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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;
int a,b,c;
double t,e;
+ t_3dvec p;
int count;
char fb[32]="saves/fcc_test";
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;
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;
visual_init(&vis,fb);
a=LEN_X;
@@
-39,13
+45,13
@@
int main(int argc,char **argv) {
t=TEMPERATURE;
t=TEMPERATURE;
- printf("placing silicon atoms
\n
");
+ printf("placing silicon atoms
...
");
count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
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);
printf("setting thermal fluctuations\n");
thermal_init(si,&random,count,t);
-
/* visualize */
visual_atoms(&vis,0.0,si,count);
/* 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);
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);
/* close */
visual_tini(&vis);