double precision function UGW_SRG_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,e,Om,rho) ! Compute the derivative of the correlation part of the self-energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: p double precision,intent(in) :: w double precision,intent(in) :: s integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: e(nBas) double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) ! Local variables integer :: i,a,m double precision :: Dpim,Dpam ! Initialize UGW_SRG_Re_dSigC = 0d0 ! Occupied part of the correlation self-energy do i=nC+1,nO do m=1,nS Dpim = w - e(i) + Om(m) UGW_SRG_Re_dSigC = UGW_SRG_Re_dSigC & - rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**2 end do end do ! Virtual part of the correlation self-energy do a=nO+1,nBas-nR do m=1,nS Dpam = w - e(a) - Om(m) UGW_SRG_Re_dSigC = UGW_SRG_Re_dSigC & - rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2 end do end do end function