fixed several stupid mistakes

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index c185d16..fba11d2 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -48,7 +48,7 @@ int main(int argc,char **argv) {
        lj.sigma12=lj.sigma6*lj.sigma6;
        lj.epsilon4=4.0*LJ_EPSILON_SI;
        ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-       ho.spring_constant=1.0;
+       ho.spring_constant=1;
        /* assignement */
        md.potential_force_function=lennard_jones;
        //md.potential_force_function=harmonic_oscillator;
@@ -95,9 +95,9 @@ int main(int argc,char **argv) {
        md.count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&(md.atom));
        printf("created silicon lattice (#atoms = %d)\n",md.count);
 #else
-       md.count=2;
-       md.atom=malloc(2*sizeof(t_atom));
-       md.atom[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
+       md.count=3;
+       md.atom=malloc(md.count*sizeof(t_atom));
+       md.atom[0].r.x=0.21*sqrt(3.0)*LC_SI/2.0;
        md.atom[0].r.y=0;
        md.atom[0].r.z=0;
        md.atom[0].element=SI;
@@ -107,6 +107,18 @@ int main(int argc,char **argv) {
        md.atom[1].r.z=0;
        md.atom[1].element=SI;
        md.atom[1].mass=M_SI;
+
+       md.atom[2].r.x=0.5*(a-1)*LC_SI;
+       md.atom[2].r.y=0.5*(b-1)*LC_SI;
+       md.atom[2].r.z=0;
+       md.atom[2].element=C;
+       md.atom[2].mass=M_C;
+
+       //md.atom[3].r.x=0.5*(a-1)*LC_SI;
+       //md.atom[3].r.y=0;
+       //md.atom[3].r.z=0;
+       //md.atom[3].element=SI;
+       //md.atom[3].mass=M_SI;
 #endif
 
        /* initial thermal fluctuations of particles */
@@ -116,6 +128,8 @@ int main(int argc,char **argv) {
        thermal_init(&md);
 #else
        for(a=0;a<md.count;a++) v3_zero(&(md.atom[0].v));
+       md.atom[2].v.x=-320;
+       md.atom[2].v.y=-320;
 #endif
 
        /* check kinetic energy */
@@ -132,9 +146,6 @@ int main(int argc,char **argv) {
        printf("estimated accurate time step: %.30f [s]\n",
               estimate_time_step(&md,3.0,md.t));
 
-       /* initialize linked list / cell method */
-       link_cell_init(&md);
-
        /*
         * let's do the actual md algorithm now
         *