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https://github.com/LCPQ/quantum_package
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Added initiator tasks
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@ -166,11 +166,14 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error)
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ipos += 1
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endif
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enddo
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call write_int(6,sum(pt2_F),'Number of tasks')
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call write_int(6,ipos,'Number of fragmented tasks')
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! Initiate tasks
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pt2_n_tasks = pt2_n_tasks_init
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TOUCH pt2_n_tasks
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ipos=1
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do i= 1, N_det_generators
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do i= 1, pt2_n_tasks_init
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do j=1,pt2_F(pt2_J(i))
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
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ipos += 20
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@ -193,6 +196,29 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error)
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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! Run remaining tasks
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pt2_n_tasks = N_det_generators
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TOUCH pt2_n_tasks
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ipos=1
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do i= pt2_n_tasks_init+1, N_det_generators
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do j=1,pt2_F(pt2_J(i))
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
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ipos += 20
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if (ipos > 100000-20) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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end do
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enddo
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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integer :: nproc_target
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nproc_target = nproc
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@ -394,6 +420,22 @@ integer function pt2_find_sample(v, w)
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end function
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BEGIN_PROVIDER [ integer, pt2_n_tasks_init ]
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implicit none
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BEGIN_DOC
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! Number of parallel tasks to initiate the parallel run
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END_DOC
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pt2_n_tasks_init = min(5000,N_det_generators)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, pt2_n_tasks ]
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implicit none
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BEGIN_DOC
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! Current number of parallel tasks
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END_DOC
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pt2_n_tasks = pt2_n_tasks_init
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END_PROVIDER
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BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
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&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
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&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
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@ -429,7 +471,7 @@ end function
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U = 0
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do while(N_j < N_det_generators)
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do while(N_j < pt2_n_tasks)
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!ADD_COMB
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N_c += 1
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do t=0, pt2_N_teeth-1
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@ -61,6 +61,20 @@ program bench_maps
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop ijkl : ', cpu/dble(ii)
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call system_clock(cpu0, count_rate, count_max)
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do ii=1,100000_8
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call random_number(r)
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i = int(r*mo_tot_num)+1
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call random_number(r)
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j = int(r*mo_tot_num)+1
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call random_number(r)
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k = int(r*mo_tot_num)+1
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call random_number(r)
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l = int(r*mo_tot_num)+1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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call system_clock(cpu1, count_rate, count_max)
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ii=0
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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@ -79,6 +93,20 @@ program bench_maps
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop ikjl : ', cpu/dble(ii)
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call system_clock(cpu0, count_rate, count_max)
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do ii=1,100000_8
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call random_number(r)
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i = int(r*mo_tot_num)+1
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call random_number(r)
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j = int(r*mo_tot_num)+1
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call random_number(r)
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k = int(r*mo_tot_num)+1
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call random_number(r)
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l = int(r*mo_tot_num)+1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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call system_clock(cpu1, count_rate, count_max)
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ii=0
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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@ -97,6 +125,20 @@ program bench_maps
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cpu = (cpu1 - cpu0)/count_rate
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print *, 'loop ijlk : ', cpu/dble(ii)
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call system_clock(cpu0, count_rate, count_max)
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do ii=1,100000_8
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call random_number(r)
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i = int(r*mo_tot_num)+1
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call random_number(r)
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j = int(r*mo_tot_num)+1
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call random_number(r)
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k = int(r*mo_tot_num)+1
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call random_number(r)
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l = int(r*mo_tot_num)+1
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call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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enddo
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call system_clock(cpu1, count_rate, count_max)
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ii=0
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call system_clock(cpu0, count_rate, count_max)
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do jj=1,10
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