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https://github.com/LCPQ/quantum_package
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Removed OpenMP in davidson
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@ -63,7 +63,10 @@ subroutine run_wf
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print *, 'Davidson'
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call davidson_miniserver_get()
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call davidson_slave_tcp(0)
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call davidson_slave_tcp(i)
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!$OMP END PARALLEL
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print *, 'Davidson done'
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endif
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@ -16,7 +16,6 @@ subroutine davidson_process(blockb, blocke, vt, st)
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integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
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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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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 +24,6 @@ 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 shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=1,sh
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exa = 0
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do ni=1,N_int
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@ -57,25 +53,23 @@ subroutine davidson_process(blockb, blocke, vt, st)
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if(ext <= 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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!$OMP CRITICAL
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
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! call daxpy(N_states_diag,hij,dav_ut(1,org_i),1,vt(1,org_j),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_i),1,st(1,org_j),1)
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do istate=1,N_states_diag
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vt(istate,org_i) = vt(istate,org_i) + hij*dav_ut(istate,org_j)
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st(istate,org_i) = st(istate,org_i) + s2 *dav_ut(istate,org_j)
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vt(istate,org_j) = vt(istate,org_j) + hij*dav_ut(istate,org_i)
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st(istate,org_j) = st(istate,org_j) + s2 *dav_ut(istate,org_i)
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enddo
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!$OMP END CRITICAL
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endif
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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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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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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org_i = sort_idx_(i,2)
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@ -88,20 +82,22 @@ subroutine davidson_process(blockb, blocke, vt, st)
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if(ext == 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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!$OMP CRITICAL
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
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! call daxpy(N_states_diag,hij,dav_ut(1,org_i),1,vt(1,org_j),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_i),1,st(1,org_j),1)
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do istate=1,N_states_diag
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vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*dav_ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*dav_ut(istate,org_i)
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enddo
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!$OMP END CRITICAL
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end if
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end do
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end do
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enddo
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!$OMP END PARALLEL DO
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enddo
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end subroutine
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@ -299,6 +295,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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taskn = 0
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end if
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end do
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end subroutine
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@ -453,7 +450,6 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
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double precision , intent(inout) :: v0(LDA, N_states_diag)
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double precision , intent(inout) :: s0(LDA, N_states_diag)
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integer, external :: davidson_miniserver_run, davidson_slave_inproc_omp
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call zmq_set_running(zmq_to_qp_run_socket)
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zmq_collector = new_zmq_to_qp_run_socket()
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@ -462,21 +458,26 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
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PROVIDE nproc
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i = pthread_create ( pthread_miniserver, davidson_miniserver_run )
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i = pthread_create ( pthread_slave, davidson_slave_inproc_omp )
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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call davidson_miniserver_end()
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i = pthread_join(pthread_miniserver)
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i = pthread_join(pthread_slave)
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!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i)
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i = omp_get_thread_num()
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if (i == 0 ) then
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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call davidson_miniserver_end()
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else if (i == 1 ) then
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call davidson_miniserver_run ()
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else
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call davidson_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
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end subroutine
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integer function davidson_miniserver_run()
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subroutine davidson_miniserver_run()
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) responder
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@ -503,7 +504,6 @@ integer function davidson_miniserver_run()
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enddo
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rc = f77_zmq_close(responder)
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davidson_miniserver_run = 0
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end subroutine
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