c---------------------------------------------------------------------- subroutine EXCH(D,S,U,V,EX,VX) c GGA91 Exchange for a spin-unpolarized electronic system c c c author: Kieron Burke c in: D - density c S = ABS(GRAD D)/(2*KF*D) c U = (GRAD D)*GRAD(ABS(GRAD D))/(D**2 * (2*KF)**3) c V = (LAPLACIAN D)/(D*(2*KF)**2) c out: exchange energy per electron (EX) and potential (VX) c calls: -- IMPLICIT REAL*8 (A-H,O-Z) parameter(a1=0.19645D0,a2=0.27430D0,a3=0.15084D0,a4=100.d0) parameter(ax=-0.7385588D0,a=7.7956D0,b1=0.004d0) parameter(thrd=0.333333333333D0,thrd4=1.33333333333D0)