57,21 +64,41 @@ subroutine davidson_process(blockb, blocke, vt, st)
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if(ext <= 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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!$OMP CRITICAL
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do istate=1,N_states_diag
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vt (istate,org_i) += hij*dav_ut(istate,org_j)
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st (istate,org_i) += s2*dav_ut(istate,org_j)
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vt (istate,org_j) += hij*dav_ut(istate,org_i)
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st (istate,org_j) += s2*dav_ut(istate,org_i)
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enddo
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!$OMP END CRITICAL
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if(sh == sh2) then
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!$OMP CRITICAL
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do istate=1,N_states_diag
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localv (istate,i+1-shortcut_(sh,1)) += hij*dav_ut(istate,org_j)
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locals (istate,i+1-shortcut_(sh,1)) += s2*dav_ut(istate,org_j)
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vt (istate,org_j) += hij*dav_ut(istate,org_i)
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st (istate,org_j) += s2*dav_ut(istate,org_i)
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enddo
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!$OMP END CRITICAL
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else
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do istate=1,N_states_diag
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localv (istate,i+1-shortcut_(sh,1)) += hij*dav_ut(istate,org_j)
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locals (istate,i+1-shortcut_(sh,1)) += s2*dav_ut(istate,org_j)
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vt (istate,org_j) += hij*dav_ut(istate,org_i)
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st (istate,org_j) += s2*dav_ut(istate,org_i)
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enddo
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end if
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endif
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP ENDDO
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!$OMP CRITICAL
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do i=1,shortcut_(sh+1,1) - shortcut_(sh,1)
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do istate=1,N_states_diag
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vt(istate, sort_idx_(shortcut_(sh,1) - 1 + i, 1)) += localv(istate,i)
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st(istate, sort_idx_(shortcut_(sh,1) - 1 + i, 1)) += locals(istate,i)
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end do
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end do
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!$OMP END CRITICAL
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!$OMP END PARALLEL
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enddo
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do sh=blockb,min(blocke, shortcut_(0,2))
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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