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