mirror of https://github.com/pfloos/quack
231 lines
6.6 KiB
Fortran
231 lines
6.6 KiB
Fortran
subroutine UGTpp_self_energy(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,nPab,nPbb,e,Om1aa,Om1ab,Om1bb,&
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rho1aa,rho1ab,rho1bb,Om2aa,Om2ab,Om2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT,Z)
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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(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nHaa,nHab,nHbb
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integer,intent(in) :: nPaa,nPab,nPbb
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: Om1aa(nPaa),Om1ab(nPab),Om1bb(nPbb)
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double precision,intent(in) :: rho1aa(nBas,nBas,nPaa),rho1ab(nBas,nBas,nPab)
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double precision,intent(in) :: rho1bb(nBas,nBas,nPbb)
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double precision,intent(in) :: Om2aa(nHaa),Om2ab(nHab),Om2bb(nHbb)
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double precision,intent(in) :: rho2aa(nBas,nBas,nHaa),rho2ab(nBas,nBas,nHab)
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double precision,intent(in) :: rho2bb(nBas,nBas,nHbb)
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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(nspin)
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double precision,intent(inout) :: SigT(nBas,nBas,nspin)
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double precision,intent(inout) :: Z(nBas,nspin)
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! Initialization
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EcGM(:) = 0d0
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SigT(:,:,:) = 0d0
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Z(:,:) = 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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!spin up part
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do p=nC(1)+1,nBas-nR(1)
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do q=nC(1)+1,nBas-nR(1)
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do i=nC(1)+1,nO(1)
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do cd=1,nPaa
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eps = e(p,1) + e(i,1) - Om1aa(cd)
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num = rho1aa(p,i,cd)*rho1aa(q,i,cd)
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SigT(p,q,1) = SigT(p,q,1) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,1) = Z(p,1) - 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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do i=nC(2)+1,nO(2)
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do cd=1,nPab
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eps = e(p,1) + e(i,1) - Om1ab(cd)
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num = rho1ab(p,i,cd)*rho1ab(q,i,cd)
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SigT(p,q,1) = SigT(p,q,1) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,1) = Z(p,1) - 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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!spin down part
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do p=nC(2)+1,nBas-nR(2)
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do q=nC(2)+1,nBas-nR(2)
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do i=nC(2)+1,nO(2)
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do cd=1,nPbb
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eps = e(p,2) + e(i,2) - Om1bb(cd)
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num = rho1bb(p,i,cd)*rho1bb(q,i,cd)
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SigT(p,q,2) = SigT(p,q,2) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,2) = Z(p,2) - 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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do i=nC(2)+1,nO(2)
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do cd=1,nPab
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eps = e(p,2) + e(i,2) - Om1ab(cd)
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num = rho1ab(p,i,cd)*rho1ab(q,i,cd)
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SigT(p,q,2) = SigT(p,q,2) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,2) = Z(p,2) - 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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! spin up part
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do p=nC(1)+1,nBas-nR(1)
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do q=nC(1)+1,nBas-nR(1)
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do a=nO(1)+1,nBas-nR(1)
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do kl=1,nHaa
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eps = e(p,1) + e(a,1) - Om2aa(kl)
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num = rho2aa(p,a,kl)*rho2aa(q,a,kl)
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SigT(p,q,1) = SigT(p,q,1) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,1) = Z(p,1) - 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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do a=nO(1)+1,nBas-nR(1)
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do kl=1,nHab
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eps = e(p,1) + e(a,1) - Om2ab(kl)
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num = rho2ab(p,a,kl)*rho2ab(q,a,kl)
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SigT(p,q,1) = SigT(p,q,1) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,1) = Z(p,1) - 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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!spin down part
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do p=nC(2)+1,nBas-nR(2)
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do q=nC(2)+1,nBas-nR(2)
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do a=nO(2)+1,nBas-nR(2)
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do kl=1,nHbb
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eps = e(p,2) + e(a,2) - Om2bb(kl)
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num = rho2bb(p,a,kl)*rho2bb(q,a,kl)
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SigT(p,q,2) = SigT(p,q,2) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,2) = Z(p,2) - 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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do a=nO(2)+1,nBas-nR(2)
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do kl=1,nHab
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eps = e(p,2) + e(a,2) - Om2ab(kl)
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num = rho2ab(p,a,kl)*rho2ab(q,a,kl)
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SigT(p,q,2) = SigT(p,q,2) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,2) = Z(p,2) - 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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Z(:,:) = 1d0/(1d0 - Z(:,:))
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!----------------------------------------------
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! Galitskii-Migdal correlation energy
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!----------------------------------------------
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!spin up part
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do i=nC(1)+1,nO(1)
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do j=nC(1)+1,nO(1)
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do cd=1,nPaa
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eps = e(i,1) + e(j,1) - Om1aa(cd)
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EcGM(1) = EcGM(1) + rho1aa(i,j,cd)*rho1aa(i,j,cd)*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 i=nC(1)+1,nO(1)
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do j=nC(2)+1,nO(2)
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do cd=1,nPab
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eps = e(i,1) + e(j,1) - Om1ab(cd)
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EcGM(1) = EcGM(1) + rho1ab(i,j,cd)*rho1ab(i,j,cd)*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)+1,nBas-nR(1)
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do b=nO(1)+1,nBas-nR(1)
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do kl=1,nHaa
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eps = e(a,1) + e(b,1) - Om2aa(kl)
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EcGM(1) = EcGM(1) - rho2aa(a,b,kl)*rho2aa(a,b,kl)*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)+1,nBas-nR(1)
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do b=nO(1)+1,nBas-nR(1)
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do kl=1,nHab
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eps = e(a,1) + e(b,1) - Om2ab(kl)
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EcGM(1) = EcGM(1) - rho2ab(a,b,kl)*rho2ab(a,b,kl)*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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! spin down part
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do i=nC(2)+1,nO(2)
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do j=nC(2)+1,nO(2)
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do cd=1,nPbb
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eps = e(i,2) + e(j,2) - Om1bb(cd)
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EcGM(2) = EcGM(2) + rho1bb(i,j,cd)*rho1bb(i,j,cd)*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 i=nC(1)+1,nO(1)
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do j=nC(2)+1,nO(2)
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do cd=1,nPab
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eps = e(i,2) + e(j,2) - Om1ab(cd)
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EcGM(2) = EcGM(2) + rho1ab(i,j,cd)*rho1ab(i,j,cd)*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)+1,nBas-nR(1)
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do b=nO(2)+1,nBas-nR(2)
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do kl=1,nHab
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eps = e(a,2) + e(b,2) - Om2ab(kl)
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EcGM(2) = EcGM(2) - rho2ab(a,b,kl)*rho2ab(a,b,kl)*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(2)+1,nBas-nR(2)
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do b=nO(2)+1,nBas-nR(2)
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do kl=1,nHbb
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eps = e(a,2) + e(b,2) - Om2bb(kl)
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EcGM(2) = EcGM(2) - rho2bb(a,b,kl)*rho2bb(a,b,kl)*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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end subroutine
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