subroutine static_Tmatrix_B_pp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB) ! Compute the VVOO block of the static T-matrix implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nOO integer,intent(in) :: nVV integer,intent(in) :: nOOx integer,intent(in) :: nVVx double precision,intent(in) :: lambda double precision,intent(in) :: Om1(nVV) double precision,intent(in) :: rho1(nBas,nBas,nVV) double precision,intent(in) :: Om2(nOO) double precision,intent(in) :: rho2(nBas,nBas,nOO) ! Local variables double precision :: chi double precision :: eps integer :: i,j,a,b,ij,ab,cd,kl ! Output variables double precision,intent(out) :: TB(nVVx,nOOx) !===============! ! singlet block ! !===============! if(ispin == 1) then ab = 0 do a=nO+1,nBas-nR do b=a,nBas-nR ab = ab + 1 ij = 0 do i=nC+1,nO do j=i,nO ij = ij + 1 chi = 0d0 do cd=1,nVV eps = + Om1(cd) chi = chi + rho1(a,b,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) end do do kl=1,nOO eps = - Om2(kl) chi = chi + rho2(a,b,kl)*rho2(i,j,kl)*eps/(eps**2 + eta**2) end do TB(ab,ij) = lambda*chi end do end do end do end do end if !===============! ! triplet block ! !===============! if(ispin == 2 .or. ispin == 4) then ab = 0 do a=nO+1,nBas-nR do b=a+1,nBas-nR ab = ab + 1 ij = 0 do i=nC+1,nO do j=i+1,nO ij = ij + 1 chi = 0d0 do cd=1,nVV eps = + Om1(cd) chi = chi + rho1(a,b,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) end do do kl=1,nOO eps = - Om2(kl) chi = chi + rho2(a,b,kl)*rho2(i,j,kl)*eps/(eps**2 + eta**2) end do TB(ab,ij) = lambda*chi end do end do end do end do end if !==================! ! alpha-beta block ! !==================! if(ispin == 3) then ab = 0 do a=nO+1,nBas-nR do b=nO+1,nBas-nR ab = ab + 1 ij = 0 do i=nC+1,nO do j=nC+1,nO ij = ij + 1 chi = 0d0 do cd=1,nVV eps = + Om1(cd) chi = chi + rho1(a,b,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2) end do do kl=1,nOO eps = - Om2(kl) chi = chi + rho2(a,b,kl)*rho2(i,j,kl)*eps/(eps**2 + eta**2) end do TB(ab,ij) = lambda*chi end do end do end do end do end if end subroutine static_Tmatrix_B_pp