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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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commit
85deec25a8
@ -34,8 +34,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight psi_selectors
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!call random_seed()
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computed = .false.
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tbc(0) = first_det_of_comb - 1
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@ -72,7 +70,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i)
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ipos += 20
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if (ipos > 63980) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
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ipos=1
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tasks = .True.
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endif
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@ -81,7 +79,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i)
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ipos += 20
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if (ipos > 63980) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
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ipos=1
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tasks = .True.
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endif
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@ -89,7 +87,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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end if
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end do
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if (ipos > 1) then
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos)))
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tasks = .True.
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endif
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@ -237,6 +235,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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! print *, 'N_deterministic = ', first_det_of_teeth(1)-1
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pullLoop : do while (more == 1)
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call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
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do i=1,Nindex
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pt2_detail(1:N_states, index(i)) += pt2_mwen(1:N_states,i)
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@ -259,7 +258,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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time = omp_get_wtime()
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if(time - timeLast > 3d0 .or. more /= 1) then
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if(time - timeLast > 10d0 .or. more /= 1) then
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timeLast = time
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do i=1, first_det_of_teeth(1)-1
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if(.not.(actually_computed(i))) then
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@ -289,12 +288,12 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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if (dabs(eqt/avg) < relative_error) then
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pt2(1) = avg
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else
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! print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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if (Nabove(tooth) > Nabove_old) then
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print '(G10.3, X, F16.10, G16.3,A30)', Nabove(tooth), avg+E, eqt, ''
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Nabove_old = Nabove(tooth)
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endif
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endif
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!print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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end if
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end do pullLoop
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@ -332,7 +331,7 @@ end function
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BEGIN_PROVIDER [ integer, comb_teeth ]
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implicit none
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comb_teeth = 100
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comb_teeth = 200
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END_PROVIDER
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@ -544,12 +543,13 @@ end subroutine
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comb_step = 1d0/dfloat(comb_teeth)
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first_det_of_comb = 1
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do i=1,N_det_generators
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if(pt2_weight(i)/norm_left < comb_step*.25d0) then
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if(pt2_weight(i)/norm_left < comb_step) then
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first_det_of_comb = i
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exit
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end if
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norm_left -= pt2_weight(i)
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end do
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call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
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comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
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@ -17,7 +17,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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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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type(selection_buffer) :: buf, buf2
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type(selection_buffer) :: buf
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logical :: done
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double precision :: pt2(N_states)
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@ -47,18 +47,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
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if (done) then
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ctask = ctask - 1
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else
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integer :: i_generator, i_i_generator, N, subset
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integer :: i_generator, i_i_generator, subset
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read (task,*) subset, index
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!!!!!
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N=1
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!!!!!
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if(buf%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, buf)
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call create_selection_buffer(N, N*3, buf2)
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else
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if(N /= buf%N) stop "N changed... wtf man??"
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call create_selection_buffer(1, 2, buf)
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end if
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do i_i_generator=1, Nindex
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i_generator = index
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@ -67,18 +61,13 @@ subroutine run_pt2_slave(thread,iproc,energy)
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enddo
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endif
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if(done .or. ctask == size(task_id)) then
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if(done .or. (ctask == size(task_id)) ) then
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if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
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do i=1, ctask
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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end do
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if(ctask > 0) then
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call push_pt2_results(zmq_socket_push, Nindex, index, pt2_detail, task_id(1), ctask)
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do i=1,buf%cur
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call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
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enddo
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call sort_selection_buffer(buf2)
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buf%mini = buf2%mini
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pt2 = 0d0
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pt2_detail(:,:Nindex) = 0d0
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buf%cur = 0
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@ -92,6 +81,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
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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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call delete_selection_buffer(buf)
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end subroutine
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@ -74,6 +74,10 @@ subroutine run_selection_slave(thread,iproc,energy)
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call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
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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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if (buf%N > 0) then
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call delete_selection_buffer(buf)
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call delete_selection_buffer(buf2)
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endif
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end subroutine
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@ -93,7 +93,6 @@ subroutine selection_collector(b, N, pt2)
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double precision, pointer :: val(:)
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integer(bit_kind), pointer :: det(:,:,:)
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integer, allocatable :: task_id(:)
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integer :: done
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real :: time, time0
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type(selection_buffer) :: b2
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@ -101,7 +100,6 @@ subroutine selection_collector(b, N, pt2)
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zmq_socket_pull = new_zmq_pull_socket()
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call create_selection_buffer(N, N*2, b2)
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allocate(task_id(N_det_generators))
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done = 0
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more = 1
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pt2(:) = 0d0
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call CPU_TIME(time0)
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@ -110,25 +108,19 @@ subroutine selection_collector(b, N, pt2)
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pt2 += pt2_mwen
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call merge_selection_buffers(b2,b)
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! do i=1, N
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! call add_to_selection_buffer(b, det(1,1,i), val(i))
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! end do
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do i=1, ntask
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if(task_id(i) == 0) then
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print *, "Error in collector"
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endif
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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end do
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done += ntask
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call CPU_TIME(time)
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! print *, "DONE" , done, time - time0
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end do
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call delete_selection_buffer(b2)
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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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call end_zmq_pull_socket(zmq_socket_pull)
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call sort_selection_buffer(b)
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end subroutine
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@ -315,10 +315,7 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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call ezfio_has_bitmasks_cas(exists)
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if (exists) then
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print*,'---------------------'
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print*,'CAS BITMASK RESTART'
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call ezfio_get_bitmasks_cas(cas_bitmask)
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print*,'---------------------'
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else
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if(N_generators_bitmask == 1)then
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do j=1, N_cas_bitmask
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