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optimized force eval in k loop!
[physik/posic.git]
/
moldyn.c
diff --git
a/moldyn.c
b/moldyn.c
index
f2923c3
..
7496223
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-2350,10
+2350,15
@@
int calculate_diffusion_coefficient(t_moldyn *moldyn,double *dc) {
}
else {
a_cnt+=1;
+ dc[0]+=d2;
}
dc[2]+=d2;
- }
+ }
+
+ dc[0]*=(1.0/(6.0*moldyn->time*a_cnt));
+ dc[1]*=(1.0/(6.0*moldyn->time*b_cnt));
+ dc[2]*=(1.0/(6.0*moldyn->time*moldyn->count));
return 0;
}