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Cleaning
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@ -117,7 +117,6 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, intent(in) :: N_in
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! integer, intent(inout) :: N_in
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double precision, intent(in) :: relative_error, E(N_states)
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type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
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!
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@ -60,6 +60,7 @@ subroutine add_to_selection_buffer(b, det, val)
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b%val(b%cur) = val
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if(b%cur == size(b%val)) then
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call sort_selection_buffer(b)
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b%cur = b%cur-1
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end if
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end if
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end subroutine
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@ -144,8 +145,8 @@ subroutine sort_selection_buffer(b)
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
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call check_mem(rss,irp_here)
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! rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
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! call check_mem(rss,irp_here)
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allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
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do i=1,b%cur
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iorder(i) = i
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@ -225,14 +226,14 @@ subroutine make_selection_buffer_s2(b)
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endif
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dup = .True.
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do k=1,N_int
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if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
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.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
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if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) .or. &
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(tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
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dup = .False.
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exit
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endif
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enddo
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if (dup) then
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val(i) = max(val(i), val(j))
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val(i) = min(val(i), val(j))
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duplicate(j) = .True.
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endif
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j+=1
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@ -282,9 +283,6 @@ subroutine make_selection_buffer_s2(b)
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call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
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n_d = n_d + sze
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if (n_d > b%cur) then
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! if (n_d - b%cur > b%cur - n_d + sze) then
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! n_d = n_d - sze
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! endif
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exit
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endif
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enddo
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@ -329,10 +327,11 @@ subroutine remove_duplicates_in_selection_buffer(b)
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integer(bit_kind), allocatable :: tmp_array(:,:,:)
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logical, allocatable :: duplicate(:)
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n_d = b%cur
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logical :: found_duplicates
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double precision :: rss
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double precision, external :: memory_of_double
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n_d = b%cur
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rss = (4*N_int+4)*memory_of_double(n_d)
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call check_mem(rss,irp_here)
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@ -311,7 +311,7 @@ subroutine run_slave_main
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if (mpi_master) then
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print *, 'Running PT2'
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endif
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!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
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!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,pt2_e0_denominator)
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!$OMP END PARALLEL
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@ -322,10 +322,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
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ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
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enddo
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do i=1,n_selected
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do j=1,N_int
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H_apply_buffer(iproc)%det(j,1,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,1,i)
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H_apply_buffer(iproc)%det(j,2,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,2,i)
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enddo
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H_apply_buffer(iproc)%det(:,:,i+H_apply_buffer(iproc)%N_det) = det_buffer(:,:,i)
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ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i+H_apply_buffer(iproc)%N_det)) )== elec_alpha_num)
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ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i+H_apply_buffer(iproc)%N_det))) == elec_beta_num)
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enddo
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