diff --git a/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 b/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 index 788c11f..3bb46da 100644 --- a/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 +++ b/src/GF/GF2_phBSE2_dynamic_kernel_B.f90 @@ -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 diff --git a/src/GF/GF2_ppBSE2_dynamical_kernel_B.f90 b/src/GF/GF2_ppBSE2_dynamic_kernel_B.f90 similarity index 86% rename from src/GF/GF2_ppBSE2_dynamical_kernel_B.f90 rename to src/GF/GF2_ppBSE2_dynamic_kernel_B.f90 index 83c3f5a..1f47ef5 100644 --- a/src/GF/GF2_ppBSE2_dynamical_kernel_B.f90 +++ b/src/GF/GF2_ppBSE2_dynamic_kernel_B.f90 @@ -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 diff --git a/src/GF/GF2_ppBSE2_dynamical_kernel_C.f90 b/src/GF/GF2_ppBSE2_dynamic_kernel_C.f90 similarity index 77% rename from src/GF/GF2_ppBSE2_dynamical_kernel_C.f90 rename to src/GF/GF2_ppBSE2_dynamic_kernel_C.f90 index 2b07de5..8b1c1fb 100644 --- a/src/GF/GF2_ppBSE2_dynamical_kernel_C.f90 +++ b/src/GF/GF2_ppBSE2_dynamic_kernel_C.f90 @@ -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 diff --git a/src/GF/GF2_ppBSE2_dynamical_kernel_D.f90 b/src/GF/GF2_ppBSE2_dynamic_kernel_D.f90 similarity index 80% rename from src/GF/GF2_ppBSE2_dynamical_kernel_D.f90 rename to src/GF/GF2_ppBSE2_dynamic_kernel_D.f90 index b40358b..e5da9a1 100644 --- a/src/GF/GF2_ppBSE2_dynamical_kernel_D.f90 +++ b/src/GF/GF2_ppBSE2_dynamic_kernel_D.f90 @@ -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 diff --git a/src/GF/GF2_ppBSE2_static_kernel_B.f90 b/src/GF/GF2_ppBSE2_static_kernel_B.f90 index f7acfcb..bc41b5f 100644 --- a/src/GF/GF2_ppBSE2_static_kernel_B.f90 +++ b/src/GF/GF2_ppBSE2_static_kernel_B.f90 @@ -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 diff --git a/src/GF/GF2_ppBSE2_static_kernel_C.f90 b/src/GF/GF2_ppBSE2_static_kernel_C.f90 index d4c196f..a89da30 100644 --- a/src/GF/GF2_ppBSE2_static_kernel_C.f90 +++ b/src/GF/GF2_ppBSE2_static_kernel_C.f90 @@ -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 diff --git a/src/GF/GF2_ppBSE2_static_kernel_D.f90 b/src/GF/GF2_ppBSE2_static_kernel_D.f90 index 2006e7d..bf013dd 100644 --- a/src/GF/GF2_ppBSE2_static_kernel_D.f90 +++ b/src/GF/GF2_ppBSE2_static_kernel_D.f90 @@ -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 diff --git a/src/GW/GW_ppBSE_static_kernel_B.f90 b/src/GW/GW_ppBSE_static_kernel_B.f90 index a334e58..2752782 100644 --- a/src/GW/GW_ppBSE_static_kernel_B.f90 +++ b/src/GW/GW_ppBSE_static_kernel_B.f90 @@ -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 diff --git a/src/GW/GW_ppBSE_static_kernel_C.f90 b/src/GW/GW_ppBSE_static_kernel_C.f90 index b537cb2..c3f94c1 100644 --- a/src/GW/GW_ppBSE_static_kernel_C.f90 +++ b/src/GW/GW_ppBSE_static_kernel_C.f90 @@ -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 diff --git a/src/GW/GW_ppBSE_static_kernel_D.f90 b/src/GW/GW_ppBSE_static_kernel_D.f90 index 5d3b9c2..4948159 100644 --- a/src/GW/GW_ppBSE_static_kernel_D.f90 +++ b/src/GW/GW_ppBSE_static_kernel_D.f90 @@ -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