subroutine RMFL20_lda_exchange_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx) ! Compute the restricted version of the weight-dependent MFL20 exchange potential 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) integer,intent(in) :: nBas double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: mu,nu,iG double precision :: Cxw double precision :: r,vAO 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) :: Fx(nBas,nBas) ! 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 Fx(:,:) = 0d0 do mu=1,nBas do nu=1,nBas do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*Cxw*r**(1d0/3d0) endif enddo enddo enddo end subroutine RMFL20_lda_exchange_potential