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@ -22,6 +22,7 @@ subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI
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! Local variables
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! Local variables
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double precision,external :: Kronecker_delta
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double precision :: dem,num
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double precision :: dem,num
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integer :: i,j,k,l,m
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integer :: i,j,k,l,m
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integer :: e
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integer :: e
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@ -55,36 +56,38 @@ subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI
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do e=nO+1,nBas-nR
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do e=nO+1,nBas-nR
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) &
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num = 2d0*ERI(i,m,k,e)*ERI(e,j,m,l) - ERI(i,m,k,e)*ERI(e,j,l,m) &
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- ERI(i,e,m,k)*ERI(j,m,l,e) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l)
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- ERI(i,m,e,k)*ERI(e,j,m,l) - ERI(i,m,e,k)*ERI(e,j,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) &
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num = 2d0*ERI(j,m,k,e)*ERI(e,i,m,l) - ERI(j,m,k,e)*ERI(e,i,l,m) &
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- ERI(j,e,m,k)*ERI(i,m,l,e) + 2d0*ERI(j,e,m,k)*ERI(i,m,e,l)
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- ERI(j,m,e,k)*ERI(e,i,m,l) - ERI(j,m,e,k)*ERI(e,i,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(i,m,k,e)*ERI(j,e,l,m) - ERI(i,m,k,e)*ERI(j,e,m,l) &
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num = 2d0*ERI(i,e,k,m)*ERI(m,j,e,l) - ERI(i,e,k,m)*ERI(m,j,l,e) &
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- ERI(i,m,e,k)*ERI(j,e,l,m) + 2d0*ERI(i,m,e,k)*ERI(j,e,m,l)
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- ERI(i,e,m,k)*ERI(m,j,e,l) - ERI(i,e,m,k)*ERI(m,j,l,e)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(j,m,k,e)*ERI(i,e,l,m) - ERI(j,m,k,e)*ERI(i,e,m,l) &
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num = 2d0*ERI(j,e,k,m)*ERI(m,i,e,l) - ERI(j,e,k,m)*ERI(m,i,l,e) &
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- ERI(j,m,e,k)*ERI(i,e,l,m) + 2d0*ERI(j,m,e,k)*ERI(i,e,m,l)
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- ERI(j,e,m,k)*ERI(m,i,e,l) - ERI(j,e,m,k)*ERI(m,i,l,e)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**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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KD_dyn(ij,kl) = lambda*KD_dyn(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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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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@ -111,28 +114,32 @@ subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI
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do e=nO+1,nBas-nR
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do e=nO+1,nBas-nR
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) - ERI(i,e,m,k)*ERI(j,m,l,e)
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num = 2d0*ERI(i,m,k,e)*ERI(e,j,m,l) - ERI(i,m,k,e)*ERI(e,j,l,m) &
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- ERI(i,m,e,k)*ERI(e,j,m,l) - ERI(i,m,e,k)*ERI(e,j,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) - ERI(j,e,m,k)*ERI(i,m,l,e)
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num = 2d0*ERI(j,m,k,e)*ERI(e,i,m,l) - ERI(j,m,k,e)*ERI(e,i,l,m) &
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- ERI(j,m,e,k)*ERI(e,i,m,l) - ERI(j,m,e,k)*ERI(e,i,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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num = 2d0*ERI(i,m,k,e)*ERI(j,e,l,m) - ERI(i,m,k,e)*ERI(j,e,m,l) - ERI(i,m,e,k)*ERI(j,e,l,m)
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num = 2d0*ERI(i,e,k,m)*ERI(m,j,e,l) - ERI(i,e,k,m)*ERI(m,j,l,e) &
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- ERI(i,e,m,k)*ERI(m,j,e,l) - ERI(i,e,m,k)*ERI(m,j,l,e)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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num = 2d0*ERI(j,m,k,e)*ERI(i,e,l,m) - ERI(j,m,k,e)*ERI(i,e,m,l) - ERI(j,m,e,k)*ERI(i,e,l,m)
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num = 2d0*ERI(j,e,k,m)*ERI(m,i,e,l) - ERI(j,e,k,m)*ERI(m,i,l,e) &
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- ERI(j,e,m,k)*ERI(m,i,e,l) - ERI(j,e,m,k)*ERI(m,i,l,e)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**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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@ -37,7 +37,7 @@ subroutine RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,n
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integer :: ab,ij,kl
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integer :: ab,ij,kl
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integer :: maxOO = 10
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integer :: maxOO = 10
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integer :: maxVV = 10
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integer :: maxVV = 0
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double precision,allocatable :: Om1_dyn(:)
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double precision,allocatable :: Om1_dyn(:)
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double precision,allocatable :: Om2_dyn(:)
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double precision,allocatable :: Om2_dyn(:)
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@ -155,7 +155,7 @@ subroutine RGTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,
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Cpp(:,:) = Cpp(:,:) + TCs(:,:) - TCt(:,:)
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Cpp(:,:) = Cpp(:,:) + TCs(:,:) - TCt(:,:)
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Dpp(:,:) = Dpp(:,:) + TDs(:,:) - TDt(:,:)
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Dpp(:,:) = Dpp(:,:) + TDs(:,:) - TDt(:,:)
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call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcBSE(ispin))
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call ppLR(TDA,nOOs,nVVs,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcBSE(ispin))
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call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
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call ppLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,dipole_int,Om1t,X1t,Y1t,Om2t,X2t,Y2t)
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@ -379,7 +379,6 @@ subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS
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deallocate(KB_sta,KC_sta,KD_sta)
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deallocate(KB_sta,KC_sta,KD_sta)
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deallocate(Om1,X1,Y1,Om2,X2,Y2)
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deallocate(Om1,X1,Y1,Om2,X2,Y2)
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end if
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end if
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end subroutine
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end subroutine
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@ -55,30 +55,24 @@ subroutine RGW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,e
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kl = kl + 1
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kl = kl + 1
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do m=1,nS
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do m=1,nS
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num = (rho(i,k,m)*rho(j,l,m) + rho(j,k,m)*rho(i,l,m))/2
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dem = OmBSE - eGW(k) + Om(m) - eGW(i)
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! dem = - Om(m)
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num = rho(i,k,m)*rho(j,l,m)
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dem = - OmBSE - Om(m) + eGW(j) + eGW(l)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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dem = - OmBSE - Om(m) + eGW(i) + eGW(k)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(k) + Om(m) - eGW(j)
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dem = - OmBSE - Om(m) + eGW(i) + eGW(l)
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num = rho(j,k,m)*rho(i,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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dem = - OmBSE - Om(m) + eGW(j) + eGW(k)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(l) + Om(m) - eGW(j)
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num = rho(i,k,m)*rho(j,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(l) + Om(m) - eGW(i)
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num = rho(j,k,m)*rho(i,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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@ -106,30 +100,23 @@ subroutine RGW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,e
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kl = kl + 1
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kl = kl + 1
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do m=1,nS
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do m=1,nS
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num = (rho(i,k,m)*rho(j,l,m) - rho(j,k,m)*rho(i,l,m))/2
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! dem = - Om(m)
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dem = - OmBSE - Om(m) + eGW(j) + eGW(l)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(k) + Om(m) - eGW(i)
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dem = - OmBSE - Om(m) + eGW(i) + eGW(k)
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num = rho(i,k,m)*rho(j,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
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dem = - OmBSE - Om(m) + eGW(i) + eGW(l)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(k) + Om(m) - eGW(j)
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dem = - OmBSE - Om(m) + eGW(j) + eGW(k)
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num = rho(j,k,m)*rho(i,l,m)
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
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ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE - eGW(l) + Om(m) - eGW(j)
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num = rho(i,k,m)*rho(j,l,m)
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||||||
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||||||
KD_dyn(ij,kl) = KD_dyn(ij,kl) - num*dem/(dem**2 + eta**2)
|
|
||||||
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
||||||
|
|
||||||
dem = OmBSE - eGW(l) + Om(m) - eGW(i)
|
|
||||||
num = rho(j,k,m)*rho(i,l,m)
|
|
||||||
|
|
||||||
KD_dyn(ij,kl) = KD_dyn(ij,kl) + num*dem/(dem**2 + eta**2)
|
|
||||||
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
|
||||||
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|
||||||
end do
|
end do
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|
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|
@ -40,7 +40,7 @@ subroutine RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO
|
|||||||
|
|
||||||
integer :: ab,ij,kl
|
integer :: ab,ij,kl
|
||||||
|
|
||||||
integer :: maxOO = 10
|
integer :: maxOO = 500
|
||||||
integer :: maxVV = 0
|
integer :: maxVV = 0
|
||||||
|
|
||||||
double precision,allocatable :: Om1_dyn(:)
|
double precision,allocatable :: Om1_dyn(:)
|
||||||
@ -130,8 +130,8 @@ subroutine RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO
|
|||||||
call RGW_ppBSE_dynamic_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KC_dyn,ZC_dyn)
|
call RGW_ppBSE_dynamic_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KC_dyn,ZC_dyn)
|
||||||
call RGW_ppBSE_dynamic_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
|
call RGW_ppBSE_dynamic_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
|
||||||
|
|
||||||
Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) &
|
Z2_dyn(kl) = dot_product(X2(ij,:),matmul(ZC_dyn,X2(ij,:))) &
|
||||||
+ dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
|
+ dot_product(Y2(ij,:),matmul(ZD_dyn,Y2(ij,:)))
|
||||||
|
|
||||||
Om2_dyn(kl) = dot_product(X2(:,ij),matmul(KC_dyn - KC_sta,X2(:,ij))) &
|
Om2_dyn(kl) = dot_product(X2(:,ij),matmul(KC_dyn - KC_sta,X2(:,ij))) &
|
||||||
- dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) &
|
- dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) &
|
||||||
|
Loading…
Reference in New Issue
Block a user