mirror of https://github.com/pfloos/quack
saving work in GHF
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@ -1,5 +1,5 @@
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subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nBas2,nO,S,T,V,Hc,ERI,dipole_int,X,EHF,e,c,P)
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nBas,nBas2,nO,Ov,T,V,Hc,ERI,dipole_int,Or,EHF,e,c,P)
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! Perform unrestricted Hartree-Fock calculation
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@ -23,11 +23,11 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: Ov(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: Or(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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@ -41,10 +41,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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integer :: n_diis
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double precision :: Conv
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double precision :: rcond
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: ET,ETaa,ETab,ETba,ETbb
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double precision :: EV,EVaa,EVab,EVba,EVbb
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double precision :: EJ,EJaa,EJab,EJba,EJbb
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double precision :: Ex,Exaa,Exab,Exba,Exbb
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double precision :: dipole(ncart)
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double precision,allocatable :: Caa(:,:),Cab(:,:),Cba(:,:),Cbb(:,:)
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@ -55,6 +55,8 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Fp(:,:)
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double precision,allocatable :: Cp(:,:)
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double precision,allocatable :: S(:,:)
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double precision,allocatable :: X(:,:)
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double precision,allocatable :: err(:,:)
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double precision,allocatable :: err_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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@ -87,12 +89,13 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Memory allocation
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allocate(Caa(nBas,nBas),Cab(nBas,nBas),Cba(nBas,nBas),Cbb(nBas,nBas), &
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Jaa(nBas,nBas),Jab(nBas,nBas),Jba(nBas,nBas),Jbb(nBas,nBas), &
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Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
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Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), &
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Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
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F(nBas2,nBas2),Fp(nBas2,nBas2),Cp(nBas2,nBas2),err(nBas2,nBas2), &
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allocate(Caa(nBas,nBas),Cab(nBas,nBas),Cba(nBas,nBas),Cbb(nBas,nBas), &
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Jaa(nBas,nBas),Jab(nBas,nBas),Jba(nBas,nBas),Jbb(nBas,nBas), &
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Kaa(nBas,nBas),Kab(nBas,nBas),Kba(nBas,nBas),Kbb(nBas,nBas), &
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Faa(nBas,nBas),Fab(nBas,nBas),Fba(nBas,nBas),Fbb(nBas,nBas), &
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Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas), &
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F(nBas2,nBas2),Fp(nBas2,nBas2),Cp(nBas2,nBas2), &
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S(nBas2,nBas2),X(nBas2,nBas2),err(nBas2,nBas2), &
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err_diis(nBas2Sq,max_diis),F_diis(nBas2Sq,max_diis))
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! Guess coefficients and demsity matrices
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@ -113,21 +116,25 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Construct super overlap matrix
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! TO DO
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S( : , : ) = 0d0
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S( 1:nBas , 1:nBas ) = Ov(1:nBas,1:nBas)
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S(nBas+1:nBas2,nBas+1:nBas2) = Ov(1:nBas,1:nBas)
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! Construct super orthogonalization matrix
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! TO DO
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X( : , : ) = 0d0
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X( 1:nBas , 1:nBas ) = Or(1:nBas,1:nBas)
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X(nBas+1:nBas2,nBas+1:nBas2) = Or(1:nBas,1:nBas)
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!------------------------------------------------------------------------
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! Main SCF loop
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!------------------------------------------------------------------------
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write(*,*)
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write(*,*)'----------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(UHF)','|','Ex(UHF)','|','Conv','|'
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write(*,*)'----------------------------------------------------------'
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write(*,*)'-----------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A161X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X)') &
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'|','#','|','E(GHF)','|','EJ(GHF)','|','Ex(GHF)','|','Conv','|'
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write(*,*)'-----------------------------------------------------------------------'
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do while(Conv > thresh .and. nSCF < maxSCF)
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@ -165,18 +172,18 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Check convergence
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! err(:,:) = matmul(F(:,:),matmul(P(:,:),S(:,:))) - matmul(matmul(S(:,:),P(:,:)),F(:,:))
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err(:,:) = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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! if(nSCF > 1) conv = maxval(abs(err(:,:)))
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if(nSCF > 1) Conv = maxval(abs(err))
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! DIIS extrapolation
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! if(max_diis > 1) then
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if(max_diis > 1) then
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBas2Sq,nBas2Sq,n_diis,err_diis(:,1:n_diis),F_diis(:,1:n_diis),err,F)
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! end if
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end if
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! Level-shifting
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@ -201,7 +208,10 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Form individual coefficient matrices
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! TO DO
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Caa(1:nBas,1:nBas) = C( 1:nBas , 1:nBas )
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Cab(1:nBas,1:nBas) = C(nBas+1:nBas2, 1:nBas )
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Cba(1:nBas,1:nBas) = C( 1:nBas ,nBas+1:nBas2)
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Cbb(1:nBas,1:nBas) = C(nBas+1:nBas2,nBas+1:nBas2)
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! Mix guess for UHF solution in singlet states
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@ -220,39 +230,45 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Kinetic energy
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! do ispin=1,nspin
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! ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
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! end do
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ETaa = trace_matrix(nBas,matmul(Paa,T))
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ETab = trace_matrix(nBas,matmul(Pab,T))
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ETba = trace_matrix(nBas,matmul(Pba,T))
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ETbb = trace_matrix(nBas,matmul(Pbb,T))
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ET = ETaa + ETab + ETba + ETbb
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! Potential energy
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! do ispin=1,nspin
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! EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
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! end do
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EVaa = trace_matrix(nBas,matmul(Paa,V))
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EVab = trace_matrix(nBas,matmul(Pab,V))
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EVba = trace_matrix(nBas,matmul(Pba,V))
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EVbb = trace_matrix(nBas,matmul(Pbb,V))
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! Hartree energy
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EV = EVaa + EVab + EVba + EVbb
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! EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
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! EJ(2) = trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2)))
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! EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
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! Hartree energy: 16 terms?
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EJaa = trace_matrix(nBas,matmul(Paa,Jaa))
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EJ = EJaa
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! Exchange energy
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! do ispin=1,nspin
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! Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
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! end do
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Exaa = -0.5d0*trace_matrix(nBas,matmul(Paa,Kaa))
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Ex = Exaa
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! Total energy
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! EHF = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
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EHF = ET + EV + EJ + Ex
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! Dump results
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! write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
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! '|',nSCF,'|',EHF + ENuc,'|',sum(Ex(:)),'|',conv,'|'
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',EHF + ENuc,'|',EJ,'|',Ex,'|',conv,'|'
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end do
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write(*,*)'----------------------------------------------------------'
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write(*,*)'-----------------------------------------------------------------------'
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!------------------------------------------------------------------------
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! End of SCF loop
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!------------------------------------------------------------------------
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