subroutine exchpt(d,s,u,v,vx) c gga91 exchange potential for a spin-unpolarized electronic system c input d : density c input s : abs(grad d)/(2*kf*d) c input u : (grad d)*grad(abs(grad d))/(d**2 * (2*kf)**3) c input v : (laplacian d)/(d*(2*kf)**2) c output vx : exchange potential per electron implicit double precision (a-h,o-z) data a1,a2,a3,a4/0.19645d0,0.27430d0,0.15084d0,100.d0/ data ax,a,b1/-0.7385588d0,7.7956d0,0.004d0/ data thrd,thrd4/0.333333333333d0,1.33333333333d0/ fac = ax*d**thrd s2 = s*s s3 = s2*s s4 = s2*s2 p0 = 1.d0/dsqrt(1.d0+a*a*s2) p1 = dlog(a*s+1.d0/p0) p2 = dexp(-a4*s2) p3 = 1.d0/(1.d0+a1*s*p1+b1*s4) p4 = 1.d0+a1*s*p1+(a2-a3*p2)*s2 f = p3*p4 p5 = b1*s2-(a2-a3*p2) p6 = a1*s*(p1+a*s*p0) p7 = 2.d0*(a2-a3*p2)+2.d0*a3*a4*s2*p2-4.d0*b1*s2*f fs = p3*(p3*p5*p6+p7) p8 = 2.d0*s*(b1-a3*a4*p2) p9 = a1*p1+a*a1*s*p0*(3.d0-a*a*s2*p0*p0) p10 = 4.d0*a3*a4*s*p2*(2.d0-a4*s2)-8.d0*b1*s*f-4.d0*b1*s3*fs p11 = -p3*p3*(a1*p1+a*a1*s*p0+4.d0*b1*s3) fss = p3*p3*(p5*p9+p6*p8)+2.d0*p3*p5*p6*p11+p3*p10+p7*p11 vx = fac*(thrd4*f-(u-thrd4*s3)*fss-v*fs) return end