subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ex) ! Compute the restricted version of Slater's LDA exchange individual energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: rho(nGrid) logical,intent(in) :: doNcentered double precision,intent(in) :: kappa ! Local variables integer :: iG double precision :: r,rI double precision :: e,dedr double precision :: Exrr,ExrI,ExrrI ! Output variables double precision,intent(out) :: Ex ! Compute LDA exchange matrix in the AO basis Exrr = 0d0 ExrI = 0d0 ExrrI = 0d0 do iG=1,nGrid r = max(0d0,rhow(iG)) rI = max(0d0,rho(iG)) if(r > threshold) then e = CxLSDA*r**(1d0/3d0) dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0) Exrr = Exrr - weight(iG)*dedr*r*r if(rI > threshold) then ExrI = ExrI + weight(iG)*e*rI ExrrI = ExrrI + weight(iG)*dedr*r*rI endif endif enddo Exrr = kappa*Exrr ExrI = kappa*ExrI Ex = Exrr + ExrI + ExrrI end subroutine US51_lda_exchange_individual_energy