subroutine mrsc2_dressing_slave_tcp(i) implicit none integer, intent(in) :: i BEGIN_DOC ! Task for parallel MR-SC2 END_DOC call mrsc2_dressing_slave(0,i) end subroutine mrsc2_dressing_slave_inproc(i) implicit none integer, intent(in) :: i BEGIN_DOC ! Task for parallel MR-SC2 END_DOC call mrsc2_dressing_slave(1,i) end subroutine mrsc2_dressing_slave(thread,iproc) use f77_zmq implicit none BEGIN_DOC ! Task for parallel MR-SC2 END_DOC integer, intent(in) :: thread, iproc ! integer :: j,l integer :: rc integer :: worker_id, task_id character*(512) :: task integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_push_socket integer(ZMQ_PTR) :: zmq_socket_push double precision, allocatable :: delta(:,:,:) integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2 integer :: idx(N_det_non_ref, 2), n(2) integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn logical :: ok double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states) double precision :: contrib, wall, iwall, dleat(N_states,N_det_non_ref,2) integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp logical, external :: is_in_wavefunction, isInCassd, detEq integer :: komon(0:N_det_non_ref) logical :: komoned zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_push = new_zmq_push_socket(thread) call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) allocate (delta(N_states,0:N_det_non_ref, 2)) do call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) if (task_id == 0) exit read (task,*) i_I, J, k1, k2 do i_state=1, N_states ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state) cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state) end do !delta = 0.d0 n = 0 delta(:,0,:) = 0d0 delta(:,:nlink(J),1) = 0d0 delta(:,:nlink(i_I),2) = 0d0 komon(0) = 0 komoned = .false. do kk = k1, k2 k = det_cepa0_idx(linked(kk, i_I)) blok = blokMwen(kk, i_I) call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int) if(J /= i_I) then call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int) if(.not. ok) cycle l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int) if(l == -1) cycle ll = cepa0_shortcut(blok)-1+l l = det_cepa0_idx(ll) ll = child_num(ll, J) else l = k ll = kk end if if(.not. komoned) then m = 0 m2 = 0 do while(m < nlink(i_I) .and. m2 < nlink(J)) m += 1 m2 += 1 if(linked(m, i_I) < linked(m2, J)) then m2 -= 1 cycle else if(linked(m, i_I) > linked(m2, J)) then m -= 1 cycle end if i = det_cepa0_idx(linked(m, i_I)) if(h_(J,i) == 0.d0) cycle if(h_(i_I,i) == 0.d0) cycle ok = .false. do i_state=1, N_states if(lambda_mrcc(i_state, i) /= 0d0) then ok = .true. exit end if end do if(.not. ok) cycle ! komon(0) += 1 kn = komon(0) komon(kn) = i ! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int) ! if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int) ! if(I_i == J) phase_Ii = phase_Ji do i_state = 1,N_states dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i) dleat(i_state, kn, 1) = dkI dleat(i_state, kn, 2) = dkI end do end do komoned = .true. end if do m = 1, komon(0) i = komon(m) call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int) if(.not. ok) cycle if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then ! if(is_in_wavefunction(det_tmp, N_int)) cycle cycle end if !if(isInCassd(det_tmp, N_int)) cycle do i_state = 1, N_states if(lambda_mrcc(i_state, i) == 0d0) cycle ! call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int) contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al ! if(l /= det_cepa0_idx(linked(ll, J))) stop "SPTPqsdT" delta(i_state,ll,1) += contrib if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state) endif if(I_i == J) cycle ! call get_excitation(det_tmp,psi_non_ref(1,1,k),exc_IJ,degree2,phase_al,N_int) ! cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state) contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al ! if(k /= linked(kk, I_i)) stop "SPTPT" delta(i_state,kk,2) += contrib !delta(i_state,det_cepa0_idx(k),2) += contrib if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state) end if enddo !i_state end do ! while end do ! kk call push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id) call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) ! end if enddo deallocate(delta) call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) end subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id) use f77_zmq implicit none BEGIN_DOC ! Push integrals in the push socket END_DOC integer, intent(in) :: i_I, J integer(ZMQ_PTR), intent(in) :: zmq_socket_push double precision :: delta(N_states, 0:N_det_non_ref, 2) integer, intent(in) :: task_id integer :: rc , i_state, i, kk, li integer :: idx(N_det_non_ref,2), n(2) logical :: ok rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE) if (rc /= 4) then print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)' stop 'error' endif rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE) if (rc /= 4) then print *, irp_here, 'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)' stop 'error' endif do kk=1,2 n(kk)=0 if(kk == 1) li = nlink(j) if(kk == 2) li = nlink(i_I) do i=1, li ok = .false. do i_state=1,N_states if(delta(i_state, i, kk) /= 0d0) then ok = .true. exit end if end do if(ok) then n(kk) += 1 ! idx(n,kk) = i if(kk == 1) then idx(n(1),1) = det_cepa0_idx(linked(i, J)) else idx(n(2),2) = det_cepa0_idx(linked(i, i_I)) end if do i_state=1, N_states delta(i_state, n(kk), kk) = delta(i_state, i, kk) end do end if end do rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE) if (rc /= 4) then print *, irp_here, 'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)' stop 'error' endif if(n(kk) /= 0) then rc = f77_zmq_send( zmq_socket_push, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta(1,0,1) = delta_I delta(1,0,2) = delta_J if (rc /= (n(kk)+1)*8*N_states) then print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)' stop 'error' endif rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) if (rc /= n(kk)*4) then print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)' stop 'error' endif end if end do rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) if (rc /= 4) then print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' stop 'error' endif ! ! Activate is zmq_socket_push is a REQ ! integer :: idummy ! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) ! if (rc /= 4) then ! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' ! stop 'error' ! endif end subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id) use f77_zmq implicit none BEGIN_DOC ! Push integrals in the push socket END_DOC integer(ZMQ_PTR), intent(in) :: zmq_socket_pull integer, intent(out) :: i_I, J, n(2) double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2) integer, intent(out) :: task_id integer :: rc , i, kk integer,intent(out) :: idx(N_det_non_ref, 2) logical :: ok rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE) if (rc /= 4) then print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)' stop 'error' endif rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE) if (rc /= 4) then print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)' stop 'error' endif do kk = 1, 2 rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE) if (rc /= 4) then print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)' stop 'error' endif if(n(kk) /= 0) then rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) if (rc /= (n(kk)+1)*8*N_states) then print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)' stop 'error' endif rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) if (rc /= n(kk)*4) then print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, n(kk)*4, ZMQ_SNDMORE)' stop 'error' endif end if end do rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) if (rc /= 4) then print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' stop 'error' endif ! ! Activate is zmq_socket_pull is a REP ! integer :: idummy ! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) ! if (rc /= 4) then ! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' ! stop 'error' ! endif end subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_) use f77_zmq implicit none BEGIN_DOC ! Collects results from the AO integral calculation END_DOC double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref) double precision,intent(inout) :: delta_ii_(N_states,N_det_ref) ! integer :: j,l integer :: rc double precision, allocatable :: delta(:,:,:) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket integer(ZMQ_PTR) :: zmq_socket_pull integer*8 :: control, accu integer :: task_id, more integer :: I_i, J, l, i_state, n(2), kk integer :: idx(N_det_non_ref,2) delta_ii_(:,:) = 0d0 delta_ij_(:,:,:) = 0d0 zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_pull = new_zmq_pull_socket() allocate ( delta(N_states,0:N_det_non_ref,2) ) more = 1 do while (more == 1) call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, task_id) do l=1, n(1) do i_state=1,N_states delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1) end do end do do l=1, n(2) do i_state=1,N_states delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2) end do end do ! ! do l=1,nlink(J) ! do i_state=1,N_states ! delta_ij_(i_state,det_cepa0_idx(linked(l,J)),i_I) += delta(i_state,l,1) ! delta_ij_(i_state,det_cepa0_idx(linked(l,i_I)),j) += delta(i_state,l,2) ! end do ! end do ! if(n(1) /= 0) then do i_state=1,N_states delta_ii_(i_state,i_I) += delta(i_state,0,1) end do end if if(n(2) /= 0) then do i_state=1,N_states delta_ii_(i_state,J) += delta(i_state,0,2) end do end if if (task_id /= 0) then call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) endif enddo print *, "-------------" , delta_ii_(1,:) print *, "dfdf", delta_ij_(1,10,:) deallocate( delta ) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_pull_socket(zmq_socket_pull) end BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ] &BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ] implicit none integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2 integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot ! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:) logical :: ok double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states) double precision :: contrib, wall, iwall ! , searchance(N_det_ref) integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp logical, external :: is_in_wavefunction, isInCassd, detEq character*(512) :: task integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer :: KKsize = 1000000 ! -459.6346665282306 ! -459.6346665282306 call new_parallel_job(zmq_to_qp_run_socket,'mrsc2') call wall_time(iwall) ! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref)) ! searchance = 0d0 ! do J = 1, N_det_ref ! nlink(J) = 0 ! do blok=1,cepa0_shortcut(0) ! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 ! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int) ! if(degree <= 2) then ! nlink(J) += 1 ! linked(nlink(J),J) = k ! blokMwen(nlink(J),J) = blok ! searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok))) ! end if ! end do ! end do ! end do ! stop nzer = 0 ntot = 0 do nex = 3, 0, -1 print *, "los ",nex do I_s = N_det_ref, 1, -1 ! if(mod(I_s,1) == 0) then ! call wall_time(wall) ! wall = wall-iwall ! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall ! end if do J_s = 1, I_s call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int) if(degree /= nex) cycle if(nex == 3) nzer = nzer + 1 ntot += 1 ! if(degree > 3) then ! deg += 1 ! cycle ! else if(degree == -10) then ! KKsize = 100000 ! else ! KKsize = 1000000 ! end if if(searchance(I_s) < searchance(J_s)) then i_I = I_s J = J_s else i_I = J_s J = I_s end if KKsize = nlink(1) if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0)) !if(KKsize == 0) stop "ZZEO" do kk = 1 , nlink(i_I), KKsize write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I))) call add_task_to_taskserver(zmq_to_qp_run_socket,task) end do ! do kk = 1 , nlink(i_I) ! k = linked(kk,i_I) ! blok = blokMwen(kk,i_I) ! write(task,*) I_i, J, k, blok ! call add_task_to_taskserver(zmq_to_qp_run_socket,task) ! ! enddo !kk enddo !J enddo !I end do ! nex print *, "tasked" ! integer(ZMQ_PTR) ∷ collector_thread ! external ∷ ao_bielec_integrals_in_map_collector ! rc = pthread_create(collector_thread, mrsc2_dressing_collector) print *, nzer, ntot, float(nzer) / float(ntot) provide nproc !$OMP PARALLEL DEFAULT(none) SHARED(delta_ii_old,delta_ij_old) PRIVATE(i) NUM_THREADS(nproc+1) i = omp_get_thread_num() if (i==0) then call mrsc2_dressing_collector(delta_ii_old,delta_ij_old) else call mrsc2_dressing_slave_inproc(i) endif !$OMP END PARALLEL ! rc = pthread_join(collector_thread) call end_parallel_job(zmq_to_qp_run_socket, 'mrsc2') END_PROVIDER