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Accelerated PT2
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external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
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@ -31,11 +31,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: thread, iproc
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if (N_det > 100000 ) then
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call run_pt2_slave_large(thread,iproc,energy)
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else
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! if (N_det > 100000 ) then
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! call run_pt2_slave_large(thread,iproc,energy)
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! else
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call run_pt2_slave_small(thread,iproc,energy)
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endif
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! endif
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end
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subroutine run_pt2_slave_small(thread,iproc,energy)
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@ -203,7 +203,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
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integer, allocatable :: doubles(:)
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integer, allocatable :: singles_a(:)
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integer, allocatable :: singles_b(:)
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integer, allocatable :: idx(:), idx0(:)
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integer, allocatable :: idx(:), buffer_lrow(:), idx0(:)
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integer :: maxab, n_singles_a, n_singles_b, kcol_prev
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integer*8 :: k8
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logical :: compute_singles
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@ -253,7 +253,7 @@ compute_singles=.True.
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!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
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!$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, &
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!$OMP buffer, doubles, n_doubles, umax, &
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!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
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!$OMP tmp_det2, hij, sij, idx, buffer_lrow, l, kcol_prev, &
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!$OMP singles_a, n_singles_a, singles_b, ratio, &
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!$OMP n_singles_b, k8, last_found,left,right,right_max)
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@ -264,7 +264,7 @@ compute_singles=.True.
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singles_a(maxab), &
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singles_b(maxab), &
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doubles(maxab), &
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idx(maxab), utl(N_st,block_size))
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idx(maxab), buffer_lrow(maxab), utl(N_st,block_size))
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kcol_prev=-1
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@ -332,18 +332,20 @@ compute_singles=.True.
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l_a = psi_bilinear_matrix_columns_loc(lcol)
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ASSERT (l_a <= N_det)
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!DIR$ UNROLL(8)
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!DIR$ LOOP COUNT avg(50000)
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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lrow = psi_bilinear_matrix_rows(l_a)
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ASSERT (lrow <= N_det_alpha_unique)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
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buffer_lrow(j) = lrow
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ASSERT (l_a <= N_det)
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idx(j) = l_a
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l_a = l_a+1
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enddo
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do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
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buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, buffer_lrow(j)) ! hot spot
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enddo
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j = j-1
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call get_all_spin_singles_$N_int( &
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@ -789,7 +791,7 @@ compute_singles=.True.
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end do
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!$OMP END DO
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deallocate(buffer, singles_a, singles_b, doubles, idx, utl)
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deallocate(buffer, singles_a, singles_b, doubles, idx, buffer_lrow, utl)
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!$OMP END PARALLEL
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end
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