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OK with BSE@GT
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@ -15,6 +15,6 @@
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# ACFDT: AC Kx XBS
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F F F
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# BSE: BSE dBSE dTDA evDyn
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F F T F
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T F T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -88,10 +88,10 @@ 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,TAs)
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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,TBs)
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print*,'ab block of TAxs'
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call matout(nS,nS,TAs)
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print*,'ab block of TB'
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call matout(nS,nS,TBs)
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! print*,'ab block of TA'
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! call matout(nS,nS,TAs)
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! print*,'ab block of TB'
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! call matout(nS,nS,TBs)
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!----------------------------------------------
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! Compute T-matrix for alpha-alpha block
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@ -108,16 +108,10 @@ 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,TAt)
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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,TBt)
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print*,'aa block of TA'
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call matout(nS,nS,TAt)
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print*,'aa block of TB'
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call matout(nS,nS,TBt)
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TAs(:,:) = TAs(:,:) - TAt(:,:)
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TBs(:,:) = TBs(:,:) - TBt(:,:)
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TAt(:,:) = - TAs(:,:)
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TBt(:,:) = - TBs(:,:)
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! print*,'aa block of TA'
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! call matout(nS,nS,TAt)
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! print*,'aa block of TB'
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! call matout(nS,nS,TBt)
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!-------------------
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! Singlet manifold
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@ -130,7 +124,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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! Compute BSE singlet excitation energies
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAs,TBs, &
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAs+TAt,TBs+TBt, &
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EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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@ -171,7 +165,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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! Compute BSE triplet excitation energies
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt,TBt, &
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt-TAs,TBt-TBs, &
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EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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@ -80,10 +80,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! Dimensions of the pp-RPA linear reponse matrices
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nOOs = nO*(nO + 1)/2
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nVVs = nV*(nV + 1)/2
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! nOOs = nO*nO
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! nVVs = nV*nV
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! nOOs = nO*(nO + 1)/2
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! nVVs = nV*(nV + 1)/2
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nOOs = nO*nO
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nVVs = nV*nV
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nOOt = nO*(nO - 1)/2
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nVVt = nV*(nV - 1)/2
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@ -103,8 +103,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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!----------------------------------------------
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ispin = 1
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iblock = 1
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! iblock = 3
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! iblock = 1
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iblock = 3
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! Compute linear response
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@ -142,8 +142,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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SigT(:) = 0d0
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Z(:) = 0d0
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iblock = 1
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! iblock = 3
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! iblock = 1
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iblock = 3
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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@ -189,8 +189,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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! Compute the ppRPA correlation energy
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ispin = 1
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! iblock = 3
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iblock = 1
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iblock = 3
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! iblock = 1
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eG0T0,ERI_MO, &
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Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
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@ -48,8 +48,6 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
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call matout(nS,nS,A_BSE)
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A(:,:) = A(:,:) + A_BSE(:,:)
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! if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:)
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! if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:)
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! Tamm-Dancoff approximation
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@ -71,8 +69,6 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
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call matout(nS,nS,B_BSE)
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B(:,:) = B(:,:) + B_BSE(:,:)
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! if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:)
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! if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:)
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! Build A + B and A - B matrices
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