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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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commit
a7cd7ef28e
@ -87,7 +87,6 @@ subroutine test_5idx
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! if (dabs(three_e_5_idx_direct_bi_ort(m,l,j,k,i) - three_e_5_idx_exch12_bi_ort(m,l,i,k,j)) > 1.d-10) then
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! stop
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! endif
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new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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@ -117,6 +116,51 @@ subroutine test_5idx
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle1'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle2'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch23'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch13'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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!
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! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'cycle1'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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@ -154,7 +198,7 @@ subroutine test_5idx
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! print*,ref,new,contrib
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! stop
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! endif
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!
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enddo
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enddo
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enddo
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@ -65,7 +65,7 @@ end
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tmp_mat = 0.d0
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call print_memory_usage
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!
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do m = 1, mo_num
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allocate(grad_mli(n_points_final_grid,mo_num))
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@ -104,17 +104,17 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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integer*8, allocatable :: sampled(:)
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! integer(omp_lock_kind), allocatable :: lock(:)
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integer*2 , allocatable :: abc(:,:)
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integer*8 :: Nabc, i8
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integer*8 :: Nabc, i8,kiter
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integer*8, allocatable :: iorder(:)
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double precision :: eocc
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double precision :: norm
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integer :: kiter, isample
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integer :: isample
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! Prepare table of triplets (a,b,c)
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Nabc = (int(nV,8) * int(nV+1,8) * int(nV+2,8))/6_8 - nV
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allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(Nabc))
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allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(0:Nabc))
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allocate (abc(4,Nabc), iorder(Nabc)) !, lock(Nabc))
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! eocc = 3.d0/dble(nO) * sum(f_o(1:nO))
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@ -124,21 +124,21 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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do c = b+1, nV
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Nabc = Nabc + 1_8
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Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
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abc(1,Nabc) = a
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abc(2,Nabc) = b
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abc(3,Nabc) = c
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(c,2)
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enddo
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Nabc = Nabc + 1_8
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abc(1,Nabc) = a
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abc(2,Nabc) = b
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abc(3,Nabc) = a
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abc(1,Nabc) = int(a,2)
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abc(2,Nabc) = int(b,2)
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abc(3,Nabc) = int(a,2)
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Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
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Nabc = Nabc + 1_8
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abc(1,Nabc) = b
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abc(2,Nabc) = a
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abc(3,Nabc) = b
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abc(1,Nabc) = int(b,2)
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abc(2,Nabc) = int(a,2)
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abc(3,Nabc) = int(b,2)
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Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
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enddo
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enddo
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@ -169,6 +169,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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waccu(i8) = waccu(i8+1) - Pabc(i8+1)
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enddo
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waccu(:) = waccu(:) + 1.d0
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waccu(0) = 0.d0
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logical :: converged, do_comp
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double precision :: eta, variance, error, sample
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@ -222,8 +223,12 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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do kiter=1,Nabc
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!$OMP MASTER
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do while ((imin <= Nabc).and.(sampled(imin)>-1_8))
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imin = imin+1
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do while (imin <= Nabc)
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if (sampled(imin)>-1_8) then
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imin = imin+1
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else
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exit
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endif
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enddo
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! Deterministic part
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@ -301,6 +306,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
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endif
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enddo
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isample = min(isample,nbuckets)
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do ieta=bounds(1,isample), Nabc
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w = dble(max(sampled(ieta),0_8))
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tmp = w * memo(ieta) * Pabc(ieta)
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@ -331,33 +337,39 @@ end
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integer*8 function binary_search(arr, key, size)
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integer*8 function binary_search(arr, key, sze)
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implicit none
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BEGIN_DOC
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! Searches the key in array arr(1:size) between l_in and r_in, and returns its index
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! Searches the key in array arr(1:sze) between l_in and r_in, and returns its index
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END_DOC
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integer*8 :: size, i, j, mid, l_in, r_in
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double precision, dimension(size) :: arr(1:size)
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integer*8 :: sze, i, j, mid
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double precision :: arr(0:sze)
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double precision :: key
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i = 1_8
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j = size
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if ( key < arr(1) ) then
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binary_search = 0_8
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return
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end if
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do while (j >= i)
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mid = i + (j - i) / 2
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if (arr(mid) >= key) then
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if (mid > 1 .and. arr(mid - 1) < key) then
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binary_search = mid
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return
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end if
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j = mid - 1
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else if (arr(mid) < key) then
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i = mid + 1
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else
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binary_search = mid + 1
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return
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end if
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if ( key >= arr(sze) ) then
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binary_search = sze
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return
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end if
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i = 0_8
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j = sze + 1_8
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do while (.True.)
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mid = (i + j) / 2_8
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if ( key >= arr(mid) ) then
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i = mid
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else
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j = mid
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end if
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if (j-i <= 1_8) then
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binary_search = i
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return
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endif
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end do
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binary_search = i
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end function binary_search
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@ -545,11 +545,6 @@ end
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integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
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use f77_zmq
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implicit none
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@ -1,4 +1,3 @@
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! ---
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subroutine provide_all_three_ints_bi_ortho()
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