subroutine RMFL20_lda_exchange_potential(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 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 :: Cx0 double precision :: Cx1 double precision :: CxLDA double precision :: Cxw double precision :: r,vAO ! Output variables double precision,intent(out) :: Fx(nBas,nBas) ! Weight-dependent Cx coefficient for RMFL20 exchange functional 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 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