subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex) ! Compute the restricted version of the GIC 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) :: rhow(nGrid) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iG double precision :: CxGIC double precision :: r,rI double precision :: e_p,dedr double precision :: a,b,c,w ! Output variables double precision,intent(out) :: Ex ! Weight-dependent Cx coefficient for RMFL20 exchange functional ! Parameters for H2 at equilibrium ! a = + 0.5751782560799208d0 ! b = - 0.021108186591137282d0 ! c = - 0.36718902716347124d0 ! Parameters for stretch H2 ! a = + 0.01922622507087411d0 ! b = - 0.01799647558018601d0 ! c = - 0.022945430666782573d0 ! Parameters for He ! a = 1.9125735895875828d0 ! b = 2.715266992840757d0 ! c = 2.1634223380633086d0 ! Parameters for HNO a = 0.0061158387543040335d0 b = -0.00005968703047293955d0 c = -0.00001692245714408755d0 w = wEns(2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = CxLDA*CxGIC ! 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 .and. rI > threshold) then e_p = CxGIC*r**(1d0/3d0) dedr = 1d0/3d0*CxGIC*r**(-2d0/3d0) Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r) endif enddo end subroutine RGIC_lda_exchange_individual_energy