mirror of
https://github.com/LCPQ/quantum_package
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240 lines
7.2 KiB
Fortran
240 lines
7.2 KiB
Fortran
subroutine ao_bielec_integrals_in_map_slave_tcp(i)
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implicit none
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integer, intent(in) :: i
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BEGIN_DOC
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! Computes a buffer of integrals. i is the ID of the current thread.
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END_DOC
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call ao_bielec_integrals_in_map_slave(0,i)
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end
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subroutine ao_bielec_integrals_in_map_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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BEGIN_DOC
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! Computes a buffer of integrals. i is the ID of the current thread.
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END_DOC
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call ao_bielec_integrals_in_map_slave(1,i)
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end
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subroutine push_integrals(zmq_socket_push, 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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! Push integrals in the push socket
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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integer, intent(in) :: n_integrals
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integer(key_kind), intent(in) :: buffer_i(*)
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real(integral_kind), intent(in) :: buffer_value(*)
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integer, intent(in) :: task_id
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integer :: rc
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rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
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if (rc /= key_kind*n_integrals) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE)
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if (rc /= integral_kind*n_integrals) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, 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_send( zmq_socket_push, task_id, 4, 0)
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if (rc /= 4) then
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print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
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stop 'error'
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endif
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! Activate is zmq_socket_push is a REQ
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! integer :: idummy
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! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
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! if (rc /= 4) then
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! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
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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_slave(thread,iproc)
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use map_module
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Computes a buffer of integrals
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END_DOC
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integer, intent(in) :: thread, iproc
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integer :: j,l,n_integrals
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integer :: rc
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real(integral_kind), allocatable :: buffer_value(:)
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integer(key_kind), allocatable :: buffer_i(:)
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integer :: worker_id, task_id
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character*(512) :: task
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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), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_push = new_zmq_push_socket(thread)
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allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
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if (task_id == 0) exit
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read(task,*) l
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do j=1,l-1
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call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
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call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, 0)
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enddo
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call compute_ao_integrals_jl(l,l,n_integrals,buffer_i,buffer_value)
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_integrals)
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call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id)
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enddo
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deallocate( buffer_i, buffer_value )
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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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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(out) :: 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 *, 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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use map_module
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Collects results from the AO integral calculation
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END_DOC
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integer :: j,l,n_integrals
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integer :: rc
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real(integral_kind), allocatable :: buffer_value(:)
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integer(key_kind), allocatable :: buffer_i(:)
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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), external :: new_zmq_pull_socket
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer*8 :: control, accu
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integer :: task_id, more
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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 ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
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accu = 0_8
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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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if (n_integrals >= 0) then
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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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if (task_id /= 0) then
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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endif
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endif
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enddo
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deallocate( buffer_i, buffer_value )
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integer (map_size_kind) :: get_ao_map_size
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control = get_ao_map_size(ao_integrals_map)
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if (control /= accu) then
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print *, irp_here, 'Control : ', control
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print *, 'Accu : ', accu
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print *, 'Some integrals were lost during the parallel computation. (2)'
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print *, 'Try to reduce the number of threads.'
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stop
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endif
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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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end
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