- subroutine refsys(fail)
+ subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
c This subroutine calculates unit vectors of a local reference system
c defined by atoms (i2), (i3), and (i4). The x axis is the axis from
c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
s2=0.0
print *,s1,s2
do 1 i=1,3
+ print *, i2,i3,i4
zi=c(i,i2)-c(i,i3)
ui=c(i,i4)-c(i,i3)
print *,zi,ui