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ppBSE kernel

This commit is contained in:
Pierre-Francois Loos 2023-07-24 15:01:54 +02:00
parent 991e975f86
commit f0dda32d67
10 changed files with 103 additions and 102 deletions
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2
src/GF/GF2_phBSE2_dynamic_kernel_B.f90
View File

@ -121,7 +121,7 @@ subroutine GF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,
dem = + eGF(i) - eGF(c) + eGF(k) - eGF(b)
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)
B_dyn(ia,jb) = B_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
KB_dyn(ia,jb) = KB_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
end do
end do

17
src/GF/GF2_ppBSE2_dynamical_kernel_B.f90 → src/GF/GF2_ppBSE2_dynamic_kernel_B.f90
View File

@ -13,6 +13,7 @@ subroutine GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: eta
double precision,intent(in) :: lambda
@ -54,25 +55,25 @@ subroutine GF2_ppBSE2_dynamic_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) &
- ERI(a,k,c,i)*ERI(b,c,j,k) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j)
KB_dyn(ia,jb) = KB_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(j) + eGF(k) - eGF(c) - eGF(a)
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)
KB_dyn(ia,jb) = KB_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(i) + eGF(k) - eGF(c) - eGF(a)
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_dyn(ia,jb) = KB_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(i) + eGF(k) - eGF(c) - eGF(b)
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_dyn(ia,jb) = KB_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do
@ -105,22 +106,22 @@ subroutine GF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda
dem = eGF(j) + eGF(k) - eGF(c) - eGF(b)
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)
KB_dyn(ia,jb) = KB_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(j) + eGF(k) - eGF(c) - eGF(a)
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)
KB_dyn(ia,jb) = KB_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(i) + eGF(k) - eGF(c) - eGF(a)
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_dyn(ia,jb) = KB_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) + 0.5d0*num*dem/(dem**2 + eta**2)
dem = eGF(i) + eGF(k) - eGF(c) - eGF(b)
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_dyn(ia,jb) = KB_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_dyn(ab,ij) = KB_dyn(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do

36
src/GF/GF2_ppBSE2_dynamical_kernel_C.f90 → src/GF/GF2_ppBSE2_dynamic_kernel_C.f90
View File

@ -58,29 +58,29 @@ subroutine GF2_ppBSE2_dynamic_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) &
- ERI(a,m,e,c)*ERI(b,e,d,m) + 2d0*ERI(a,m,e,c)*ERI(b,e,m,d)
KC_dyn(ia,jb) = KC_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE - eGF(c) + eGF(m) - eGF(e) - eGF(a)
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)
KC_dyn(ia,jb) = KC_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE - eGF(c) + eGF(m) - eGF(e) - eGF(a)
dem = OmBSE - eGF(d) + eGF(m) - eGF(e) - eGF(a)
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_dyn(ia,jb) = KC_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE - eGF(d) + eGF(m) - eGF(e) - eGF(b)
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_dyn(ia,jb) = KC_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
end do
end do
@ -113,26 +113,26 @@ subroutine GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI
dem = OmBSE - eGF(c) + eGF(m) - eGF(e) - eGF(b)
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)
KC_dyn(ia,jb) = KC_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE - eGF(c) + eGF(m) - eGF(e) - eGF(a)
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)
KC_dyn(ia,jb) = KC_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE - eGF(c) + eGF(m) - eGF(e) - eGF(a)
dem = OmBSE - eGF(d) + eGF(m) - eGF(e) - eGF(a)
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_dyn(ia,jb) = KC_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) + 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = OmBSE - eGF(d) + eGF(m) - eGF(e) - eGF(b)
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_dyn(ia,jb) = KC_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ia,jb) = ZC_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KC_dyn(ab,cd) = KC_dyn(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
ZC_dyn(ab,cd) = ZC_dyn(ab,cd) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
end do
end do

32
src/GF/GF2_ppBSE2_dynamical_kernel_D.f90 → src/GF/GF2_ppBSE2_dynamic_kernel_D.f90
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@ -58,29 +58,29 @@ subroutine GF2_ppBSE2_dynamic_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) &
- ERI(i,e,m,k)*ERI(j,m,l,e) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l)
KD_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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)
KD_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
end do
end do
@ -113,26 +113,26 @@ subroutine GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI
dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(j)
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)
KD_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGF(k) - eGF(e) + eGF(m) + eGF(i)
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)
KD_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(i)
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_dyn(ia,jb) = KD_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) + 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
dem = - OmBSE + eGF(l) - eGF(e) + eGF(m) + eGF(j)
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_dyn(ia,jb) = KD_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ia,jb) = ZD_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
KD_dyn(ij,kl) = KD_dyn(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
ZD_dyn(ij,kl) = ZD_dyn(ij,kl) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
end do
end do

17
src/GF/GF2_ppBSE2_static_kernel_B.f90
View File

@ -13,6 +13,7 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nOO
integer,intent(in) :: nVV
double precision,intent(in) :: eta
double precision,intent(in) :: lambda
@ -54,25 +55,25 @@ 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) &
- ERI(a,k,c,i)*ERI(b,c,j,k) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j)
KB_sta(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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,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)
KB_sta(ia,jb) = KB_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*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(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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(ia,jb) = KB_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do
@ -105,22 +106,22 @@ subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,
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)
KB_sta(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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,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)
KB_sta(ia,jb) = KB_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*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(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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(ia,jb) = KB_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KB_sta(ab,ij) = KB_sta(ab,ij) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do

16
src/GF/GF2_ppBSE2_static_kernel_C.f90
View File

@ -55,25 +55,25 @@ 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) &
- ERI(a,m,e,c)*ERI(b,e,d,m) + 2d0*ERI(a,m,e,c)*ERI(b,e,m,d)
KC_sta(ia,jb) = KC_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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,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)
KC_sta(ia,jb) = KC_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*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(ia,jb) = KC_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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(ia,jb) = KC_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do
@ -106,22 +106,22 @@ subroutine GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,
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)
KC_sta(ia,jb) = KC_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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,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)
KC_sta(ia,jb) = KC_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*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(ia,jb) = KC_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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(ia,jb) = KC_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KC_sta(ab,cd) = KC_sta(ab,cd) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do

17
src/GF/GF2_ppBSE2_static_kernel_D.f90
View File

@ -18,7 +18,6 @@ subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
double precision,intent(in) :: lambda
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eGF(nBas)
double precision,intent(in) :: OmBSE
! Local variables
@ -56,25 +55,25 @@ 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) &
- ERI(i,e,m,k)*ERI(j,m,l,e) + 2d0*ERI(i,e,m,k)*ERI(j,m,e,l)
KD_sta(ia,jb) = KD_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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,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)
KD_sta(ia,jb) = KD_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*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(ia,jb) = KD_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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(ia,jb) = KD_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do
@ -107,22 +106,22 @@ subroutine GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,
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)
KD_sta(ia,jb) = KD_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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,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)
KD_sta(ia,jb) = KD_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*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(ia,jb) = KD_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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(ia,jb) = KD_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
KD_sta(ij,kl) = KD_sta(ij,kl) - 0.5d0*num*dem/(dem**2 + eta**2)
end do
end do

24
src/GW/GW_ppBSE_static_kernel_B.f90
View File

@ -1,4 +1,4 @@
subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,WB)
subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,KB)
! Compute the VVOO block of the static screening W for the pp-BSE
@ -31,11 +31,11 @@ subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
! Output variables
double precision,intent(out) :: WB(nVV,nOO)
double precision,intent(out) :: KB(nVV,nOO)
! Initialization
WB(:,:) = 0d0
KB(:,:) = 0d0
!---------------!
! Singlet block !
@ -55,11 +55,11 @@ subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(a,i,m)*rho(b,j,m)*Om(m)/eps &
+ rho(a,j,m)*rho(b,i,m)*Om(m)/eps
chi = chi - rho(i,a,m)*rho(j,b,m)*Om(m)/eps &
+ rho(i,b,m)*rho(a,j,m)*Om(m)/eps
enddo
WB(ab,ij) = + 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
KB(ab,ij) = 2d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
end do
end do
@ -86,11 +86,11 @@ subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(a,i,m)*rho(b,j,m)*Om(m)/eps &
- rho(a,j,m)*rho(b,i,m)*Om(m)/eps
chi = chi - rho(i,a,m)*rho(j,b,m)*Om(m)/eps &
+ rho(i,b,m)*rho(a,j,m)*Om(m)/eps
enddo
WB(ab,ij) = + 4d0*lambda*chi
KB(ab,ij) = 2d0*lambda*chi
end do
end do
@ -117,11 +117,11 @@ subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(a,i,m)*rho(b,j,m)*Om(m)/eps &
- rho(a,j,m)*rho(b,i,m)*Om(m)/eps
chi = chi - rho(i,a,m)*rho(j,b,m)*Om(m)/eps &
+ rho(i,b,m)*rho(a,j,m)*Om(m)/eps
enddo
WB(ab,ij) = + 2d0*lambda*chi
KB(ab,ij) = lambda*chi
end do
end do

22
src/GW/GW_ppBSE_static_kernel_C.f90
View File

@ -1,4 +1,4 @@
subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,WC)
subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,KC)
! Compute the VVVV block of the static screening W for the pp-BSE
@ -31,11 +31,11 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
! Output variables
double precision,intent(out) :: WC(nVV,nVV)
double precision,intent(out) :: KC(nVV,nVV)
! Initialization
WC(:,:) = 0d0
KC(:,:) = 0d0
!---------------!
! Singlet block !
@ -55,11 +55,11 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
+ rho(a,d,m)*rho(b,c,m)*Om(m)/eps
enddo
WC(ab,cd) = + 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
KC(ab,cd) = 2d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do
end do
@ -86,11 +86,11 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
- rho(a,d,m)*rho(b,c,m)*Om(m)/eps
chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
+ rho(a,d,m)*rho(b,c,m)*Om(m)/eps
enddo
WC(ab,cd) = + 4d0*lambda*chi
KC(ab,cd) = 2d0*lambda*chi
end do
end do
@ -117,11 +117,11 @@ subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
- rho(a,d,m)*rho(b,c,m)*Om(m)/eps
chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
+ rho(a,d,m)*rho(b,c,m)*Om(m)/eps
enddo
WC(ab,cd) = + 2d0*lambda*chi
KC(ab,cd) = lambda*chi
end do
end do

22
src/GW/GW_ppBSE_static_kernel_D.f90
View File

@ -1,4 +1,4 @@
subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,WD)
subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,KD)
! Compute the OOOO block of the static screening W for the pp-BSE
@ -31,11 +31,11 @@ subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
! Output variables
double precision,intent(out) :: WD(nOO,nOO)
double precision,intent(out) :: KD(nOO,nOO)
! Initialization
WD(:,:) = 0d0
KD(:,:) = 0d0
!---------------!
! Singlet block !
@ -55,11 +55,11 @@ subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(i,k,m)*rho(j,l,m)*Om(m)/eps &
chi = chi - rho(i,k,m)*rho(j,l,m)*Om(m)/eps &
+ rho(i,l,m)*rho(j,k,m)*Om(m)/eps
enddo
WD(ij,kl) = + 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
KD(ij,kl) = 2d0*lambda*chi/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do
@ -86,11 +86,11 @@ subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(i,k,m)*rho(j,l,m)*Om(m)/eps &
- rho(i,l,m)*rho(j,k,m)*Om(m)/eps
chi = chi - rho(i,k,m)*rho(j,l,m)*Om(m)/eps &
+ rho(i,l,m)*rho(j,k,m)*Om(m)/eps
enddo
WD(ij,kl) = + 4d0*lambda*chi
KD(ij,kl) = 2d0*lambda*chi
end do
end do
@ -117,11 +117,11 @@ subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda
chi = 0d0
do m=1,nS
eps = Om(m)**2 + eta**2
chi = chi + rho(i,k,m)*rho(j,l,m)*Om(m)/eps &
- rho(i,l,m)*rho(j,k,m)*Om(m)/eps
chi = chi - rho(i,k,m)*rho(j,l,m)*Om(m)/eps &
+ rho(i,l,m)*rho(j,k,m)*Om(m)/eps
enddo
WD(ij,kl) = + 2d0*lambda*chi
KD(ij,kl) = lambda*chi
end do
end do