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fixed bug where numerical noise plus narrow-minded acos function can cause NaN angles 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10747 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2014-02-20 22:44:22 +00:00
parent 02d5184578
commit eeed3bc77f
1 changed files with 7 additions and 5 deletions
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12
PW/tools/dist.f
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@ -38,7 +38,7 @@
real*8 at(3,3), bg(3,3), celldm(6), omega, d(ndistx)
real*8 tau(3,nax), dr(3), dd, dn1, dn2, dn3, dmin, dmax, scalef
real*8 angolo(nnx*(nnx-1)/2), drv(3), drn(3,nnx), temp, rtemp(3)
real*8 fact, pi
real*8 fact, pi, arg
parameter (fact=0.529177d0, pi=3.141592653589793d0)
logical crys, matches
external capital, matches
@ -309,10 +309,12 @@
do nn1=1,nn
do nn2=nn1+1,nn
nd=nd+1
angolo(nd) = 360/(2*pi) * acos (scalef**2 *
& ( drn(1,nn1)*drn(1,nn2) +
& drn(2,nn1)*drn(2,nn2) +
& drn(3,nn1)*drn(3,nn2) ) / d(nn1) / d(nn2) )
arg = scalef**2 *
& ( drn(1,nn1)*drn(1,nn2) +
& drn(2,nn1)*drn(2,nn2) +
& drn(3,nn1)*drn(3,nn2) ) / d(nn1) / d(nn2)
if(abs(arg)>1.d0) arg = sign(1.d0, arg)
angolo(nd) = 360/(2*pi) * acos ( arg )
end do
end do
if (nd.ne.nn*(nn-1)/2) call errore('dist','internal err.',2)