X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=688712dc0c2da74ae1473d96de2604b18c43d555;hb=684bf7c398cdfa98549b0c7a1fa37e6dc5b35bea;hp=c0a5fe4aba2b7c42280d9bc68f6b87c52677a380;hpb=998262afd7a8593832a8cbb80f02c0eb42a493ff;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index c0a5fe4..688712d 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -98,7 +98,7 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (first k loop) */
 int albe_mult_3bp_k1(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;
@@ -226,6 +226,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	double d_ij,r0;
 	unsigned char brand;
 	double S,R,s_r,arg;
+	double energy;
 
 	params=moldyn->pot_params;
 	exchange=&(params->exchange);
@@ -283,7 +284,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	}
 
 	/* force contribution */
-	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*f_a));
+	scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a));
 	v3_scale(&force,&(exchange->dist_ij),scale);
 	v3_add(&(ai->f),&(ai->f),&force);
 	v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
@@ -305,11 +306,13 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	/* virial */
 	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 = - f_c f_a db, (* -0.5 due to force calc) */
+	exchange->pre_dzeta=0.5*f_a*f_c*db;
 
 	/* energy contribution */
-	moldyn->energy+=0.5*f_c*(f_r+b*f_a);
+	energy=0.5*f_c*(f_r-b*f_a);
+	moldyn->energy+=energy;
+	ai->e+=energy;
 
 	/* reset k counter for second k loop */
 	exchange->kcount=0;
@@ -319,7 +322,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (second k loop) */
 int albe_mult_3bp_k2(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
 	t_albe_mult_params *params;
 	t_albe_exchange *exchange;