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working on dBSE beyond TDA
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@ -51,29 +51,17 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = eGF(k) - eGF(c)
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
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- ERI(a,k,c,i)*ERI(b,c,j,k) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
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- ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(a,c,i,k)*ERI(b,k,j,c) - ERI(a,c,i,k)*ERI(b,k,c,j) &
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- ERI(a,c,k,i)*ERI(b,k,j,c) + 2d0*ERI(a,c,k,i)*ERI(b,k,c,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) &
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- ERI(b,c,k,i)*ERI(a,k,j,c) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
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KB_sta(ab,ij) = KB_sta(ab,ij) - num*dem/(dem**2 + eta**2)
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end do
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end do
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@ -104,24 +92,16 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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do c=nO+1,nBas-nR
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) - ERI(a,k,c,i)*ERI(b,c,j,k)
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num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
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- ERI(a,k,c,i)*ERI(b,c,j,k) + ERI(a,k,c,i)*ERI(b,c,k,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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KB_sta(ab,ij) = KB_sta(ab,ij) + 2d0*num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k)
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num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
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- ERI(b,k,c,i)*ERI(a,c,j,k) + ERI(b,k,c,i)*ERI(a,c,k,j)
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KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(a,c,i,k)*ERI(b,k,j,c) - ERI(a,c,i,k)*ERI(b,k,c,j) - ERI(a,c,k,i)*ERI(b,k,j,c)
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KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = 2d0*ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) - ERI(b,c,k,i)*ERI(a,k,j,c)
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KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
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KB_sta(ab,ij) = KB_sta(ab,ij) - 2d0*num*dem/(dem**2 + eta**2)
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end do
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end do
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@ -55,25 +55,13 @@ subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
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num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
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- ERI(a,m,e,c)*ERI(b,e,d,m) + 2d0*ERI(a,m,e,c)*ERI(b,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
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- ERI(b,m,e,c)*ERI(a,e,d,m) + 2d0*ERI(b,m,e,c)*ERI(a,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,e,c,m)*ERI(b,m,d,e) - ERI(a,e,c,m)*ERI(b,m,e,d) &
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- ERI(a,e,m,c)*ERI(b,m,d,e) + 2d0*ERI(a,e,m,c)*ERI(b,m,e,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(b,e,c,m)*ERI(a,m,d,e) - ERI(b,e,c,m)*ERI(a,m,e,d) &
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- ERI(b,e,m,c)*ERI(a,m,d,e) + 2d0*ERI(b,e,c,m)*ERI(a,m,e,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) - num*dem/(dem**2 + eta**2)
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end do
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end do
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@ -104,24 +92,16 @@ subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
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do e=nO+1,nBas-nR
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) - ERI(a,m,e,c)*ERI(b,e,d,m)
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num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
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- ERI(a,m,e,c)*ERI(b,e,d,m) + ERI(a,m,e,c)*ERI(b,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) - ERI(b,m,e,c)*ERI(a,e,d,m)
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num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
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- ERI(b,m,e,c)*ERI(a,e,d,m) + ERI(b,m,e,c)*ERI(a,e,m,d)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,e,c,m)*ERI(b,m,d,e) - ERI(a,e,c,m)*ERI(b,m,e,d) - ERI(a,e,m,c)*ERI(b,m,d,e)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(b,e,c,m)*ERI(a,m,d,e) - ERI(b,e,c,m)*ERI(a,m,e,d) - ERI(b,e,m,c)*ERI(a,m,d,e)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0*num*dem/(dem**2 + eta**2)
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end do
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end do
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@ -55,25 +55,13 @@ subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
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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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- 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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KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
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dem = - eGF(e) + eGF(m)
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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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- 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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KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = - eGF(e) + eGF(m)
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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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- 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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KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = - eGF(e) + eGF(m)
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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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- 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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KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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KD_sta(ij,kl) = KD_sta(ij,kl) - num*dem/(dem**2 + eta**2)
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end do
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end do
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@ -104,25 +92,17 @@ subroutine GF2_ppBSE2_static_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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dem = - eGF(e) + eGF(m)
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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,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) &
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- ERI(i,e,m,k)*ERI(j,m,l,e) + ERI(i,e,m,k)*ERI(j,m,e,l)
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KD_sta(ij,kl) = KD_sta(ij,kl) + 2d0*num*dem/(dem**2 + eta**2)
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KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = - eGF(e) + eGF(m)
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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,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) &
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- ERI(j,e,m,k)*ERI(i,m,l,e) + ERI(j,e,m,k)*ERI(i,m,e,l)
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KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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dem = - eGF(e) + eGF(m)
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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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KD_sta(ij,kl) = KD_sta(ij,kl) - 2d0*num*dem/(dem**2 + eta**2)
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KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
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dem = - eGF(e) + eGF(m)
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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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KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
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end do
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end do
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