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https://github.com/LCPQ/quantum_package
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Fixed CAS_SD
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@ -1193,7 +1193,7 @@ subroutine ZMQ_selection(N_in, pt2)
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implicit none
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implicit none
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, intent(in) :: N_in
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integer, intent(in) :: N_in
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type(selection_buffer) :: b
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type(selection_buffer) :: b
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integer :: i, N
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integer :: i, N
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@ -1204,12 +1204,17 @@ subroutine ZMQ_selection(N_in, pt2)
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N = max(N_in,1)
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N = max(N_in,1)
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if (.True.) then
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if (.True.) then
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PROVIDE pt2_e0_denominator
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PROVIDE pt2_e0_denominator nproc
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provide nproc
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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call new_parallel_job(zmq_to_qp_run_socket,"selection")
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
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call zmq_put_psi(zmq_to_qp_run_socket,1)
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call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1)
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call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1)
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call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1)
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call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1)
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call zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator))
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call create_selection_buffer(N, N*2, b)
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call create_selection_buffer(N, N*2, b)
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endif
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endif
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@ -1234,20 +1239,25 @@ subroutine ZMQ_selection(N_in, pt2)
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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i = omp_get_thread_num()
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if (i==0) then
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if (i==0) then
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call selection_collector(b, pt2)
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call selection_collector(zmq_socket_pull, b, pt2)
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else
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else
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call selection_slave_inproc(i)
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call selection_slave_inproc(i)
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endif
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endif
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
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do i=N_det+1,N_states
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pt2(i) = 0.d0
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enddo
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if (N_in > 0) then
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if (N_in > 0) then
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
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call copy_H_apply_buffer_to_wf()
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call copy_H_apply_buffer_to_wf()
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if (s2_eig) then
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if (s2_eig .or. (N_states > 1) ) then
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call make_s2_eigenfunction
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call make_s2_eigenfunction
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endif
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endif
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call save_wavefunction
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call save_wavefunction
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endif
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endif
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call delete_selection_buffer(b)
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end subroutine
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end subroutine
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@ -1258,7 +1268,7 @@ subroutine selection_slave_inproc(i)
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call run_selection_slave(1,i,pt2_e0_denominator)
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call run_selection_slave(1,i,pt2_e0_denominator)
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end
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end
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subroutine selection_collector(b, pt2)
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subroutine selection_collector(zmq_socket_pull, b, pt2)
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use f77_zmq
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use f77_zmq
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use selection_types
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use selection_types
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use bitmasks
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use bitmasks
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@ -1272,7 +1282,7 @@ subroutine selection_collector(b, pt2)
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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
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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integer :: msg_size, rc, more
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, N, ntask
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integer :: acc, i, j, robin, N, ntask
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@ -1282,7 +1292,6 @@ subroutine selection_collector(b, pt2)
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integer :: done
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integer :: done
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real :: time, time0
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real :: time, time0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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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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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
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done = 0
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done = 0
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more = 1
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more = 1
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@ -1306,9 +1315,7 @@ subroutine selection_collector(b, pt2)
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! print *, "DONE" , done, time - time0
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! print *, "DONE" , done, time - time0
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end do
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end do
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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 sort_selection_buffer(b)
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call sort_selection_buffer(b)
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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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@ -15,6 +15,18 @@ subroutine create_selection_buffer(N, siz, res)
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res%cur = 0
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res%cur = 0
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end subroutine
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end subroutine
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subroutine delete_selection_buffer(b)
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use selection_types
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implicit none
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type(selection_buffer), intent(inout) :: b
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if (allocated(b%det)) then
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deallocate(b%det)
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endif
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if (allocated(b%val)) then
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deallocate(b%val)
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endif
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end
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subroutine add_to_selection_buffer(b, det, val)
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subroutine add_to_selection_buffer(b, det, val)
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use selection_types
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use selection_types
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@ -23,7 +23,7 @@ subroutine ZMQ_selection(N_in, pt2)
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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PROVIDE psi_bilinear_matrix_transp_order
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,"selection")
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
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call zmq_put_psi(zmq_to_qp_run_socket,1)
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call zmq_put_psi(zmq_to_qp_run_socket,1)
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call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1)
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call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1)
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call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1)
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call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1)
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