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https://github.com/pfloos/quack
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108 lines
2.6 KiB
Fortran
108 lines
2.6 KiB
Fortran
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, &
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Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
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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) :: nOOs,nOOt
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integer,intent(in) :: nVVs,nVVt
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt)
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double precision,intent(in) :: rho1s(nBas,nBas,nVVs),rho1t(nBas,nBas,nVVt)
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double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt)
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double precision,intent(in) :: rho2s(nBas,nBas,nOOs),rho2t(nBas,nBas,nOOt)
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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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double precision :: eps
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! Output variables
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double precision,intent(out) :: Z(nBas)
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! Initialize
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Z(:) = 0d0
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!----------------------------------------------
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! Singlet part of the T-matrix self-energy
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!----------------------------------------------
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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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cd = 0
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do c=nO+1,nBas-nR
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do d=nO+1,c
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cd = cd + 1
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eps = e(p) + e(i) - Omega1s(cd)
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Z(p) = Z(p) - 2d0*rho1s(p,i,cd)**2/eps**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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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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kl = 0
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do k=nC+1,nO
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do l=nC+1,k
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kl = kl + 1
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eps = e(p) + e(a) - Omega2s(kl)
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Z(p) = Z(p) - 2d0*rho2s(p,a,kl)**2/eps**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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! Triplet part of the T-matrix self-energy
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!----------------------------------------------
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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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cd = 0
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do c=nO+1,nBas-nR
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do d=nO+1,c-1
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cd = cd + 1
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eps = e(p) + e(i) - Omega1t(cd)
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Z(p) = Z(p) - 2d0*rho1t(p,i,cd)**2/eps**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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! Virtual part of the T-matrix self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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kl = 0
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do k=nC+1,nO
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do l=nC+1,k-1
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kl = kl + 1
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eps = e(p) + e(a) - Omega2t(kl)
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Z(p) = Z(p) - 2d0*rho2t(p,a,kl)**2/eps**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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! Compute renormalization factor from derivative of SigT
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine renormalization_factor_Tmatrix
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