From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 28 May 2008 12:51:35 +0000 (+0200)
Subject: fixed tersoff virial calc
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=363a96903678ec6598706a799ba5d7726faa484f;p=physik%2Fposic.git

fixed tersoff virial calc
---

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 3a0ed18..5039ff7 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -485,7 +485,8 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*df_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
+	v3_scale(&force,&force,-1.0); // dri rij = - drj rij
+	v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
 	if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
@@ -501,6 +502,9 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	}
 #endif
 
+	/* virial */
+	virial_calc(aj,&force,&(exchange->dist_ij));
+
 	/* dzeta prefactor = - 0.5 f_c f_a db */
 	exchange->pre_dzeta=-0.5*f_a*f_c*db;