634 lines
20 KiB
Fortran
634 lines
20 KiB
Fortran
subroutine mrsc2_dressing_slave_tcp(i)
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implicit none
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integer, intent(in) :: i
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BEGIN_DOC
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! Task for parallel MR-SC2
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END_DOC
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call mrsc2_dressing_slave(0,i)
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end
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subroutine mrsc2_dressing_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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BEGIN_DOC
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! Task for parallel MR-SC2
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END_DOC
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call mrsc2_dressing_slave(1,i)
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end
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subroutine mrsc2_dressing_slave(thread,iproc)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Task for parallel MR-SC2
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END_DOC
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integer, intent(in) :: thread, iproc
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! integer :: j,l
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integer :: rc
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integer :: worker_id, task_id
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character*(512) :: task
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
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integer, allocatable :: hp(:,:)
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integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, m, l, deg, ni, m2
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integer :: n(2)
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integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
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logical :: ok
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double precision :: phase_ia, phase_Ik, phase_Jl, phase_Ji, phase_la, phase_ka, phase_tmp
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double precision :: Hka, Hla, Ska, Sla, tmp
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double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
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double precision :: contrib, contrib_s2, wall, iwall
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ, exc
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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logical, external :: is_in_wavefunction
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integer,allocatable :: komon(:)
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logical :: komoned
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integer, external :: connect_to_taskserver, disconnect_from_taskserver
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!double precision, external :: get_dij
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integer, external :: add_task_to_taskserver
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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return
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endif
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zmq_socket_push = new_zmq_push_socket(thread)
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allocate (delta(N_states,0:N_det_non_ref, 2))
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allocate (delta_s2(N_states,0:N_det_non_ref, 2))
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allocate(komon(0:N_det_non_ref))
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allocate(hp(2,N_det_non_ref))
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do i=1,N_det_non_ref
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call getHP(psi_non_ref(1,1,i), HP(1,i), HP(2,i), N_int)
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end do
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do
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integer, external :: get_task_from_taskserver
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if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then
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exit
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endif
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if (task_id == 0) exit
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read (task,*) i_I, J, k1, k2
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do i_state=1, N_states
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ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
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cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
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end do
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!delta = 0.d0
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!delta_s2 = 0.d0
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n = 0
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delta(:,0,:) = 0d0
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delta(:,:nlink(J),1) = 0d0
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delta(:,:nlink(i_I),2) = 0d0
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delta_s2(:,0,:) = 0d0
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delta_s2(:,:nlink(J),1) = 0d0
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delta_s2(:,:nlink(i_I),2) = 0d0
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komon(0) = 0
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komoned = .false.
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do kk = k1, k2
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k = det_cepa0_idx(linked(kk, i_I))
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blok = blokMwen(kk, i_I)
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,deg,phase_Ik,N_int)
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if(J /= i_I) then
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call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
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if(.not. ok) cycle
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l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
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if(l == -1) cycle
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ll = cepa0_shortcut(blok)-1+l
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l = det_cepa0_idx(ll)
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ll = child_num(ll, J)
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else
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l = k
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ll = kk
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end if
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if(.not. komoned) then
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m = 0
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m2 = 0
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do while(m < nlink(i_I) .and. m2 < nlink(J))
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m += 1
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m2 += 1
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if(linked(m, i_I) < linked(m2, J)) then
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m2 -= 1
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cycle
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else if(linked(m, i_I) > linked(m2, J)) then
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m -= 1
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cycle
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end if
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i = det_cepa0_idx(linked(m, i_I))
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if(h_cache(J,i) == 0.d0) cycle
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if(h_cache(i_I,i) == 0.d0) cycle
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komon(0) += 1
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kn = komon(0)
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komon(kn) = i
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end do
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komoned = .true.
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end if
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do m = 1, komon(0)
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i = komon(m)
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call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
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if(.not. ok) cycle
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if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
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if(is_in_wavefunction(det_tmp, N_int)) cycle
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end if
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call i_h_j_phase_out(psi_non_ref(1,1,i), det_tmp, N_int, tmp, phase_ia,exc, deg)
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call i_h_j_phase_out(psi_ref(1,1,i_I), psi_non_ref(1,1,k), N_int, tmp, phase_ik,exc, deg)
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call i_h_j_phase_out(psi_non_ref(1,1,l), det_tmp, N_int, Hla, phase_la,exc,deg)
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call get_s2(psi_non_ref(1,1,l), det_tmp, N_int, Sla)
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do i_state = 1, N_states
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contrib = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Hla * phase_ia * phase_ik
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contrib_s2 = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Sla *phase_ia * phase_ik
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delta(i_state,ll,1) += contrib
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delta_s2(i_state,ll,1) += contrib_s2
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
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delta_s2(i_state,0,1) -= contrib_s2 * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
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endif
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if(I_i == J) cycle
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call i_h_j_phase_out(psi_non_ref(1,1,k), det_tmp, N_int, Hka, phase_ka,exc,deg)
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call get_s2(psi_non_ref(1,1,k), det_tmp, N_int, Ska)
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call i_h_j_phase_out(psi_ref(1,1,J), psi_non_ref(1,1,l), N_int, tmp, phase_jl,exc, deg)
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contrib = dij(J, l, i_state) * dij(J, i, i_state) * Hka* phase_ia * phase_jl
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contrib_s2 = dij(J, l, i_state) * dij(J, i, i_state) * Ska*phase_ia*phase_jl
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delta(i_state,kk,2) += contrib
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delta_s2(i_state,kk,2) += contrib_s2
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if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
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delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
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delta_s2(i_state,0,2) -= contrib_s2 * cj_inv(i_state) * psi_non_ref_coef(k,i_state)
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end if
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enddo !i_state
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end do ! while
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end do ! kk
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call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
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integer, external :: task_done_to_taskserver
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if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
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stop 'Unable to send task_done to server'
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endif
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enddo
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deallocate(delta)
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) == -1) then
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continue
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endif
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_push_socket(zmq_socket_push,thread)
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end
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subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push integrals in the push socket
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END_DOC
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integer, intent(in) :: i_I, J
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
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double precision,intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
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integer, intent(in) :: task_id
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integer :: rc , i_state, i, kk, li
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integer,allocatable :: idx(:,:)
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integer :: n(2)
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logical :: ok
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allocate(idx(N_det_non_ref,2))
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rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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do kk=1,2
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n(kk)=0
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if(kk == 1) li = nlink(j)
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if(kk == 2) li = nlink(i_I)
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do i=1, li
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ok = .false.
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do i_state=1,N_states
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if(delta(i_state, i, kk) /= 0d0) then
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ok = .true.
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exit
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end if
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end do
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if(ok) then
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n(kk) += 1
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! idx(n,kk) = i
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if(kk == 1) then
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idx(n(1),1) = det_cepa0_idx(linked(i, J))
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else
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idx(n(2),2) = det_cepa0_idx(linked(i, i_I))
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end if
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do i_state=1, N_states
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delta(i_state, n(kk), kk) = delta(i_state, i, kk)
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end do
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end if
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end do
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rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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if(n(kk) /= 0) then
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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
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if (rc /= (n(kk)+1)*8*N_states) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta_s2(1,0,1) = delta_I delta_s2(1,0,2) = delta_J
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if (rc /= (n(kk)+1)*8*N_states) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
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if (rc /= n(kk)*4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)'
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stop 'error'
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endif
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end if
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end do
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
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stop 'error'
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endif
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! Activate is zmq_socket_push is a REQ
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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integer :: idummy
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rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
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stop 'error'
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endif
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IRP_ENDIF
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end
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subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Push integrals in the push socket
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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integer, intent(out) :: i_I, J, n(2)
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double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2)
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double precision, intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2)
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integer, intent(out) :: task_id
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integer :: rc , i, kk
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integer,intent(inout) :: idx(N_det_non_ref,2)
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logical :: ok
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rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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do kk = 1, 2
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rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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if(n(kk) /= 0) then
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rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
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if (rc /= (n(kk)+1)*8*N_states) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE)
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if (rc /= (n(kk)+1)*8*N_states) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)
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if (rc /= n(kk)*4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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end if
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end do
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
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stop 'error'
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endif
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! Activate is zmq_socket_pull is a REP
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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integer :: idummy
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rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)'
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stop 'error'
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endif
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IRP_ENDIF
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end
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subroutine mrsc2_dressing_collector(zmq_socket_pull,delta_ii_,delta_ij_,delta_ii_s2_,delta_ij_s2_)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Collects results from the AO integral calculation
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END_DOC
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double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
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double precision,intent(inout) :: delta_ii_(N_states,N_det_ref)
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double precision,intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref)
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double precision,intent(inout) :: delta_ii_s2_(N_states,N_det_ref)
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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! integer :: j,l
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integer :: rc
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double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer*8 :: control, accu
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integer :: task_id, more
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integer :: I_i, J, l, i_state, n(2), kk
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integer,allocatable :: idx(:,:)
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delta_ii_(:,:) = 0d0
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delta_ij_(:,:,:) = 0d0
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delta_ii_s2_(:,:) = 0d0
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delta_ij_s2_(:,:,:) = 0d0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) )
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allocate(idx(N_det_non_ref,2))
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more = 1
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do while (more == 1)
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call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id)
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do l=1, n(1)
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do i_state=1,N_states
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delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1)
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delta_ij_s2_(i_state,idx(l,1),i_I) += delta_s2(i_state,l,1)
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end do
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end do
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do l=1, n(2)
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do i_state=1,N_states
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delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2)
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delta_ij_s2_(i_state,idx(l,2),J) += delta_s2(i_state,l,2)
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end do
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end do
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if(n(1) /= 0) then
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do i_state=1,N_states
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delta_ii_(i_state,i_I) += delta(i_state,0,1)
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delta_ii_s2_(i_state,i_I) += delta_s2(i_state,0,1)
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end do
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end if
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if(n(2) /= 0) then
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do i_state=1,N_states
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delta_ii_(i_state,J) += delta(i_state,0,2)
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delta_ii_s2_(i_state,J) += delta_s2(i_state,0,2)
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end do
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end if
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if (task_id /= 0) then
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integer, external :: zmq_delete_task
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if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
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stop 'Unable to delete task'
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endif
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endif
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enddo
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deallocate( delta, delta_s2 )
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end
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BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_s2_old, (N_states,N_det_ref) ]
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implicit none
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integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
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integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot
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! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:)
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logical :: ok
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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)
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double precision :: contrib, wall, iwall ! , searchance(N_det_ref)
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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logical, external :: is_in_wavefunction, isInCassd, detEq
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character*(512) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer :: KKsize = 1000000
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'mrsc2')
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call wall_time(iwall)
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! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
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! searchance = 0d0
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! do J = 1, N_det_ref
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! nlink(J) = 0
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! do blok=1,cepa0_shortcut(0)
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! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
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! if(degree <= 2) then
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! nlink(J) += 1
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! linked(nlink(J),J) = k
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! blokMwen(nlink(J),J) = blok
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! searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
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! end if
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! end do
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! end do
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! end do
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! stop
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nzer = 0
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ntot = 0
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do nex = 3, 0, -1
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print *, "los ",nex
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do I_s = N_det_ref, 1, -1
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! if(mod(I_s,1) == 0) then
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! call wall_time(wall)
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! wall = wall-iwall
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! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
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! end if
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do J_s = 1, I_s
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call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int)
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if(degree /= nex) cycle
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if(nex == 3) nzer = nzer + 1
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ntot += 1
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! if(degree > 3) then
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! deg += 1
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! cycle
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! else if(degree == -10) then
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! KKsize = 100000
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! else
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! KKsize = 1000000
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! end if
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if(searchance(I_s) < searchance(J_s)) then
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i_I = I_s
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J = J_s
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else
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i_I = J_s
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J = I_s
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end if
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KKsize = nlink(1)
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if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0))
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!if(KKsize == 0) stop "ZZEO"
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do kk = 1 , nlink(i_I), KKsize
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write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I)))
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if (add_task_to_taskserver(zmq_to_qp_run_socket,task) == -1) then
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stop 'Unable to add task to task server'
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endif
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end do
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! do kk = 1 , nlink(i_I)
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! k = linked(kk,i_I)
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! blok = blokMwen(kk,i_I)
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! write(task,*) I_i, J, k, blok
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! if (add_task_to_taskserver(zmq_to_qp_run_socket,task) == -1) then
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! stop 'Unable to add task to task server'
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! endif
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!
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! enddo !kk
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enddo !J
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enddo !I
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end do ! nex
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print *, "tasked"
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! integer(ZMQ_PTR) ∷ collector_thread
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! external ∷ ao_bielec_integrals_in_map_collector
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! rc = pthread_create(collector_thread, mrsc2_dressing_collector)
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print *, nzer, ntot, float(nzer) / float(ntot)
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provide nproc
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!$OMP PARALLEL DEFAULT(none) &
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!$OMP SHARED(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old,zmq_socket_pull)&
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!$OMP PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call mrsc2_dressing_collector(zmq_socket_pull,delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old)
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else
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call mrsc2_dressing_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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! rc = pthread_join(collector_thread)
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'mrsc2')
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END_PROVIDER
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