X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Ftersoff.c;h=953b839bf893a95c2c6469c98fb8be3fa6c43913;hp=6bfcf30e0239ce2d0fa964607ff2ef9098ce403d;hb=20409ee0c545235c9246edde2d3cda5de0ddabde;hpb=5db010c4414a56e61298c7a42c7b7ca7ca46d40e

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 6bfcf30..953b839 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -93,6 +93,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	int brand;
 	double s_r;
 	double arg;
+	double energy;
 
 	printf("WARNING! - tersoff_mult_2bp is obsolete.\n");
 	printf("WARNING! - repulsive part handled in 3bp/j2 routine.\n");
@@ -173,7 +174,10 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	virial_calc(ai,&force,&dist_ij);
 
 	/* energy 2bp contribution */
-	moldyn->energy+=f_r*f_c;
+	energy=f_r*f_c;
+	moldyn->energy+=energy;
+	ai->e+=0.5*energy;
+	aj->e+=0.5*energy;
 
 	return 0;
 }
@@ -348,6 +352,7 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	unsigned char brand;
 	double ni,tmp;
 	double S,R,s_r,arg;
+	double energy;
 
 	params=moldyn->pot_params;
 	exchange=&(params->exchange);
@@ -436,7 +441,9 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	exchange->pre_dzeta=-0.5*f_a*f_c*db;
 
 	/* energy contribution */
-	moldyn->energy+=0.5*f_c*(b*f_a+f_r);
+	energy=0.5*f_c*(b*f_a+f_r);
+	moldyn->energy+=energy;
+	ai->e+=energy;
 
 	/* reset k counter for second k loop */
 	exchange->kcount=0;