subroutine elda_correlation_Levy_Zahariev_shift(nEns,aLF,nGrid,weight,rho,EcLZ) ! Compute Levy-Zahariev LDA correlation shift of 2-glomium for various states implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nEns double precision,intent(in) :: aLF(nEns) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid,nspin) ! Local variables integer :: iG double precision :: ra,rb,r,ec_p double precision :: dFcdra,dFcdrb ! Output variables double precision,intent(out) :: EcLZ ! Compute Levy-Zahariev eLDA correlation shift EcLZ = 0d0 do iG=1,nGrid ra = max(0d0,rho(iG,1)) rb = max(0d0,rho(iG,2)) r = ra + rb if(ra > threshold) then ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdra = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0) dFcdra = dFcdra/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdra = ec_p*dFcdra/6d0 dFcdra = ec_p + dFcdra EcLZ = EcLZ - weight(iG)*r*r*dFcdra end if if(rb > threshold) then ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdrb = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0) dFcdrb = dFcdrb/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0)) dFcdrb = ec_p*dFcdrb/6d0 dFcdrb = ec_p + dFcdrb EcLZ = EcLZ - weight(iG)*r*r*dFcdrb end if end do end subroutine elda_correlation_Levy_Zahariev_shift