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https://github.com/pfloos/quack
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ok with ehGT
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F F F
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# G0T0 evGT qsGT ehG0T0
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# G0T0 evGT qsGT ehG0T0
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F F F T
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F F F T
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# * unrestricted version available
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# * unrestricted version available
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@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F T T
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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T T T F F F
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F T T F F F
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@ -1,4 +1,4 @@
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2
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2
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H 0. 0. 0.
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H 0. 0. 0.
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H 0. 0. 1.2
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H 0. 0. 1.4
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@ -38,7 +38,7 @@ subroutine ehGT_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,Z)
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do i=nC+1,nO
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do i=nC+1,nO
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do m=1,nS
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do m=1,nS
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eps = e(p) - e(i) + Om(m)
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eps = e(p) - e(i) + Om(m)
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Z(p) = Z(p) - rhoL(p,i,m)*rhoR(p,i,m)*(eps/(eps**2 + eta**2))**2
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Z(p) = Z(p) - rhoL(i,p,m)*rhoR(i,p,m)*(eps/(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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end do
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end do
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@ -43,7 +43,7 @@ subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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do i=nC+1,nO
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do i=nC+1,nO
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do m=1,nS
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do m=1,nS
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eps = e(p) - e(i) + Om(m)
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eps = e(p) - e(i) + Om(m)
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SigC(p) = SigC(p) + rhoL(p,i,m)*rhoR(p,i,m)*eps/(eps**2 + eta**2)
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SigC(p) = SigC(p) + rhoL(i,p,m)*rhoR(i,p,m)*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 do
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end do
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end do
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