subroutine ggauc(rs,zet,t,uu,vv,ww,ec,ecrs,eczet,dvcup,dvcdn) c gga91 correlation c input rs : seitz radius c input zet : relative spin polarization c input t : abs(grad d)/(d*2.*ks*g) c input uu : (grad d)*grad(abs(grad d))/(d**2 * (2*ks*g)**3) c input vv : (laplacian d)/(d * (2*ks*g)**2) c input ww : (grad d)*(grad zet)/(d * (2*ks*g)**2 c input ec : correlation energy c input ecrs : derivative of ec with respect to rs c input eczet : derivative of ec with respect to zet c output dvcup,dvcdn : nonlocal parts of correlation potentials implicit double precision (a-h,o-z) data xnu,cc0,cx,alf/15.75592d0,0.004235d0,-0.001667212d0,0.09d0/ data c1,c2,c3,c4/0.002568d0,0.023266d0,7.389d-6,8.723d0/ data c5,c6,a4/0.472d0,7.389d-2,100.d0/ data thrdm,thrd2/-0.333333333333d0,0.666666666667d0/ pi = 4.d0*datan(1.d0) fk = 1.91915829d0/rs sk = dsqrt(4.d0*fk/pi) g = ((1.d0+zet)**thrd2+(1.d0-zet)**thrd2)/2.d0 bet = xnu*cc0 delt = 2.d0*alf/bet g3 = g**3 g4 = g3*g pon = -delt*ec/(g3*bet) b = delt/(dexp(pon)-1.d0) b2 = b*b t2 = t*t t4 = t2*t2 t6 = t4*t2 rs2 = rs*rs rs3 = rs2*rs q4 = 1.d0+b*t2 q5 = 1.d0+b*t2+b2*t4 q6 = c1+c2*rs+c3*rs2 q7 = 1.d0+c4*rs+c5*rs2+c6*rs3 cc = -cx + q6/q7 r0 = (sk/fk)**2 r1 = a4*r0*g4 coeff = cc-cc0-3.d0*cx/7.d0 r2 = xnu*coeff*g3 r3 = dexp(-r1*t2) h0 = g3*(bet/delt)*dlog(1.d0+delt*q4*t2/q5) h1 = r3*r2*t2 h = h0+h1 c energy done. now the potential: ccrs = (c2+2.*c3*rs)/q7 - q6*(c4+2.*c5*rs+3.*c6*rs2)/q7**2 rsthrd = rs/3.d0 r4 = rsthrd*ccrs/coeff c========================================================= c fix made by Tomas Holmquist if ((zet.eq.1.d0).or.(zet.eq.-1.d0)) then gz = 0.d0 else gz = ((1.d0+zet)**thrdm - (1.d0-zet)**thrdm)/3.d0 endif c========================================================= fac = delt/b+1.d0 bg = -3.d0*b2*ec*fac/(bet*g4) bec = b2*fac/(bet*g3) q8 = q5*q5+delt*q4*q5*t2 q9 = 1.d0+2.d0*b*t2 h0b = -bet*g3*b*t6*(2.d0+b*t2)/q8 h0rs = -rsthrd*h0b*bec*ecrs fact0 = 2.d0*delt-6.d0*b fact1 = q5*q9+q4*q9*q9 h0bt = 2.d0*bet*g3*t4*((q4*q5*fact0-delt*fact1)/q8)/q8 h0rst = rsthrd*t2*h0bt*bec*ecrs h0z = 3.d0*gz*h0/g + h0b*(bg*gz+bec*eczet) h0t = 2.*bet*g3*q9/q8 h0zt = 3.d0*gz*h0t/g+h0bt*(bg*gz+bec*eczet) fact2 = q4*q5+b*t2*(q4*q9+q5) fact3 = 2.d0*b*q5*q9+delt*fact2 h0tt = 4.d0*bet*g3*t*(2.d0*b/q8-(q9*fact3/q8)/q8) h1rs = r3*r2*t2*(-r4+r1*t2/3.d0) fact4 = 2.d0-r1*t2 h1rst = r3*r2*t2*(2.d0*r4*(1.d0-r1*t2)-thrd2*r1*t2*fact4) h1z = gz*r3*r2*t2*(3.d0-4.d0*r1*t2)/g h1t = 2.d0*r3*r2*(1.d0-r1*t2) h1zt = 2.d0*gz*r3*r2*(3.d0-11.d0*r1*t2+4.d0*r1*r1*t4)/g h1tt = 4.d0*r3*r2*r1*t*(-2.d0+r1*t2) hrs = h0rs+h1rs hrst = h0rst+h1rst ht = h0t+h1t htt = h0tt+h1tt hz = h0z+h1z hzt = h0zt+h1zt comm = h+hrs+hrst+t2*ht/6.d0+7.d0*t2*t*htt/6.d0 pref = hz-gz*t2*ht/g fact5 = gz*(2.d0*ht+t*htt)/g comm = comm-pref*zet-uu*htt-vv*ht-ww*(hzt-fact5) dvcup = comm + pref dvcdn = comm - pref return end