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https://github.com/LCPQ/quantum_package
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mrcc_zmq updated for recent changes
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@ -925,7 +925,6 @@ end
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E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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!errr = errr / 2d0
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if(errr /= 0d0) then
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errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
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else
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@ -934,7 +933,7 @@ end
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relative_error = errr
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print *, "RELATIVE ERROR", relative_error
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call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(relative_error))
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!errr =
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mrcc_previous_E(:) = mrcc_E0_denominator(:)
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do i=N_det_non_ref,1,-1
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delta_ii_mrcc_zmq(:,1) -= delta_ij_mrcc_zmq(:, i, 1) / psi_ref_coef(1,1) * psi_non_ref_coef(i, 1)
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@ -950,7 +949,6 @@ END_PROVIDER
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use bitmasks
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implicit none
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integer :: i, j, i_state
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
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if(mrmode == 4) then
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do i = 1, N_det_ref
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@ -516,7 +516,7 @@ end
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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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integer, external :: add_task_to_taskserver
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'mrsc2')
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@ -1,80 +0,0 @@
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! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /home/garniron/quantum_package/src/mrcepa0/EZFIO.cfg
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BEGIN_PROVIDER [ logical, perturbative_triples ]
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implicit none
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BEGIN_DOC
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! Compute perturbative contribution of the Triples
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_perturbative_triples(has)
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if (has) then
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call ezfio_get_mrcepa0_perturbative_triples(perturbative_triples)
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else
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print *, 'mrcepa0/perturbative_triples not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
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implicit none
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BEGIN_DOC
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! Threshold on the convergence of the dressed CI energy
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_thresh_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcepa0_thresh_dressed_ci(thresh_dressed_ci)
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else
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print *, 'mrcepa0/thresh_dressed_ci not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
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implicit none
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BEGIN_DOC
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! Maximum number of dressed CI iterations
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_n_it_max_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcepa0_n_it_max_dressed_ci(n_it_max_dressed_ci)
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else
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print *, 'mrcepa0/n_it_max_dressed_ci not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, lambda_type ]
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implicit none
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BEGIN_DOC
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! lambda type
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_mrcepa0_lambda_type(has)
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if (has) then
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call ezfio_get_mrcepa0_lambda_type(lambda_type)
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else
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print *, 'mrcepa0/lambda_type not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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@ -5,7 +5,7 @@ END_PROVIDER
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subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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use dress_types
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!use dress_types
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use f77_zmq
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implicit none
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@ -24,14 +24,14 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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double precision, external :: omp_get_wtime
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double precision :: time
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double precision :: w(N_states)
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double precision :: w!(N_states)
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integer, external :: add_task_to_taskserver
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral mrcc_weight psi_selectors
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w(:) = 0.d0
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w(mrcc_stoch_istate) = 1.d0
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w = 0.d0
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w = 1.d0
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call update_psi_average_norm_contrib(w)
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@ -48,7 +48,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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integer, external :: zmq_set_running
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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@ -98,7 +98,6 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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stop 'Unable to add task to task server'
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endif
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endif
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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@ -107,7 +106,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call mrcc_collector(zmq_socket_pull,E(mrcc_stoch_istate), relative_error, delta, delta_s2, mrcc)
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call mrcc_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, mrcc)
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else
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call mrcc_slave_inproc(i)
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@ -152,7 +151,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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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(ZMQ_PTR) :: zmq_socket_pull
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!integer(ZMQ_PTR) :: zmq_socket_pull
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integer :: more
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integer :: i, j, k, i_state, N, ntask
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@ -167,6 +166,8 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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logical, allocatable :: actually_computed(:)
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integer :: total_computed
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delta = 0d0
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delta_s2 = 0d0
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allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
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allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
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allocate(delta_loc(N_states, N_det_non_ref, 2))
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@ -191,7 +192,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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actually_computed = .false.
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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!zmq_socket_pull = new_zmq_pull_socket()
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allocate(task_id(N_det_generators), ind(1))
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more = 1
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if (time0 < 0.d0) then
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@ -262,7 +263,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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do i=2,N_det_generators
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if(.not. actually_computed(mrcc_jobs(i))) then
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print *, "first not comp", i
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cur_cp = done_cp_at(i-1)
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exit
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end if
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@ -303,7 +303,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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print *, irp_here, ': Error in sending abort signal (2)'
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endif
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endif
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else
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if (cur_cp > old_cur_cp) then
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old_cur_cp = cur_cp
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@ -316,7 +315,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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end do pullLoop
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if(total_computed == N_det_generators) then
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print *, "TOTALLY COMPUTED"
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delta = 0d0
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delta_s2 = 0d0
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do i=comb_teeth+1,0,-1
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@ -325,22 +323,17 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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end do
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else
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delta = cp(:,:,cur_cp,1)
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delta_s2 = cp(:,:,cur_cp,2)
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do i=cp_first_tooth(cur_cp)-1,0,-1
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delta += delta_det(:,:,i,1)
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delta_s2 += delta_det(:,:,i,2)
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end do
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end if
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mrcc(1) = E
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_pull_socket(zmq_socket_pull)
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!call end_zmq_pull_socket(zmq_socket_pull)
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end subroutine
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