started potentials

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index d7a659a..4eb2d04 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -22,6 +22,7 @@ int main(int argc,char **argv) {
 
        int a,b,c;
        double t,e;
+       t_3dvec p;
        int count;
 
        char fb[32]="saves/fcc_test";
@@ -31,6 +32,11 @@ int main(int argc,char **argv) {
        rand_init(&random,NULL,1);
        random.status|=RAND_STAT_VERBOSE;
 
+       /* testing random numbers */
+       //for(a=0;a<1000000;a++)
+       //      printf("%f %f\n",rand_get_gauss(&random),
+       //                       rand_get_gauss(&random));
+
        visual_init(&vis,fb);
 
        a=LEN_X;
@@ -39,13 +45,13 @@ int main(int argc,char **argv) {
 
        t=TEMPERATURE;
 
-       printf("placing silicon atoms\n");
+       printf("placing silicon atoms ... ");
        count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
+       printf("(%d) ok!\n",count);
 
        printf("setting thermal fluctuations\n");
        thermal_init(si,&random,count,t);
 
-
        /* visualize */
 
        visual_atoms(&vis,0.0,si,count);
@@ -56,6 +62,16 @@ int main(int argc,char **argv) {
        printf("kinetic energy: %f\n",e);
        printf("3/2 N k T = %f\n",1.5*count*K_BOLTZMANN*t);
 
+       /* check total momentum */
+       p=get_total_p(si,count);
+       printf("total momentum: %f\n",v3_norm(&p));
+
+       /*
+        * let's do the actual md algorithm now
+        *
+        * integration of newtons equations
+        */
+
        /* close */
 
        visual_tini(&vis);