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 */
-       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;
@@ -544,7 +545,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
        /* 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
@@ -565,7 +567,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
        /* 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++;