From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 18 Aug 2008 11:51:31 +0000 (+0200)
Subject: fixed virial calc in new albe pot
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=520d9dd22e61fb0b303733421d760da609dd1b3c;p=physik%2Fposic.git

fixed virial calc in new albe pot
---

diff --git a/potentials/albe.c b/potentials/albe.c
index e8aee74..9d8336e 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -448,7 +448,7 @@ printf("    t: %.15f %.15f %.15f\n",aj->f.x,aj->f.y,aj->f.z);
 #endif
 
 	/* virial */
-	virial_calc(aj,&force,dist);
+	virial_calc(ai,&force,dist);
 
 	/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
 	exchange->pre_dzeta=0.5*f_a*f_c*db;
@@ -464,6 +464,9 @@ printf("    t: %.15f %.15f %.15f\n",aj->f.x,aj->f.y,aj->f.z);
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,dist);
+
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
@@ -474,9 +477,6 @@ printf("    t: %.15f %.15f %.15f\n",ai->f.x,ai->f.y,ai->f.z);
 }
 #endif
 
-	/* virial */
-	virial_calc(ai,&force,dist);
-
 	/* reset k counter for second k loop */
 	exchange->kcnt=0;
 		
@@ -520,6 +520,9 @@ printf("    t: %.15f %.15f %.15f\n",ak->f.x,ak->f.y,ak->f.z);
 }
 #endif
 
+	/* virial */
+	virial_calc(ai,&force,&(exchange->dist[k]));
+
 	v3_scale(&force,&force,-1.0);
 	v3_add(&(ai->f),&(ai->f),&force);
 
@@ -531,9 +534,6 @@ printf("  ## %f\n",exchange->d[k]);
 }
 #endif
 
-	/* virial */
-	virial_calc(ai,&force,&(exchange->dist[k]));
-
 	/* increase k counter */
 	exchange->kcnt+=1;