little more tersoff ...

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index dc2dd8e..1b52a56 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -998,6 +998,14 @@ int tersoff(t_moldyn *moldyn) {
                        v3_sub(&dist_ij,btom,&(atom[i]));
                        d_ij=v3_norm(&dist_ij);
                        if(d_ij<=S) {
+
+                               S=;
+                               R=;
+                               A=;
+                               lambda=;
+                               B=;
+                               mu=;
+
                                if(d_ij<=R) {
                                        f_c=1.0;
                                        df_c=0.0;
@@ -1007,6 +1015,8 @@ int tersoff(t_moldyn *moldyn) {
                                        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);
+                                       f_a=-B*exp(-mu*d_ij);
                                }
                        }
                        else