mirror of
https://github.com/LCPQ/quantum_package
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49 lines
1.2 KiB
Fortran
49 lines
1.2 KiB
Fortran
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program Full_CI_ZMQ
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Massively parallel Full-CI
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END_DOC
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integer :: i,ithread
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integer(ZMQ_PTR) :: zmq_socket_push
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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zmq_context = f77_zmq_ctx_new ()
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PROVIDE H_apply_buffer_allocated
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! do while (N_det < N_det_max)
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PROVIDE ci_electronic_energy
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PROVIDE nproc
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!$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
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ithread = omp_get_thread_num()
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if (ithread == 0) then
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call receive_selected_determinants()
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else
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zmq_socket_push = new_zmq_push_socket()
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do i=ithread,N_det_generators,nproc
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print *, i , "/", N_det_generators
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call select_connected(i, 1.d-7, ci_electronic_energy,zmq_socket_push)
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enddo
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print *, "END .... "
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if (ithread == 1) then
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integer :: rc
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rc = f77_zmq_send(zmq_socket_push,0,1,0)
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if (rc /= 1) then
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stop 'Error sending termination signal'
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endif
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endif
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call end_zmq_push_socket(zmq_socket_push, 0)
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endif
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!$OMP END PARALLEL
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call copy_H_apply_buffer_to_wf()
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call diagonalize_CI
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call save_wavefunction()
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! end do
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end
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