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https://github.com/LCPQ/quantum_package
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relative error 1d-5
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@ -353,7 +353,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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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) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket, zmq_abort
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integer :: more
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integer :: more
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integer :: i, c, j, k, f, t, m, p, m_task
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integer :: i, c, j, k, f, t, m, p, m_task
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integer :: task_id, n_tasks
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integer :: task_id, n_tasks
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@ -382,7 +382,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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S(:) = 0d0
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S(:) = 0d0
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S2(:) = 0d0
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S2(:) = 0d0
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time0 = omp_get_wtime()
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time0 = omp_get_wtime()
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do while (m <= dress_N_cp)
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more = 1
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do while (m <= dress_N_cp .and. more == 1)
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if(dot_f(m) == 0) then
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if(dot_f(m) == 0) then
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E0 = 0
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E0 = 0
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do i=dress_dot_n_0(m),1,-1
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do i=dress_dot_n_0(m),1,-1
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@ -406,8 +407,15 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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error = eqt
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error = eqt
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time = omp_get_wtime()
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time = omp_get_wtime()
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0+E(dress_stoch_istate), eqt, time-time0, ''
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0+E(dress_stoch_istate), eqt, time-time0, ''
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!end do
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m += 1
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m += 1
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if(eqt < relative_error) then
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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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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end if
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else
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else
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task_id = 0
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task_id = 0
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do
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do
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@ -429,7 +437,6 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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delta(:,:) = cp(:,:,m-1,1)
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delta(:,:) = cp(:,:,m-1,1)
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delta_s2(:,:) = cp(:,:,m-1,2)
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delta_s2(:,:) = cp(:,:,m-1,2)
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dress(istate) = E(istate)+E0+avg
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dress(istate) = E(istate)+E0+avg
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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end subroutine
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@ -100,7 +100,7 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
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! else
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! else
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! errr = 1d-4
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! errr = 1d-4
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! end if
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! end if
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relative_error = 0d0 ! 5.d-5
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relative_error = 1.d-5
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call write_double(6,relative_error,"Convergence of the stochastic algorithm")
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call write_double(6,relative_error,"Convergence of the stochastic algorithm")
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