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https://github.com/pfloos/quack
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fix bug in T matrix
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388db3ca6e
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F F T F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD DCD CCSD CCSD(T)
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@ -11,11 +11,11 @@
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# RPA* RPAx* ppRPA
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F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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T F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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T F F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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# * unrestricted version available
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@ -60,7 +60,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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end do
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do kl=1,nOO
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
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chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
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end do
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A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
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@ -77,7 +77,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
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end do
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A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
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A_dyn(ia,jb) = A_dyn(ia,jb) + 2d0*lambda*chi
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end do
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end do
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@ -63,7 +63,7 @@ subroutine dynamic_Tmatrix_ZA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 2d0*lambda*chi
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 2d0*lambda*chi
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end do
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end do
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@ -52,8 +52,8 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
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do kl=1,nOO
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eps = Omega2(kl)**2 + eta**2
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! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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enddo
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TA(ia,jb) = TA(ia,jb) + 2d0*lambda*chi
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@ -52,8 +52,8 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
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do kl=1,nOO
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eps = Omega2(kl)**2 + eta**2
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! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
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! chi = chi - lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
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chi = chi - rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
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enddo
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TB(ia,jb) = TB(ia,jb) + 2d0*lambda*chi
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