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even more testing ...
[physik/posic.git]
/
posic.c
diff --git
a/posic.c
b/posic.c
index
992f9d1
..
8bbfe0e
100644
(file)
--- a/
posic.c
+++ b/
posic.c
@@
-60,7
+60,7
@@
int main(int argc,char **argv) {
/* testing purpose
count=2;
si=malloc(2*sizeof(t_atom));
/* testing purpose
count=2;
si=malloc(2*sizeof(t_atom));
- si[0].r.x=0.
2
3*sqrt(3.0)*LC_SI/2.0;
+ si[0].r.x=0.
1
3*sqrt(3.0)*LC_SI/2.0;
si[0].r.y=0;
si[0].r.z=0;
si[0].element=SI;
si[0].r.y=0;
si[0].r.z=0;
si[0].element=SI;
@@
-111,7
+111,7
@@
int main(int argc,char **argv) {
lj.epsilon4=4.0*LJ_EPSILON_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
lj.epsilon4=4.0*LJ_EPSILON_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
- ho.spring_constant=
4.0*LJ_EPSILON_SI
;
+ ho.spring_constant=
1.0
;
u=get_e_pot(&md);
u=get_e_pot(&md);