From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 18 Aug 2008 12:09:55 +0000 (+0200)
Subject: fixed virial (for albe pot)
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=45a8aeb3cf3238c8f54560973d5fcc164a137373;p=physik%2Fposic.git

fixed virial (for albe pot)
---

diff --git a/potentials/albe.c b/potentials/albe.c
index c01ab15..02c254f 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -355,7 +355,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	v3_add(&(aj->f),&(aj->f),&force);
 
 	/* virial */
-	virial_calc(aj,&force,&(exchange->dist_ij));
+	virial_calc(ai,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
@@ -479,13 +479,13 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,&dist_ij);
+
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
-	/* virial */
-	virial_calc(ai,&force,&dist_ij);
-
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
 	v3_scale(&tmp,&dcosdrk,fcdg);
@@ -507,13 +507,13 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,&dist_ik);
+	
 	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
-	/* virial */
-	virial_calc(ai,&force,&dist_ik);
-	
 	/* increase k counter */
 	exchange->kcount++;