mirror of https://github.com/pfloos/quack
136 lines
3.6 KiB
Fortran
136 lines
3.6 KiB
Fortran
subroutine GTpp_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s,rho1s,Om2s,rho2s,Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
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! Compute the correlation part of the T-matrix self-energy and the renormalization factor
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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) :: 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) :: Om1s(nVVs),Om1t(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) :: Om2s(nOOs),Om2t(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,a,b,p,q,cd,kl
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double precision :: num,eps
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! Output variables
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double precision,intent(inout):: EcGM
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double precision,intent(inout):: Sig(nBas,nBas)
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double precision,intent(inout):: Z(nBas)
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! Initialization
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Sig(:,:) = 0d0
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Z(:) = 0d0
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EcGM = 0d0
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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,nVVs
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eps = e(p) + e(i) - Om1s(cd)
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num = rho1s(p,i,cd)*rho1s(q,i,cd)
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Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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do cd=1,nVVt
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eps = e(p) + e(i) - Om1t(cd)
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num = rho1t(p,i,cd)*rho1t(q,i,cd)
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Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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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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!----------------------------------------------
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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,nOOs
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eps = e(p) + e(a) - Om2s(kl)
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num = rho2s(p,a,kl)*rho2s(q,a,kl)
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Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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do kl=1,nOOt
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eps = e(p) + e(a) - Om2t(kl)
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num = rho2t(p,a,kl)*rho2t(q,a,kl)
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Sig(p,q) = Sig(p,q) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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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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!----------------------------------------------
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! Galitskii-Migdal correlation energy
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!----------------------------------------------
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do i=nC+1,nO
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do j=nC+1,nO
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do cd=1,nVVs
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eps = e(i) + e(j) - Om1s(cd)
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num = rho1s(i,j,cd)*rho1s(i,j,cd)
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EcGM = EcGM + num*eps/(eps**2 + eta**2)
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end do
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do cd=1,nVVt
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eps = e(i) + e(j) - Om1t(cd)
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num = rho1t(i,j,cd)*rho1t(i,j,cd)
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EcGM = EcGM + num*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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do kl=1,nOOs
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eps = e(a) + e(b) - Om2s(kl)
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num = rho2s(a,b,kl)*rho2s(a,b,kl)
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EcGM = EcGM - num*eps/(eps**2 + eta**2)
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end do
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do kl=1,nOOt
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eps = e(a) + e(b) - Om2t(kl)
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num = rho2t(a,b,kl)*rho2t(a,b,kl)
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EcGM = EcGM - num*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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Z(:) = 1d0/(1d0 - Z(:))
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end subroutine
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