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first sic tests
[physik/posic.git]
/
potentials
/
tersoff.c
diff --git
a/potentials/tersoff.c
b/potentials/tersoff.c
index
a4a87e3
..
da92ea5
100644
(file)
--- a/
potentials/tersoff.c
+++ b/
potentials/tersoff.c
@@
-418,7
+418,8
@@
int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
#endif
/* virial */
#endif
/* virial */
- virial_calc(ai,&force,&(exchange->dist_ij));
+ if(aj<ai)
+ virial_calc(ai,&force,&(exchange->dist_ij));
/* dzeta prefactor = - 0.5 f_c f_a db */
exchange->pre_dzeta=-0.5*f_a*f_c*db;
/* dzeta prefactor = - 0.5 f_c f_a db */
exchange->pre_dzeta=-0.5*f_a*f_c*db;
@@
-544,7
+545,8
@@
int tersoff_mult_3bp_k2(t_moldyn *moldyn,
/* virial */
//v3_scale(&force,&force,-1.0);
/* virial */
//v3_scale(&force,&force,-1.0);
- virial_calc(ai,&force,&dist_ij);
+ if(aj<ai)
+ virial_calc(ai,&force,&dist_ij);
/* derivative wrt k */
v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
/* derivative wrt k */
v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@
-565,7
+567,8
@@
int tersoff_mult_3bp_k2(t_moldyn *moldyn,
/* virial */
//v3_scale(&force,&force,-1.0);
/* virial */
//v3_scale(&force,&force,-1.0);
- virial_calc(ai,&force,&dist_ik);
+ if(aj<ai)
+ virial_calc(ai,&force,&dist_ik);
/* increase k counter */
exchange->kcount++;
/* increase k counter */
exchange->kcount++;