small mods to support site energies and kinetic energies per atom

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

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index a4a87e3..953b839 100644 (file)
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -93,6 +93,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        int brand;
        double s_r;
        double arg;
+       double energy;
 
        printf("WARNING! - tersoff_mult_2bp is obsolete.\n");
        printf("WARNING! - repulsive part handled in 3bp/j2 routine.\n");
@@ -173,7 +174,10 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        virial_calc(ai,&force,&dist_ij);
 
        /* energy 2bp contribution */
-       moldyn->energy+=f_r*f_c;
+       energy=f_r*f_c;
+       moldyn->energy+=energy;
+       ai->e+=0.5*energy;
+       aj->e+=0.5*energy;
 
        return 0;
 }
@@ -312,6 +316,14 @@ int tersoff_mult_3bp_k1(t_moldyn *moldyn,
                exchange->zeta_ij+=f_c_ik*g;
        }
 
+#ifdef DEBUG
+       if((ai==&(moldyn->atom[0]))|
+          (aj==&(moldyn->atom[864]))|
+          (ak==&(moldyn->atom[1003]))) {
+               printf(" -> %f %f %f\n",exchange->ci2di2,frac,h_cos);
+       }
+#endif
+
        /* store even more data for second k loop */
        exchange->g[kcount]=g;
        exchange->dg[kcount]=dg;
@@ -340,6 +352,7 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        unsigned char brand;
        double ni,tmp;
        double S,R,s_r,arg;
+       double energy;
 
        params=moldyn->pot_params;
        exchange=&(params->exchange);
@@ -414,17 +427,23 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
                        printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
                if(aj==&(moldyn->atom[0]))
                        printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+               printf("energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
+                                                   f_c,b,f_a,f_r);
+               printf("        %f %f %f\n",exchange->zeta_ij,.0,.0);
        }
 #endif
 
        /* virial */
-       virial_calc(ai,&force,&(exchange->dist_ij));
+       if(aj<ai)
+               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;
 
        /* energy contribution */
-       moldyn->energy+=0.5*f_c*(b*f_a+f_r);
+       energy=0.5*f_c*(b*f_a+f_r);
+       moldyn->energy+=energy;
+       ai->e+=energy;
 
        /* reset k counter for second k loop */
        exchange->kcount=0;
@@ -544,7 +563,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
        /* virial */
        //v3_scale(&force,&force,-1.0);
-       virial_calc(ai,&force,&dist_ij);
+       if(aj<ai)
+               virial_calc(ai,&force,&dist_ij);
 
        /* derivative wrt k */
        v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -565,7 +585,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
        /* virial */
        //v3_scale(&force,&force,-1.0);
-       virial_calc(ai,&force,&dist_ik);
+       if(aj<ai)
+               virial_calc(ai,&force,&dist_ik);
        
        /* increase k counter */
        exchange->kcount++;