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renormalized GT
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02f7a03385
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src/GT/regularized_renormalization_factor_Tmatrix.f90
Normal file
74
src/GT/regularized_renormalization_factor_Tmatrix.f90
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@ -0,0 +1,74 @@
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subroutine regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
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! Compute renormalization factor of the T-matrix self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,a,p,cd,kl
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double precision :: eps
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double precision :: kappa
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double precision :: fk,dfk
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! Output variables
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double precision,intent(out) :: Z(nBas)
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!-----------------------------------------!
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! Parameters for regularized calculations !
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!-----------------------------------------!
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kappa = 1.1d0
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! Occupied part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
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dfk = dfk*fk
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Z(p) = Z(p) - rho1(p,i,cd)**2*dfk
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enddo
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enddo
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enddo
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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=1,nV-nR
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do kl=1,nOO
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eps = e(p) + e(nO+a) - Omega2(kl)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
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dfk = dfk*fk
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Z(p) = Z(p) - rho2(p,nO+a,kl)**2*dfk
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enddo
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enddo
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enddo
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end subroutine regularized_renormalization_factor_Tmatrix
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80
src/GT/regularized_self_energy_Tmatrix.f90
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80
src/GT/regularized_self_energy_Tmatrix.f90
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@ -0,0 +1,80 @@
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subroutine regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
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! Compute the correlation part of the T-matrix self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,a,p,q,cd,kl
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double precision :: eps
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double precision :: kappa
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double precision :: fk
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! Output variables
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double precision,intent(inout) :: SigT(nBas,nBas)
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!-----------------------------------------!
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! Parameters for regularized calculations !
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!-----------------------------------------!
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kappa = 1.1d0
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigT(p,q) = SigT(p,q) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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enddo
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!----------------------------------------------
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! Virtual part of the T-matrix self-energy
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do kl=1,nOO
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eps = e(p) + e(a) - Omega2(kl)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigT(p,q) = SigT(p,q) + rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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enddo
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end subroutine regularized_self_energy_Tmatrix
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76
src/GT/regularized_self_energy_Tmatrix_diag.f90
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76
src/GT/regularized_self_energy_Tmatrix_diag.f90
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@ -0,0 +1,76 @@
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subroutine regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
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! Compute diagonal of the correlation part of the T-matrix self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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integer :: i,a,p,cd,kl
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double precision :: eps
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double precision :: kappa
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double precision :: fk
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! Output variables
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double precision,intent(inout) :: SigT(nBas)
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!-----------------------------------------!
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! Parameters for regularized calculations !
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!-----------------------------------------!
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kappa = 1.1d0
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!----------------------------------------------
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! Occupied part of the T-matrix self-energy
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do cd=1,nVV
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eps = e(p) + e(i) - Omega1(cd)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigT(p) = SigT(p) + rho1(p,i,cd)**2*fk
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enddo
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enddo
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enddo
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!----------------------------------------------
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! Virtual part of the T-matrix self-energy
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!----------------------------------------------
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do kl=1,nOO
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eps = e(p) + e(a) - Omega2(kl)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigT(p) = SigT(p) + rho2(p,a,kl)**2*fk
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enddo
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enddo
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enddo
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end subroutine regularized_self_energy_Tmatrix_diag
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@ -19,7 +19,7 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,cd,kl
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integer :: i,a,p,cd,kl
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double precision :: eps
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! Output variables
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@ -23,7 +23,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,q,cd,kl
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integer :: i,a,p,q,cd,kl
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double precision :: eps
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! Output variables
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@ -23,7 +23,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
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! Local variables
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integer :: i,j,k,l,a,b,c,d,p,cd,kl
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integer :: i,a,p,cd,kl
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double precision :: eps
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! Output variables
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