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https://github.com/pfloos/quack
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fix bug GM@GT
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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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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# MP2* MP3 MP2-F12
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F F F
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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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* ufG0W0 ufGW
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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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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -91,10 +91,10 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
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call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
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if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
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if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
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! print*,'aa block of TA'
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print*,'aa block of TA'
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! call matout(nS,nS,TA)
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call matout(nS,nS,TA)
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! print*,'aa block of TB'
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print*,'aa block of TB'
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! call matout(nS,nS,TB)
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call matout(nS,nS,TB)
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!----------------------------------------------
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!----------------------------------------------
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! Compute T-matrix for alpha-alpha block
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! Compute T-matrix for alpha-alpha block
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@ -111,10 +111,10 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
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call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
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if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
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if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
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! print*,'aa+ab block of TA'
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print*,'aa+ab block of TA'
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! call matout(nS,nS,TA)
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call matout(nS,nS,TA)
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! print*,'aa+ab block of TB'
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print*,'aa+ab block of TB'
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! call matout(nS,nS,TB)
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call matout(nS,nS,TB)
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!-------------------
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!-------------------
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! Singlet manifold
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! Singlet manifold
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@ -68,7 +68,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
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do i=nC+1,nO
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do i=nC+1,nO
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do j=nC+1,nO
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do j=nC+1,nO
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do cd=1,nVV
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do cd=1,nVV
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eps = e(i) + e(j) - Omega2(cd)
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eps = e(i) + e(j) - Omega1(cd)
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EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
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EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**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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@ -64,7 +64,7 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
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do i=nC+1,nO
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do i=nC+1,nO
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do j=nC+1,nO
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do j=nC+1,nO
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do cd=1,nVV
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do cd=1,nVV
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eps = e(i) + e(j) - Omega2(cd)
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eps = e(i) + e(j) - Omega1(cd)
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EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
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EcGM = EcGM - rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**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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