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Improving PT2
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@ -537,7 +537,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
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if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
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time1 = time
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print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
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print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1)', c, &
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pt2_data % pt2(pt2_stoch_istate) +E, &
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pt2_data_err % pt2(pt2_stoch_istate), &
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pt2_data % variance(pt2_stoch_istate), &
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@ -190,8 +190,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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integer :: bsize ! Size of selection buffers
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logical :: sending
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double precision :: time_shift
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PROVIDE global_selection_buffer global_selection_buffer_lock
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call random_number(time_shift)
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time_shift = time_shift*15.d0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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@ -209,6 +213,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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sending = .False.
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done = .False.
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double precision :: time0, time1
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call wall_time(time0)
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time0 = time0+time_shift
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do while (.not.done)
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integer, external :: get_tasks_from_taskserver
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@ -244,11 +251,15 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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done = .true.
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endif
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call sort_selection_buffer(b)
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call wall_time(time1)
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if (time1-time0 > 15.d0) then
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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call omp_unset_lock(global_selection_buffer_lock)
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call wall_time(time0)
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if ( iproc == 1 .or. i_generator < 100 .or. done) then
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call omp_set_lock(global_selection_buffer_lock)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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@ -259,6 +270,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
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endif
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endif
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call pt2_dealloc(pt2_data)
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end do
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@ -474,17 +474,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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! endif
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do i=1,fullinteresting(0)
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do k=1,N_int
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fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
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fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
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enddo
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fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
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enddo
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do i=1,interesting(0)
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do k=1,N_int
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minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
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minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
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enddo
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minilist(:,:,i) = psi_det_sorted(:,:,interesting(i))
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enddo
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do s2=s1,2
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@ -25,7 +25,7 @@ subroutine write_time(iunit)
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ct = ct - output_cpu_time_0
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call wall_time(wt)
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wt = wt - output_wall_time_0
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write(6,'(A,F14.6,A,F14.6,A)') &
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write(6,'(A,F14.2,A,F14.2,A)') &
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'.. >>>>> [ WALL TIME: ', wt, ' s ] [ CPU TIME: ', ct, ' s ] <<<<< ..'
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write(6,*)
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end
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@ -114,7 +114,7 @@ subroutine print_memory_usage()
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call resident_memory(rss)
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call total_memory(mem)
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write(*,'(A,F14.6,A,F14.6,A)') &
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write(*,'(A,F14.3,A,F14.3,A)') &
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'.. >>>>> [ RES MEM : ', rss , &
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' GB ] [ VIRT MEM : ', mem, ' GB ] <<<<< ..'
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end
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