subroutine linear_response_C_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp) ! Compute the C matrix of the pp channel implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin logical,intent(in) :: dRPA integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas) ! Local variables double precision :: delta_spin double precision :: delta_dRPA double precision :: eF double precision,external :: Kronecker_delta integer :: a,b,c,d,ab,cd ! Output variables double precision,intent(out) :: C_pp(nVV,nVV) ! Singlet or triplet manifold? delta_spin = 0d0 if(ispin == 1) delta_spin = +1d0 if(ispin == 2) delta_spin = -1d0 ! Direct RPA delta_dRPA = 0d0 if(dRPA) delta_dRPA = 1d0 ! Build C matrix eF = e(nO) + e(nO+1) ab = 0 do a=nO+1,nBas-nR do b=a+1,nBas-nR ab = ab + 1 cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) & + (1d0 + delta_spin)*ERI(a,b,c,d) - (1d0 - delta_dRPA)*ERI(a,b,d,c) enddo enddo enddo enddo end subroutine linear_response_C_pp