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https://github.com/LCPQ/quantum_package
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Fixed MPI
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4098b05202
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f8bda54c75
@ -77,6 +77,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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! Try to adjust n_tasks around 1 second per job
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n_tasks = min(n_tasks,int( 1.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
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! n_tasks = n_tasks+1
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end do
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integer, external :: disconnect_from_taskserver
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@ -13,9 +13,10 @@ program selection_slave
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end
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subroutine provide_everything
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context n_states_diag
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
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PROVIDE pt2_e0_denominator mo_tot_num N_int ci_energy mpi_master zmq_state zmq_context
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PROVIDE psi_det psi_coef
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PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight
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PROVIDE N_det_selectors pt2_stoch_istate N_det
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end
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subroutine run_wf
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@ -39,8 +40,6 @@ subroutine run_wf
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integer, external :: zmq_get_psi, zmq_get_N_det_selectors
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integer, external :: zmq_get_N_states_diag
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'selection'
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states(2) = 'davidson'
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@ -49,6 +48,10 @@ subroutine run_wf
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight mpi_master
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PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
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PROVIDE N_det_generators N_states N_states_diag
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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do
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if (mpi_master) then
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@ -62,6 +65,10 @@ subroutine run_wf
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print *, trim(zmq_state)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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@ -1,4 +1,4 @@
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program fci_zmq
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program target_pt2_ratio
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implicit none
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integer :: i,j,k
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logical, external :: detEq
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@ -1,4 +1,4 @@
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program fci_zmq
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program target_pt2
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implicit none
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integer :: i,j,k
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logical, external :: detEq
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@ -72,6 +72,10 @@ integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id)
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10 continue
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -32,6 +32,10 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
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stop 1
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -127,6 +127,10 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ]
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ASSERT (N_generators_bitmask > 0)
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call write_int(6,N_generators_bitmask,'N_generators_bitmask')
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -170,6 +174,10 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
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ASSERT (N_generators_bitmask_restart > 0)
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call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -244,6 +252,10 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_gen
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enddo
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enddo
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -313,6 +325,10 @@ if (mpi_master) then
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enddo
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enddo
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -354,6 +370,10 @@ BEGIN_PROVIDER [ integer, N_cas_bitmask ]
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call write_int(6,N_cas_bitmask,'N_cas_bitmask')
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endif
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ASSERT (N_cas_bitmask > 0)
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -407,6 +427,10 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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enddo
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write(*,*) 'Read CAS bitmask'
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -26,6 +26,10 @@ subroutine broadcast_chunks_bit_kind(A, LDA)
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BEGIN_DOC
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! Broadcast with chunks of ~2GB
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END_DOC
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: i, sze, ierr
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@ -13,7 +13,6 @@ end
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subroutine davidson_slave_tcp(i)
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implicit none
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integer, intent(in) :: i
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call davidson_run_slave(0,i)
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end
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@ -36,6 +35,10 @@ subroutine davidson_run_slave(thread,iproc)
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integer, external :: connect_to_taskserver
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include 'mpif.h'
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integer ierr
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if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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endif
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@ -86,11 +89,13 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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allocate (energy(N_st))
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if (zmq_get_dvector(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, size(u_t)) == -1) then
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print *, irp_here, ': Unable to get u_t'
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deallocate(u_t,energy)
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return
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endif
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if (zmq_get_dvector(zmq_to_qp_run_socket, worker_id, 'energy', energy, size(energy)) == -1) then
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print *, irp_here, ': Unable to get energy'
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deallocate(u_t,energy)
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return
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endif
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@ -467,10 +472,13 @@ integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
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if (rc /= 4) go to 10
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST (zmq_get_N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here//': Unable to broadcast N_states'
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@ -484,6 +492,7 @@ integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
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endif
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endif
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IRP_ENDIF
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TOUCH N_states_diag
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return
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@ -17,6 +17,10 @@ BEGIN_PROVIDER [ integer, n_states_diag ]
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endif
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n_states_diag = max(N_states, N_states_diag)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -45,6 +45,10 @@ BEGIN_PROVIDER [ integer, N_det ]
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endif
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call write_int(6,N_det,'Number of determinants')
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -89,6 +93,10 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
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psi_det_size = max(psi_det_size,100000)
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call write_int(6,psi_det_size,'Dimension of the psi arrays')
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -154,6 +162,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
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enddo
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -212,6 +224,10 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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endif
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -112,6 +112,10 @@ integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id)
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endif
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10 continue
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -297,6 +301,10 @@ integer function zmq_get_psi_det(zmq_to_qp_run_socket, worker_id)
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endif
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10 continue
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -346,6 +354,10 @@ integer function zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id)
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10 continue
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -9,6 +9,10 @@ BEGIN_PROVIDER [ integer, mo_tot_num ]
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if (mpi_master) then
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call ezfio_has_mo_basis_mo_tot_num(has)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -71,6 +75,10 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_tot_num) ]
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! Coefs
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call ezfio_has_mo_basis_mo_coef(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -136,6 +144,10 @@ BEGIN_PROVIDER [ character*(64), mo_label ]
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endif
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write(*,*) '* mo_label ', trim(mo_label)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -198,6 +210,10 @@ BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
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endif
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write(*,*) 'Read mo_occ'
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -70,6 +70,10 @@ subroutine broadcast_chunks_$double(A, LDA)
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BEGIN_DOC
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! Broadcast with chunks of ~2GB
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END_DOC
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: i, sze, ierr
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@ -80,6 +84,7 @@ subroutine broadcast_chunks_$double(A, LDA)
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print *, irp_here//': Unable to broadcast chunks $double ', i
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stop -1
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endif
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call MPI_BARRIER(MPI_COMM_WORLD,ierr)
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enddo
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IRP_ENDIF
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end
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@ -54,6 +54,10 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ]
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -159,6 +163,10 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
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endif
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print*, 'Read nuclear_repulsion'
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -228,6 +236,10 @@ END_PROVIDER
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close(10)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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@ -60,17 +60,20 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
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if (rc /= len(trim(msg))) then
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zmq_get_dvector = -1
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print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg))
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go to 10
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
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if (msg(1:14) /= 'get_data_reply') then
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print *, irp_here, 'msg(1:14) /= get_data_reply', msg(1:14)
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zmq_get_dvector = -1
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go to 10
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,x,size_x*8,0)
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if (rc /= size_x*8) then
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print *, irp_here, 'rc /= size_x*8', rc, size_x*8
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zmq_get_dvector = -1
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go to 10
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endif
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@ -78,6 +81,10 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_
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||||
|
||||
10 continue
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
integer :: ierr
|
||||
include 'mpif.h'
|
||||
@ -86,11 +93,8 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_
|
||||
print *, irp_here//': Unable to broadcast zmq_get_dvector'
|
||||
stop -1
|
||||
endif
|
||||
call MPI_BCAST (x, size_x, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here//': Unable to broadcast dvector'
|
||||
stop -1
|
||||
endif
|
||||
call MPI_BARRIER(MPI_COMM_WORLD,ierr)
|
||||
call broadcast_chunks_double(x, size_x)
|
||||
IRP_ENDIF
|
||||
|
||||
end
|
||||
@ -177,6 +181,10 @@ integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_
|
||||
|
||||
10 continue
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
integer :: ierr
|
||||
include 'mpif.h'
|
||||
@ -185,11 +193,8 @@ integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_
|
||||
print *, irp_here//': Unable to broadcast zmq_get_ivector'
|
||||
stop -1
|
||||
endif
|
||||
call MPI_BCAST (x, size_x, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here//': Unable to broadcast ivector'
|
||||
stop -1
|
||||
endif
|
||||
call MPI_BARRIER(MPI_COMM_WORLD,ierr)
|
||||
call broadcast_chunks_integer(x, size_x)
|
||||
IRP_ENDIF
|
||||
|
||||
end
|
||||
|
Loading…
Reference in New Issue
Block a user