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https://github.com/LCPQ/quantum_package
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The qp_run queue now pops from the back
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@ -134,7 +134,7 @@ subroutine ZMQ_selection(N_in, pt2)
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step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
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step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
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step = max(1,step)
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step = max(1,step)
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do i= N_det_generators, 1, -step
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do i= 1,N_det_generators, step
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i_generator_start = max(i-step+1,1)
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i_generator_start = max(i-step+1,1)
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i_generator_max = i
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i_generator_max = i
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write(task,*) i_generator_start, i_generator_max, 1, N
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write(task,*) i_generator_start, i_generator_max, 1, N
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@ -252,7 +252,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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ave_workload = ave_workload/dble(shortcut(0,1))
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ave_workload = ave_workload/dble(shortcut(0,1))
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do sh=shortcut(0,1),1,-1
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do sh=1,shortcut(0,1),1
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workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
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workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
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do i=sh, shortcut(0,2), shortcut(0,1)
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do i=sh, shortcut(0,2), shortcut(0,1)
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do j=i, min(i, shortcut(0,2))
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do j=i, min(i, shortcut(0,2))
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@ -35,7 +35,7 @@ subroutine $subroutine($params_main)
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call zmq_put_psi(zmq_to_qp_run_socket,1,energy,size(energy))
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call zmq_put_psi(zmq_to_qp_run_socket,1,energy,size(energy))
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do i_generator=N_det_generators,1,-1
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do i_generator=1,N_det_generators
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$skip
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$skip
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write(task,*) i_generator
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write(task,*) i_generator
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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@ -368,7 +368,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
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call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
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call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals')
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do l=1,ao_num
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do l=ao_num,1,-1
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write(task,*) "triangle ", l
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write(task,*) "triangle ", l
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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enddo
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enddo
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