changed signes -> more intuitive!

[physik/posic.git] / potentials / albe.c

diff --git a/potentials/albe.c b/potentials/albe.c
index 28008b0..688712d 100644 (file)
--- 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;
@@ -284,7 +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
@@ -306,11 +306,11 @@ 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 */
-       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;
 
@@ -322,7 +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;