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https://github.com/LCPQ/quantum_package
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Stabilized parallel calculations
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@ -511,8 +511,8 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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enddo
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enddo
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call ezfio_set_determinants_psi_coef(psi_coef_save)
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call ezfio_set_determinants_psi_coef(psi_coef_save)
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call write_int(output_determinants,ndet,'Saved determinants')
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deallocate (psi_coef_save)
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deallocate (psi_coef_save)
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call write_int(output_determinants,ndet,'Saved determinants')
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end
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end
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@ -599,6 +599,7 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,name_in)
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stop 'Wrong end of job'
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stop 'Wrong end of job'
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endif
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endif
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call sleep(1)
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rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
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rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
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rc = f77_zmq_recv(zmq_to_qp_run_socket, zmq_state, 2, 0)
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rc = f77_zmq_recv(zmq_to_qp_run_socket, zmq_state, 2, 0)
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if (rc /= 2) then
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if (rc /= 2) then
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@ -925,9 +926,9 @@ subroutine zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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character*(512) :: msg
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character*(512) :: msg
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write(msg,*) 'del_task ', zmq_state, task_id
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write(msg,*) 'del_task ', zmq_state, task_id
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rc = f77_zmq_send(zmq_to_qp_run_socket,msg,512,0)
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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 /= 512) then
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if (rc /= len(trim(msg))) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,task_id,4,0)'
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print *, irp_here
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stop 'error'
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stop 'error'
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endif
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endif
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@ -946,7 +947,7 @@ subroutine 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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else
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else
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print *, reply
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print *, reply
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print *, 'f77_zmq_recv(zmq_to_qp_run_socket,reply,64,0)'
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print *, irp_here
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stop 'error'
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stop 'error'
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endif
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endif
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end
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end
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