mirror of
https://github.com/pfloos/quack
synced 2024-10-20 06:48:15 +02:00
fixed ppBSE@GF2, still need to add openMP on loops
This commit is contained in:
Antoine Marie
parent
cd25d07f6f
commit
4134aadac5
@ -24,7 +24,7 @@ subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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double precision,external :: Kronecker_delta
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double precision :: dem,num
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integer :: i,j,k,a,b,c
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integer :: i,j,a,b,m,e
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integer :: ab,ij
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! Output variables
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@ -49,25 +49,34 @@ subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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do j=i,nO
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ij = ij + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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do m=nC+1,nO
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do e=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) &
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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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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,m,i,e)*ERI(e,b,m,j) - ERI(a,m,i,e)*ERI(e,b,j,m) &
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- ERI(a,m,e,i)*ERI(e,b,m,j) - ERI(a,m,e,i)*ERI(e,b,j,m)
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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) - ERI(b,k,c,i)*ERI(a,c,k,j)
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num = 2d0*ERI(a,e,i,m)*ERI(m,b,e,j) - ERI(a,e,i,m)*ERI(m,b,j,e) &
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- ERI(a,e,m,i)*ERI(m,b,e,j) - ERI(a,e,m,i)*ERI(m,b,j,e)
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KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
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num = 2d0*ERI(b,m,i,e)*ERI(e,a,m,j) - ERI(b,m,i,e)*ERI(e,a,j,m) &
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- ERI(b,m,e,i)*ERI(e,a,m,j) - ERI(b,m,e,i)*ERI(e,a,j,m)
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KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
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num = 2d0*ERI(b,e,i,m)*ERI(m,a,e,j) - ERI(b,e,i,m)*ERI(m,a,j,e) &
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- ERI(b,e,m,i)*ERI(m,a,e,j) - ERI(b,e,m,i)*ERI(m,a,j,e)
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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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KB_sta(ab,ij) = 2d0*lambda*KB_sta(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
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KB_sta(ab,ij) = lambda*KB_sta(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
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end do
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end do
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@ -91,20 +100,29 @@ subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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do j=i+1,nO
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ij = ij + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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do m=nC+1,nO
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do e=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) &
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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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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,m,i,e)*ERI(e,b,m,j) - ERI(a,m,i,e)*ERI(e,b,j,m) &
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- ERI(a,m,e,i)*ERI(e,b,m,j) + ERI(a,m,e,i)*ERI(e,b,j,m)
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KB_sta(ab,ij) = KB_sta(ab,ij) + 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) &
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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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num = 2d0*ERI(a,e,i,m)*ERI(m,b,e,j) - ERI(a,e,i,m)*ERI(m,b,j,e) &
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- ERI(a,e,m,i)*ERI(m,b,e,j) + ERI(a,e,m,i)*ERI(m,b,j,e)
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KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
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num = 2d0*ERI(b,m,i,e)*ERI(e,a,m,j) - ERI(b,m,i,e)*ERI(e,a,j,m) &
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- ERI(b,m,e,i)*ERI(e,a,m,j) + ERI(b,m,e,i)*ERI(e,a,j,m)
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KB_sta(ab,ij) = KB_sta(ab,ij) - 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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num = 2d0*ERI(b,e,i,m)*ERI(m,a,e,j) - ERI(b,e,i,m)*ERI(m,a,j,e) &
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- ERI(b,e,m,i)*ERI(m,a,e,j) + ERI(b,e,m,i)*ERI(m,a,j,e)
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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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@ -131,21 +149,16 @@ subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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do j=i+1,nO
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ij = ij + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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do m=nC+1,nO
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do e=nO+1,nBas-nR
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dem = eGF(k) - eGF(c)
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num = 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) + 2d0*num*dem/(dem**2 + eta**2)
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dem = eGF(k) - eGF(c)
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num = 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) - 2d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = (ERI(a,m,i,e) - ERI(a,m,e,i)) * (ERI(e,b,m,j) - ERI(e,b,j,m))
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num = num + (ERI(a,e,i,m) - ERI(a,e,m,i)) * (ERI(m,b,e,j) - ERI(m,b,j,e))
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num = num - (ERI(b,m,i,e) - ERI(b,m,e,i)) * (ERI(e,a,m,j) - ERI(e,a,j,m))
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num = num - (ERI(b,e,i,m) - ERI(b,e,m,i)) * (ERI(m,a,e,j) - ERI(m,a,j,e))
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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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@ -125,21 +125,30 @@ subroutine RGF2_ppBSE_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) &
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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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num = 2d0*ERI(a,m,c,e)*ERI(e,b,m,d) - ERI(a,m,c,e)*ERI(e,b,d,m) &
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- ERI(a,m,e,c)*ERI(e,b,m,d) - ERI(a,m,e,c)*ERI(e,b,d,m)
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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) - ERI(b,m,e,c)*ERI(a,e,m,d)
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num = 2d0*ERI(a,e,c,m)*ERI(m,b,e,d) - ERI(a,e,c,m)*ERI(m,b,d,e) &
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- ERI(a,e,m,c)*ERI(m,b,e,d) - ERI(a,e,m,c)*ERI(m,b,d,e)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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num = 2d0*ERI(b,m,c,e)*ERI(e,a,m,d) - ERI(b,m,c,e)*ERI(e,a,d,m) &
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- ERI(b,m,e,c)*ERI(e,a,m,d) - ERI(b,m,e,c)*ERI(e,a,d,m)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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num = 2d0*ERI(b,e,c,m)*ERI(m,a,e,d) - ERI(b,e,c,m)*ERI(m,a,d,e) &
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- ERI(b,e,m,c)*ERI(m,a,e,d) - ERI(b,e,m,c)*ERI(m,a,d,e)
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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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KC_sta(ab,cd) = 2d0*lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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KC_sta(ab,cd) = lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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end do
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end do
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@ -217,17 +226,26 @@ subroutine RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
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do m=nC+1,nO
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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) &
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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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dem = eGF(m) - eGF(e)
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num = 2d0*ERI(a,m,c,e)*ERI(e,b,m,d) - ERI(a,m,c,e)*ERI(e,b,d,m) &
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- ERI(a,m,e,c)*ERI(e,b,m,d) + ERI(a,m,e,c)*ERI(e,b,d,m)
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KC_sta(ab,cd) = KC_sta(ab,cd) + 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) &
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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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num = 2d0*ERI(a,e,c,m)*ERI(m,b,e,d) - ERI(a,e,c,m)*ERI(m,b,d,e) &
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- ERI(a,e,m,c)*ERI(m,b,e,d) + ERI(a,e,m,c)*ERI(m,b,d,e)
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KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
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num = 2d0*ERI(b,m,c,e)*ERI(e,a,m,d) - ERI(b,m,c,e)*ERI(e,a,d,m) &
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- ERI(b,m,e,c)*ERI(e,a,m,d) + ERI(b,m,e,c)*ERI(e,a,d,m)
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KC_sta(ab,cd) = KC_sta(ab,cd) - 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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num = 2d0*ERI(b,e,c,m)*ERI(m,a,e,d) - ERI(b,e,c,m)*ERI(m,a,d,e) &
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- ERI(b,e,m,c)*ERI(m,a,e,d) + ERI(b,e,m,c)*ERI(m,a,d,e)
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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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@ -256,16 +274,12 @@ subroutine RGF2_ppBSE_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 = 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) + 2d0*num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(e)
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num = 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) - 2d0*num*dem/(dem**2 + eta**2)
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num = (ERI(a,m,c,e) - ERI(a,m,e,c)) * (ERI(e,b,m,d) - ERI(e,b,d,m))
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num = num + (ERI(a,e,c,m) - ERI(a,e,m,c)) * (ERI(m,b,e,d) - ERI(m,b,d,e))
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num = num - (ERI(b,m,c,e) - ERI(b,m,e,c)) * (ERI(e,a,m,d) - ERI(e,a,d,m))
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num = num - (ERI(b,e,c,m) - ERI(b,e,m,c)) * (ERI(m,a,e,d) - ERI(m,a,d,e))
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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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@ -52,22 +52,31 @@ subroutine RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
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do m=nC+1,nO
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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(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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dem = eGF(m) - eGF(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_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
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dem = eGF(m) - eGF(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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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_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
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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_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
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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_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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KD_sta(ij,kl) = 2d0*lambda*KD_sta(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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KD_sta(ij,kl) = lambda*KD_sta(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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@ -94,17 +103,26 @@ subroutine RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
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do m=nC+1,nO
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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) &
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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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dem = eGF(m) - eGF(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_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
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KD_sta(ij,kl) = KD_sta(ij,kl) + 2d0*num*dem/(dem**2 + eta**2)
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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_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
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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) &
|
||||
- ERI(j,m,e,k)*ERI(e,i,m,l) + ERI(j,m,e,k)*ERI(e,i,l,m)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = - eGF(e) + eGF(m)
|
||||
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) + ERI(j,e,m,k)*ERI(i,m,e,l)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) - 2d0*num*dem/(dem**2 + eta**2)
|
||||
num = 2d0*ERI(j,e,k,m)*ERI(m,i,e,l) - ERI(j,e,k,m)*ERI(m,i,l,e) &
|
||||
- ERI(j,e,m,k)*ERI(m,i,e,l) + ERI(j,e,m,k)*ERI(m,i,l,e)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
@ -134,19 +152,14 @@ subroutine RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = - eGF(e) + eGF(m)
|
||||
num = 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) + ERI(i,e,m,k)*ERI(j,m,e,l)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = - eGF(e) + eGF(m)
|
||||
num = 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) + ERI(j,e,m,k)*ERI(i,m,e,l)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) - 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = (ERI(i,m,k,e) - ERI(i,m,e,k)) * (ERI(e,j,m,l) - ERI(e,j,l,m))
|
||||
num = num + (ERI(i,e,k,m) - ERI(i,e,m,k)) * (ERI(m,j,e,l) - ERI(m,j,l,e))
|
||||
num = num - (ERI(j,m,k,e) - ERI(j,m,e,k)) * (ERI(e,i,m,l) - ERI(e,i,l,m))
|
||||
num = num - (ERI(j,e,k,m) - ERI(j,e,m,k)) * (ERI(m,i,e,l) - ERI(m,i,l,e))
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
Loading…
Reference in New Issue
Block a user