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Change in MRCC_utils
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@ -628,7 +628,7 @@ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1,
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t = 0d0
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t = 0d0
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r1 = 1
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r1 = 1
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r2 = 1
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r2 = 1
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do while(A_ind(r1, at_row) * A_ind(r2, a_col) /= 0)
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do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
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if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
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if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
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r1 += 1
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r1 += 1
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else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
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else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
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@ -118,61 +118,7 @@ subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
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end
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end
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subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id)
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use f77_zmq
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use map_module
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implicit none
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BEGIN_DOC
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! How the collector pulls the computed integrals
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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) :: n_integrals
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integer(key_kind), intent(out) :: buffer_i(*)
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real(integral_kind), intent(out) :: buffer_value(*)
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integer, intent(out) :: task_id
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integer :: rc
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rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
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if (rc == -1) then
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n_integrals = 0
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return
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endif
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if (rc /= 4) then
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print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)'
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stop 'error'
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endif
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if (n_integrals >= 0) then
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rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
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if (rc /= key_kind*n_integrals) then
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print *, rc, key_kind, n_integrals
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print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
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if (rc /= integral_kind*n_integrals) then
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print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)'
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stop 'error'
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endif
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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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endif
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! Activate if zmq_socket_pull is a REP
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! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
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! if (rc /= 4) then
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! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
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! stop 'error'
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! endif
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end
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subroutine ao_bielec_integrals_in_map_collector
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subroutine ao_bielec_integrals_in_map_collector
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@ -196,21 +142,59 @@ subroutine ao_bielec_integrals_in_map_collector
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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*8 :: control, accu
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integer*8 :: control, accu
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integer :: task_id, more
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integer :: task_id, more, sze
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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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zmq_socket_pull = new_zmq_pull_socket()
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allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
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sze = ao_num*ao_num
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allocate ( buffer_i(sze), buffer_value(sze) )
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accu = 0_8
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accu = 0_8
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more = 1
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more = 1
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do while (more == 1)
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do while (more == 1)
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call pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id)
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rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
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if (rc == -1) then
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n_integrals = 0
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return
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endif
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if (rc /= 4) then
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print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)'
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stop 'error'
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endif
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if (n_integrals >= 0) then
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if (n_integrals >= 0) then
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if (n_integrals > sze) then
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deallocate (buffer_value, buffer_i)
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sze = n_integrals
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allocate (buffer_value(sze), buffer_i(sze))
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endif
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rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
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if (rc /= key_kind*n_integrals) then
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print *, rc, key_kind, n_integrals
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print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
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if (rc /= integral_kind*n_integrals) then
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print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)'
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stop 'error'
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endif
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
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! Activate if zmq_socket_pull is a REP
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! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
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! if (rc /= 4) then
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! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
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! stop 'error'
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! endif
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call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
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call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
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accu += n_integrals
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accu += n_integrals
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if (task_id /= 0) then
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if (task_id /= 0) then
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