subroutine RMFL20_lda_exchange_energy(LDA_centered,nEns,wEns,nGrid,weight,rho,Ex) ! Compute the restricted version of the Marut-Fromager-Loos weight-dependent exchange functional ! The RMFL20 is a two-state, single-weight exchange functional implicit none include 'parameters.h' ! Input variables logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iG double precision :: Cxw double precision :: r ! Output variables double precision :: Ex ! Weight-denepdent Cx coefficient if(LDA_centered) then Cxw = CxLDA + (Cx1 - Cx0)*wEns(2) else Cxw = wEns(1)*Cx0 + wEns(2)*Cx1 end if ! Compute LDA exchange energy Ex = 0d0 do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then Ex = Ex + weight(iG)*Cxw*r**(4d0/3d0) endif enddo end subroutine RMFL20_lda_exchange_energy