subroutine RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex) ! Compute the restricted version of the Marut-Fromager-Loos 2020 weight-dependent 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) :: rhow(nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iG double precision :: Cxw double precision :: r,rI double precision :: e_p,dedr double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0) double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0) ! Output variables double precision,intent(out) :: Ex ! Weight-dependent Cx coefficient for RMFL20 exchange functional if(LDA_centered) then Cxw = CxLDA + (Cx1 - Cx0)*wEns(2) else Cxw = wEns(1)*Cx0 + wEns(2)*Cx1 end if ! Compute LDA exchange matrix in the AO basis Ex = 0d0 do iG=1,nGrid r = max(0d0,rhow(iG)) rI = max(0d0,rho(iG)) if(r > threshold .or. rI > threshold) then e_p = Cxw*r**(1d0/3d0) dedr = 1d0/3d0*Cxw*r**(-2d0/3d0) Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r) endif enddo end subroutine RMFL20_lda_exchange_individual_energy