subroutine GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) implicit none BEGIN_DOC ! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction END_DOC double precision, intent(in) :: mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b double precision, intent(out) :: ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b double precision, intent(out) :: ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo ! exhange energy and potentials call ex_pbe_sr(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b) ! convertion from (alpha,beta) formalism to (closed, open) formalism call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc) call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco) ! correlation energy and potentials call ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) ! convertion from (closed, open) formalism to (alpha,beta) formalism call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a,vc_rho_b) call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b) end