subroutine ldauc(rs,zet,ec,ecrs,eczet,vcup,vcdn) c uniform-gas correlation of perdew and wang 1991 c calculates the local correlation potential within the lda approx. c input rs : seitz radius c input zet : relative spin polarization c output ec : correlation energy c output ecrs : derivative of ec with respect to rs c output eczet : derivative of ec with respect to zet c output vcup, vcdn : up- and down-spin potentials implicit double precision (a-h,o-z) data gam,fzz/0.5198421d0,1.709921d0/ data thrd,thrd4/0.333333333333d0,1.333333333333d0/ f = ((1.d0+zet)**thrd4+(1.d0-zet)**thrd4-2.d0)/gam call gcor(0.0310907d0,0.21370d0,7.5957d0,3.5876d0,1.6382d0, 1 0.49294d0,1.00d0,rs,eu,eurs) call gcor(0.01554535d0,0.20548d0,14.1189d0,6.1977d0,3.3662d0, 1 0.62517d0,1.00d0,rs,ep,eprs) call gcor(0.0168869d0,0.11125d0,10.357d0,3.6231d0,0.88026d0, 1 0.49671d0,1.00d0,rs,alfm,alfrsm) c alfm is minus the spin stiffness alfc z4 = zet**4 ec = eu*(1.d0-f*z4)+ep*f*z4-alfm*f*(1.d0-z4)/fzz c energy done. now the potential: ecrs = eurs*(1.d0-f*z4)+eprs*f*z4-alfrsm*f*(1.d0-z4)/fzz fz = thrd4*((1.d0+zet)**thrd-(1.d0-zet)**thrd)/gam eczet = 4.d0*(zet**3)*f*(ep-eu+alfm/fzz)+fz*(z4*ep-z4*eu 1 -(1.d0-z4)*alfm/fzz) comm = ec -rs*ecrs/3.d0-zet*eczet vcup = comm + eczet vcdn = comm - eczet return end