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Optimizations, maybe wrong
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@ -1,6 +1,6 @@
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use bitmasks
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BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,mo_num*mo_num)]
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BEGIN_PROVIDER [ integer(bit_kind), alphasIcfg_list , (N_int,2,N_configuration,elec_num)]
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&BEGIN_PROVIDER [ integer, NalphaIcfg_list, (N_configuration) ]
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implicit none
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!use bitmasks
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@ -45,6 +45,8 @@ use bitmasks
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logical :: pqExistsQ
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logical :: ppExistsQ
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double precision :: t0, t1
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call wall_time(t0)
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allocate(tableUniqueAlphas(mo_num,mo_num))
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NalphaIcfg_list = 0
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@ -80,16 +82,17 @@ use bitmasks
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vmotype = -1
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nvmos = 0
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do i = 1,mo_num
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!print *,i,IBSET(0,i-1),POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))), POPCNT(IAND(Idomo,(IBSET(0_8,i-1))))
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if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 0 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0) then
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if(IAND(Idomo,(IBSET(0_8,i-1))) .EQ. 0) then
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if(IAND(Isomo,(IBSET(0_8,i-1))) .EQ. 0) then
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nvmos += 1
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listvmos(nvmos) = i
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vmotype(nvmos) = 1
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else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1 .AND. POPCNT(IAND(Idomo,(IBSET(0_8,i-1)))) .EQ. 0 ) then
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else if(POPCNT(IAND(Isomo,(IBSET(0_8,i-1)))) .EQ. 1) then
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nvmos += 1
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listvmos(nvmos) = i
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vmotype(nvmos) = 2
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end if
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end if
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end do
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tableUniqueAlphas = .FALSE.
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@ -144,7 +147,7 @@ use bitmasks
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endif
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! Again, we don't have to search from 1
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! we just use seniorty to find the
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! we just use seniority to find the
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! first index with NSOMO - 2 to NSOMO + 2
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! this is what is done in kstart, kend
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@ -234,14 +237,16 @@ use bitmasks
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ppExistsQ = .False.
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Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
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Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
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do k = 1, idxI-1
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kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
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do k = kstart, idxI-1
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diffSOMO = IEOR(Isomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,1,k)))
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ndiffSOMO = POPCNT(diffSOMO)
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if (ndiffSOMO /= 2) cycle
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diffDOMO = IEOR(Idomo,iand(reunion_of_act_virt_bitmask(1,1),psi_configuration(1,2,k)))
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xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
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ndiffSOMO = POPCNT(diffSOMO)
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ndiffDOMO = POPCNT(diffDOMO)
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nxordiffSOMODOMO = POPCNT(xordiffSOMODOMO)
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if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4) .AND. ndiffSOMO .EQ. 2) then
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if((ndiffSOMO+ndiffDOMO+nxordiffSOMODOMO .EQ. 4)) then
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ppExistsQ = .TRUE.
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EXIT
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endif
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@ -257,6 +262,8 @@ use bitmasks
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NalphaIcfg = 0
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enddo ! end loop idxI
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call wall_time(t1)
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print *, 'Preparation : ', t1 - t0
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END_PROVIDER
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@ -416,7 +423,7 @@ END_PROVIDER
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endif
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! Again, we don't have to search from 1
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! we just use seniorty to find the
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! we just use seniortiy to find the
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! first index with NSOMO - 2 to NSOMO + 2
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! this is what is done in kstart, kend
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@ -144,6 +144,7 @@ end subroutine get_phase_qp_to_cfg
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integer :: nt
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norm_det1 = 0.d0
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MS = elec_alpha_num - elec_beta_num
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print *,"Maxbfdim=",NBFMax
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@ -444,7 +445,6 @@ end subroutine get_phase_qp_to_cfg
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print *,"Rowsmax=",rowsmax," Colsmax=",colsmax
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END_PROVIDER
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!BEGIN_PROVIDER [ real*8, AIJpqContainer, (NSOMOMin:NSOMOMax,4,NSOMOMax+1,NSOMOMax+1,NBFMax,NBFMax)]
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BEGIN_PROVIDER [ real*8, AIJpqContainer, (NBFMax,NBFmax,NSOMOMax+1,NSOMOMax+1,4,NSOMOMin:NSOMOMax)]
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use cfunctions
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implicit none
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@ -476,54 +476,50 @@ end subroutine get_phase_qp_to_cfg
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cols = -1
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integer*8 MS
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MS = 0
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touch AIJpqMatrixDimsList
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real*8,dimension(:,:),allocatable :: meMatrix
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integer maxdim
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!maxdim = max(rowsmax,colsmax)
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! allocate matrix
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!print *,"rowsmax =",rowsmax," colsmax=",colsmax
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!print *,"NSOMOMax = ",NSOMOMax
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! Type
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! 1. SOMO -> SOMO
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!print *,"Doing SOMO -> SOMO"
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!AIJpqContainer(NSOMOMin,1,1,1,1,1) = 1.0d0
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AIJpqContainer = 0.d0
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AIJpqContainer(1,1,1,1,1,NSOMOMin) = 1.0d0
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integer :: rows_old, cols_old
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rows_old = -1
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cols_old = -1
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allocate(meMatrix(1,1))
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do i = NSOMOMin+2, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i-2,i-2, 2
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j=i-2
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if(j .GT. NSOMOMax .OR. j .LT. 0) cycle
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!print *,"i,j=",i,j
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nsomoi = i
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do k = 1,i
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orbp = k
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do l = 1,i
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! Define Jsomo
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if(k .NE. l) then
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Jsomo = IBCLR(Isomo, k-1)
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Jsomo = IBCLR(Jsomo, l-1)
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nsomoi = i
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nsomoj = j
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else
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Isomo = ISHFT(1_8,i)-1
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Jsomo = ISHFT(1_8,i)-1
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nsomoi = i
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nsomoj = i
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endif
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!print *,"k,l=",k,l
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Isomo,1)
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!AIJpqContainer(nsomoi,1,k,l,:,:) = 0.0d0
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AIJpqContainer(:,:,k,l,1,nsomoi) = 0.0d0
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call getApqIJMatrixDims(Isomo, &
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Jsomo, &
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MS, &
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rows, &
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cols)
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orbp = k
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orbq = l
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if ((rows /= rows_old).or.(cols /= cols_old)) then
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deallocate(meMatrix)
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allocate(meMatrix(rows,cols))
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rows_old = rows
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cols_old = cols
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endif
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meMatrix = 0.0d0
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! fill matrix
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call getApqIJMatrixDriver(Isomo, &
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@ -535,20 +531,17 @@ end subroutine get_phase_qp_to_cfg
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meMatrix, &
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rows, &
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cols)
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!print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols,">",rowsmax,colsmax
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!call printMatrix(meMatrix,rows,cols)
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! i -> j
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do ri = 1,rows
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do ci = 1,cols
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!AIJpqContainer(nsomoi,1,k,l,ri,ci) = meMatrix(ri, ci)
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AIJpqContainer(ri,ci,k,l,1,nsomoi) = meMatrix(ri, ci)
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end do
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end do
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end do
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end do
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end do
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deallocate(meMatrix)
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end do
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end do
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end do
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end do
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! Type
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! 2. DOMO -> VMO
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!print *,"Doing DOMO -> VMO"
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