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working on dBSE beyond TDA

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This commit is contained in:
Pierre-Francois Loos 2024-07-04 13:21:45 +02:00
parent 8db4d285f7
commit 6caba52805
3 changed files with 26 additions and 86 deletions
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36
src/GF/GF2_ppBSE2_static_kernel_B.f90
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@ -55,25 +55,13 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) & 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) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j) - ERI(a,k,c,i)*ERI(b,c,j,k) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j)
KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2) KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
dem = eGF(k) - eGF(c) dem = eGF(k) - eGF(c)
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) & 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) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j) - ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2) KB_sta(ab,ij) = KB_sta(ab,ij) - num*dem/(dem**2 + eta**2)
dem = eGF(k) - eGF(c)
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) + 2d0*ERI(a,c,k,i)*ERI(b,k,c,j)
KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(k) - eGF(c)
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) + 2d0*ERI(b,c,k,i)*ERI(a,k,c,j)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
end do end do
end do end do
@ -104,24 +92,16 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
dem = eGF(k) - eGF(c) dem = eGF(k) - eGF(c)
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) 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) + ERI(a,k,c,i)*ERI(b,c,k,j)
KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2) KB_sta(ab,ij) = KB_sta(ab,ij) + 2d0*num*dem/(dem**2 + eta**2)
dem = eGF(k) - eGF(c) dem = eGF(k) - eGF(c)
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) 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) + ERI(b,k,c,i)*ERI(a,c,k,j)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2) KB_sta(ab,ij) = KB_sta(ab,ij) - 2d0*num*dem/(dem**2 + eta**2)
dem = eGF(k) - eGF(c)
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)
KB_sta(ab,ij) = KB_sta(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(k) - eGF(c)
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)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
end do end do
end do end do

36
src/GF/GF2_ppBSE2_static_kernel_C.f90
View File

@ -55,25 +55,13 @@ subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) & 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) + 2d0*ERI(a,m,e,c)*ERI(b,e,m,d) - ERI(a,m,e,c)*ERI(b,e,d,m) + 2d0*ERI(a,m,e,c)*ERI(b,e,m,d)
KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2) KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
dem = eGF(m) - eGF(e) dem = eGF(m) - eGF(e)
num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) & 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) + 2d0*ERI(b,m,e,c)*ERI(a,e,m,d) - ERI(b,m,e,c)*ERI(a,e,d,m) + 2d0*ERI(b,m,e,c)*ERI(a,e,m,d)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2) KC_sta(ab,cd) = KC_sta(ab,cd) - num*dem/(dem**2 + eta**2)
dem = eGF(m) - eGF(e)
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) + 2d0*ERI(a,e,m,c)*ERI(b,m,e,d)
KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(m) - eGF(e)
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) + 2d0*ERI(b,e,c,m)*ERI(a,m,e,d)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
end do end do
end do end do
@ -104,24 +92,16 @@ subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
do e=nO+1,nBas-nR do e=nO+1,nBas-nR
dem = eGF(m) - eGF(e) dem = eGF(m) - eGF(e)
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) 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) + ERI(a,m,e,c)*ERI(b,e,m,d)
KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2) KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0*num*dem/(dem**2 + eta**2)
dem = eGF(m) - eGF(e) dem = eGF(m) - eGF(e)
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) 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) + ERI(b,m,e,c)*ERI(a,e,m,d)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2) KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0*num*dem/(dem**2 + eta**2)
dem = eGF(m) - eGF(e)
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)
KC_sta(ab,cd) = KC_sta(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(m) - eGF(e)
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)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
end do end do
end do end do

36
src/GF/GF2_ppBSE2_static_kernel_D.f90
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@ -55,25 +55,13 @@ subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) & 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) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l) - ERI(i,e,m,k)*ERI(j,m,l,e) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l)
KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2) KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
dem = - eGF(e) + eGF(m) 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) & 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) + 2d0*ERI(j,e,m,k)*ERI(i,m,e,l) - ERI(j,e,m,k)*ERI(i,m,l,e) + 2d0*ERI(j,e,m,k)*ERI(i,m,e,l)
KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2) KD_sta(ij,kl) = KD_sta(ij,kl) - num*dem/(dem**2 + eta**2)
dem = - eGF(e) + eGF(m)
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) + 2d0*ERI(i,m,e,k)*ERI(j,e,m,l)
KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = - eGF(e) + eGF(m)
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) + 2d0*ERI(j,m,e,k)*ERI(i,e,m,l)
KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
end do end do
end do end do
@ -104,24 +92,16 @@ subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
do e=nO+1,nBas-nR do e=nO+1,nBas-nR
dem = - eGF(e) + eGF(m) dem = - eGF(e) + eGF(m)
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) 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) + ERI(i,e,m,k)*ERI(j,m,e,l)
KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2) KD_sta(ij,kl) = KD_sta(ij,kl) + 2d0*num*dem/(dem**2 + eta**2)
dem = - eGF(e) + eGF(m) 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) 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) - 0.5d0*num*dem/(dem**2 + eta**2) KD_sta(ij,kl) = KD_sta(ij,kl) - 2d0*num*dem/(dem**2 + eta**2)
dem = - eGF(e) + eGF(m)
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)
KD_sta(ij,kl) = KD_sta(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = - eGF(e) + eGF(m)
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)
KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
end do end do
end do end do