subroutine excitation_density_Tmatrix(ispin,db,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) ! Compute excitation densities for T-matrix self-energy implicit none ! Input variables integer,intent(in) :: ispin double precision,intent(in) :: db integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: X1(nVV,nVV) double precision,intent(in) :: Y1(nOO,nVV) double precision,intent(in) :: X2(nVV,nOO) double precision,intent(in) :: Y2(nOO,nOO) ! Local variables integer :: i,j,k,l integer :: a,b,c,d integer :: p integer :: ab,cd,ij,kl double precision,external :: Kronecker_delta ! Output variables double precision,intent(out) :: rho1(nBas,nO,nVV) double precision,intent(out) :: rho2(nBas,nV,nOO) !---------------------------------------------- ! Singlet manifold !---------------------------------------------- if(ispin == 1) then do p=nC+1,nBas-nR do i=nC+1,nO do ab=1,nVV cd = 0 do c=nO+1,nBas-nR do d=c,nBas-nR cd = cd + 1 rho1(p,i,ab) = rho1(p,i,ab) & ! + db*(ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) & ! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d))) & + 0d0*db*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) & + (1d0 - db)*ERI(p,i,c,d)*X1(cd,ab) end do end do kl = 0 do k=nC+1,nO do l=k,nO kl = kl + 1 rho1(p,i,ab) = rho1(p,i,ab) & ! + db*(ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) & ! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l))) & + 0d0*db*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) & + (1d0 - db)*ERI(p,i,k,l)*Y1(kl,ab) end do end do end do end do do a=1,nV-nR do ij=1,nOO cd = 0 do c=nO+1,nBas-nR do d=c,nBas-nR cd = cd + 1 rho2(p,a,ij) = rho2(p,a,ij) + db*(ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC+1,nO do l=k,nO kl = kl + 1 rho2(p,a,ij) = rho2(p,a,ij) + db*(ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij) end do end do end do end do end do end if !---------------------------------------------- ! Triplet manifold !---------------------------------------------- if(ispin == 2) then do p=nC+1,nBas-nR do i=nC+1,nO do ab=1,nVV cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho1(p,i,ab) = rho1(p,i,ab) & + 1.0d0*db*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) & + (1d0-db)*0d0*(ERI(p,i,c,d))*X1(cd,ab) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho1(p,i,ab) = rho1(p,i,ab) & + 1.0d0*db*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) & + (1d0-db)*0d0*(ERI(p,i,k,l))*Y1(kl,ab) end do end do end do end do do a=1,nV-nR do ij=1,nOO cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho2(p,a,ij) = rho2(p,a,ij) + 1d0*(ERI(p,nO+a,c,d) - db*ERI(p,nO+a,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho2(p,a,ij) = rho2(p,a,ij) + 1d0*(ERI(p,nO+a,k,l) - db*ERI(p,nO+a,l,k))*Y2(kl,ij) end do end do end do end do end do end if !---------------------------------------------- ! Spinorbital basis !---------------------------------------------- if(ispin == 3) then do p=nC+1,nBas-nR do i=nC+1,nO do ab=1,nVV cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho1(p,i,ab) = rho1(p,i,ab) + (ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) end do end do end do end do do a=1,nV-nR do ij=1,nOO cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij) end do end do end do end do end do end if end subroutine excitation_density_Tmatrix