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rename routines
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@ -1,6 +1,6 @@
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subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ)
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subroutine MFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,EcLZ)
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! Compute Loos-Fromager's LDA contribution to Levy-Zahariev shift
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! Compute Marut-Fromager-Loos's LDA contribution to Levy-Zahariev shift
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implicit none
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@ -19,7 +19,7 @@ subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,E
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logical :: LDA_centered = .false.
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integer :: iEns
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double precision :: EcLZLDA(nsp)
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double precision,allocatable :: aLF(:,:)
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: EcLZeLDA(:,:)
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! Output variables
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@ -29,27 +29,27 @@ subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,E
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! Allocation
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allocate(aLF(3,nEns),EcLZeLDA(nsp,nEns))
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allocate(aMFL(3,nEns),EcLZeLDA(nsp,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aLF(1,1) = -0.0238184d0
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aLF(2,1) = +0.00575719d0
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aLF(3,1) = +0.0830576d0
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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00575719d0
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aMFL(3,1) = +0.0830576d0
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aLF(1,2) = -0.0282814d0
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aLF(2,2) = +0.00340758d0
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aLF(3,2) = +0.0663967d0
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aMFL(1,2) = -0.0282814d0
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aMFL(2,2) = +0.00340758d0
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aMFL(3,2) = +0.0663967d0
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aLF(1,3) = -0.0144633d0
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aLF(2,3) = -0.0504501d0
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aLF(3,3) = +0.0331287d0
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aMFL(1,3) = -0.0144633d0
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aMFL(2,3) = -0.0504501d0
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aMFL(3,3) = +0.0331287d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call elda_correlation_Levy_Zahariev_shift(nEns,aLF(:,iEns),nGrid,weight(:),rho(:,:),EcLZeLDA(:,iEns))
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call elda_correlation_Levy_Zahariev_shift(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:,:),EcLZeLDA(:,iEns))
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end do
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@ -79,4 +79,4 @@ subroutine LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight,rho,E
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enddo
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end subroutine LF19_lda_correlation_Levy_Zahariev_shift
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end subroutine MFL20_lda_correlation_Levy_Zahariev_shift
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@ -1,4 +1,4 @@
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subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
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subroutine MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
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! Compute eLDA correlation part of the derivative discontinuity
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@ -16,7 +16,7 @@ subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,
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! Local variables
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integer :: iEns,jEns
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double precision,allocatable :: aLF(:,:)
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double precision,allocatable :: aMFL(:,:)
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double precision :: dEc(nsp,nEns)
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double precision,external :: Kronecker_delta
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@ -26,27 +26,27 @@ subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,
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! Allocation
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allocate(aLF(3,nEns))
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allocate(aMFL(3,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aLF(1,1) = -0.0238184d0
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aLF(2,1) = +0.00575719d0
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aLF(3,1) = +0.0830576d0
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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00575719d0
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aMFL(3,1) = +0.0830576d0
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aLF(1,2) = -0.0282814d0
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aLF(2,2) = +0.00340758d0
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aLF(3,2) = +0.0663967d0
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aMFL(1,2) = -0.0282814d0
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aMFL(2,2) = +0.00340758d0
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aMFL(3,2) = +0.0663967d0
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aLF(1,3) = -0.0144633d0
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aLF(2,3) = -0.0504501d0
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aLF(3,3) = +0.0331287d0
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aMFL(1,3) = -0.0144633d0
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aMFL(2,3) = -0.0504501d0
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aMFL(3,3) = +0.0331287d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call elda_correlation_energy(nEns,aLF(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
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call elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
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end do
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@ -60,4 +60,4 @@ subroutine LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,
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end do
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end do
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end subroutine LF19_lda_correlation_derivative_discontinuity
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end subroutine MFL20_lda_correlation_derivative_discontinuity
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@ -1,4 +1,4 @@
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subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
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subroutine MFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ec)
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! Compute eLDA correlation energy
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@ -19,7 +19,7 @@ subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rh
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logical :: LDA_centered = .false.
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integer :: iEns,isp
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double precision :: EcLDA(nsp)
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double precision,allocatable :: aLF(:,:)
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: EceLDA(:,:)
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! Output variables
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@ -28,27 +28,27 @@ subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rh
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! Allocation
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allocate(aLF(3,nEns),EceLDA(nsp,nEns))
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allocate(aMFL(3,nEns),EceLDA(nsp,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aLF(1,1) = -0.0238184d0
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aLF(2,1) = +0.00575719d0
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aLF(3,1) = +0.0830576d0
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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00575719d0
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aMFL(3,1) = +0.0830576d0
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aLF(1,2) = -0.0282814d0
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aLF(2,2) = +0.00340758d0
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aLF(3,2) = +0.0663967d0
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aMFL(1,2) = -0.0282814d0
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aMFL(2,2) = +0.00340758d0
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aMFL(3,2) = +0.0663967d0
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aLF(1,3) = -0.0144633d0
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aLF(2,3) = -0.0504501d0
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aLF(3,3) = +0.0331287d0
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aMFL(1,3) = -0.0144633d0
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aMFL(2,3) = -0.0504501d0
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aMFL(3,3) = +0.0331287d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call elda_correlation_individual_energy(nEns,aLF(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
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call elda_correlation_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
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end do
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@ -78,4 +78,4 @@ subroutine LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,rh
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enddo
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enddo
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end subroutine LF19_lda_correlation_individual_energy
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end subroutine MFL20_lda_correlation_individual_energy
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@ -37,9 +37,9 @@ subroutine lda_correlation_Levy_Zahariev_shift(DFA,nEns,wEns,nGrid,weight,rho,Ec
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! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
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case ('LF19')
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case ('MFL20')
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call LF19_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:,:),EcLZ(:))
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call MFL20_lda_correlation_Levy_Zahariev_shift(nEns,wEns,nGrid,weight(:),rho(:,:),EcLZ(:))
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case default
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@ -40,9 +40,9 @@ subroutine lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,r
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! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
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case ('LF19')
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case ('MFL20')
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call LF19_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:,:),Ec(:,:))
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call MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:,:),Ec(:,:))
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case default
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@ -37,9 +37,9 @@ subroutine lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,rho
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! Loos-Fromager weight-dependent correlation functional: Loos and Fromager (in preparation)
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case ('LF19')
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case ('MFL20')
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call LF19_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
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call MFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:,:),rho(:,:),Ec(:))
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case default
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