began rewrite ...

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index dc2dd8e..f92ce55 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -481,7 +481,7 @@ int link_cell_update(t_moldyn *moldyn) {
        for(i=0;i<lc->cells;i++)
                list_destroy(&(moldyn->lc.subcell[i]));
        
-       for(count=0;count<moldyn->count;count++) {
+       for(count=0;count<moedyn->count;count++) {
                i=(atom[count].r.x+(moldyn->dim.x/2))/lc->x;
                j=(atom[count].r.y+(moldyn->dim.y/2))/lc->y;
                k=(atom[count].r.z+(moldyn->dim.z/2))/lc->z;
@@ -995,18 +995,41 @@ int tersoff(t_moldyn *moldyn) {
 
                        /* 2 body stuff */
 
+                       /* we need: f_c, df_c, f_r, df_r */
+
                        v3_sub(&dist_ij,btom,&(atom[i]));
                        d_ij=v3_norm(&dist_ij);
                        if(d_ij<=S) {
+
+                               /* determine the tersoff parameters */
+                               if(atom[i].element!=btom->element) {
+                               S=sqrt(TERSOFF_S[e1]*TERSOFF_S[e2]);
+                               R=R_m;
+                               A=;
+                               lambda=;
+                               B=;
+                               mu=;
+                               chi=;
+                               beta=;
+                               betaN=;
+
                                if(d_ij<=R) {
-                                       f_c=1.0;
-                                       df_c=0.0;
+                                       df_r=-lambda*A*exp(-lambda*d_ij)/d_ij;
+                                       v3_scale(&force,&dist_ij,df_r);
+                                       v3_add(&(atom[i].f),&(atom[i].f),
+                                               &force);
                                }
                                else {
                                        s_r=S-R;
                                        arg1=PI*(d_ij-R)/s_r;
                                        f_c=0.5+0.5*cos(arg1);
                                        df_c=-0.5*sin(arg1)*(PI/(s_r*d_ij));
+                                       f_r=A*exp(-lambda*d_ij);
+                                       df_r=-lambda*f_r/d_ij;
+                                       scale=df_c*f_r+df_r*f_c;
+                                       v3_scale(&force,&dist_ij,scale);
+                                       v3_add(&(atom[i].f),&(atom[i].f),
+                                              &force);
                                }
                        }
                        else 
@@ -1022,6 +1045,10 @@ int tersoff(t_moldyn *moldyn) {
                        ck=link_cell_neighbour_index(moldyn,ki,kj,kk,
                                                     neighbourk);
 
+                       /* go for zeta - 3 body stuff! */
+                       zeta=0.0;
+                       d_ij2=d_ij*d_ij;
+
                        /* cell of btom */
                        thisk=&(neighbourk[0]);
                        list_reset(thisk);
@@ -1034,12 +1061,47 @@ int tersoff(t_moldyn *moldyn) {
                                
                                /* 3 body stuff (1) */
                                
-                               theta_ijk=;
-                               sin_theta=;
-                               cos_theta=;
-                               hi_cos=;
-                               hi_cos_square=;
+                               v3_sub(&dist_ik,ktom,&(atom[i]));
+                               d_ik=v3_norm(&dist_ik);
+                               if(d_ik<=Sik) {
+
+                               Rik=;
+                               Sik=;
+                               Aik=;
+                               lambda_ik=;
+                               Bik=;
+                               mu_ik=;
+                               omega_ik=;
+                               c_i=;
+                               d_i=;
+                               h_i=;
+                       
 
+                                       if(d_ik<=Rik) {
+                                               f_cik=1.0;
+                                               df_cik=0.0;
+                                       }
+                                       else {
+                                               sik_rik=Sik-Rik;
+                                               arg1ik=PI*(d_ik-Rik)/sik_rik;
+                                               f_cik=0.5+0.5*cos(arg1ik);
+                                               df_cik=-0.5*sin(arg1ik)* \
+                                                      (PI/(sik_rik*d_ik));
+                                               f_rik=Aik*exp(-lambda_ik*d_ik);
+                                               f_aik=-Bik*exp(-mu_ik*d_ik);
+                                       }
+                       
+                                       v3_sub(&distance_jk,ktom,btom);
+                                       cos_theta=(d_ij2+d_ik*d_ik-d_jk*d_jk)/\
+                                                 (2*d_ij*d_ik);
+                                       sin_theta=sqrt(1.0/\
+                                                 (cos_theta*cos_theta));
+                                       theta=arccos(cos_theta);
+
+                                       
+                               }
+                               else
+                                       continue;
 
                                /* end 3 body stuff (1) */