small mods to support site energies and kinetic energies per atom

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

diff --git a/potentials/albe.c b/potentials/albe.c
index c0a5fe4..28008b0 100644 (file)
--- 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;