subroutine RMFL20_lda_exchange_energy(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 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 :: Cx0 double precision :: Cx1 double precision :: CxLDA double precision :: Cxw double precision :: r ! Output variables double precision :: Ex ! Cx coefficient for Slater LDA exchange Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0) Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0) CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0) Cxw = CxLDA + wEns(2)*(Cx1 - Cx0) ! 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