subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec) ! Compute LDA correlation individual energy of 2-glomium for various states implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nEns double precision,intent(in) :: aLF(nEns) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iG double precision :: r double precision :: rI double precision :: ec_p,dFcdr ! Output variables double precision,intent(out) :: Ec ! Compute eLDA correlation potential Ec = 0d0 do iG=1,nGrid r = max(0d0,rho(iG)) rI = max(0d0,rho(iG)) if(r > threshold .and. rI > threshold) then ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdr = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0) dFcdr = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdr = ec_p*dFcdr/(6d0*r) dFcdr = ec_p + dFcdr*r Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r) end if end do end subroutine restricted_elda_correlation_individual_energy