X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=28008b0541b1d20a68351a46669d77f314b00bf6;hb=20409ee0c545235c9246edde2d3cda5de0ddabde;hp=a79f58d3268834f91aaead5cfc26ba56c6334929;hpb=92ef07d77a4c879527180224acea73a3f6564497;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index a79f58d..28008b0 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -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);
@@ -309,7 +310,9 @@ int albe_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*(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;
@@ -380,13 +383,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* cos_theta derivatives wrt i,j,k */
 	dijdik_inv=1.0/(d_ij*d_ik);
-	v3_scale(&dcosdrj,&dist_ik,dijdik_inv);
+	v3_scale(&dcosdrj,&dist_ik,dijdik_inv);		// j
 	v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
 	v3_add(&dcosdrj,&dcosdrj,&tmp);
-	v3_scale(&dcosdrk,&dist_ij,dijdik_inv);
+	v3_scale(&dcosdrk,&dist_ij,dijdik_inv);		// k
 	v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
 	v3_add(&dcosdrk,&dcosdrk,&tmp);
-	v3_add(&dcosdri,&dcosdrj,&dcosdrk);
+	v3_add(&dcosdri,&dcosdrj,&dcosdrk);		// i
 	v3_scale(&dcosdri,&dcosdri,-1.0);
 
 	/* f_c_ik * dg, df_c_ik * g */
@@ -428,8 +431,8 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	//virial_calc(ai,&force,&dist_ij);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -449,8 +452,8 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	//virial_calc(ai,&force,&dist_ik);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;