#include <stdio.h>
#include <stdlib.h>
+#include <math.h>
#include "math/math.h"
#include "init/init.h"
+#include "random/random.h"
int create_lattice(unsigned char type,int element,double mass,double lc,
ret=diamond_init(a,b,c,lc,*atom,&origin);
break;
default:
- ret=-1;
printf("unknown lattice type (%02x)\n",type);
+ return -1;
}
/* debug */
printf("ok, there is something wrong ...\n");
printf("calculated -> %d atoms\n",count);
printf("created -> %d atoms\n",ret);
+ return -1;
}
while(count) {
return ret;
}
+int destroy_lattice(t_atom *atom) {
+
+ if(atom) free(atom);
+
+ return 0;
+}
+
+int thermal_init(t_atom *atom,t_random *random,int count,double t) {
+
+ /*
+ * - gaussian distribution of velocities
+ * - zero total momentum
+ * - velocity scaling (E = 3/2 N k T), E: kinetic energy
+ */
+
+ int i;
+ double v,sigma;
+ t_3dvec p_total,delta;
+
+ /* gaussian distribution of velocities */
+ v3_zero(&p_total);
+ for(i=0;i<count;i++) {
+ sigma=sqrt(2.0*K_BOLTZMANN*t/atom[count].mass);
+ /* x direction */
+ v=sigma*rand_get_gauss(random);
+ atom[count].v.x=v;
+ p_total.x+=atom[count].mass*v;
+ /* y direction */
+ v=sigma*rand_get_gauss(random);
+ atom[count].v.y=v;
+ p_total.x+=atom[count].mass*v;
+ /* z direction */
+ v=sigma*rand_get_gauss(random);
+ atom[count].v.z=v;
+ p_total.x+=atom[count].mass*v;
+ }
+
+ /* zero total momentum */
+ for(i=0;i<count;i++) {
+ v3_scale(&delta,&p_total,1.0/atom[count].mass);
+ v3_sub(&(atom[count].v),&(atom[count].v),&delta);
+ }
+
+ /* velocity scaling */
+ scale_velocity(atom,count,t);
+
+ return 0;
+}
+
+int scale_velocity(t_atom *atom,int count,double t) {
+
+ int i;
+ double e,c;
+
+ /*
+ * - velocity scaling (E = 3/2 N k T), E: kinetic energy
+ */
+ e=0.0;
+ for(i=0;i<count;i++)
+ e+=0.5*atom[count].mass*v3_absolute_square(&(atom[count].v));
+ c=sqrt((2.0*e)/(3.0*count*K_BOLTZMANN*t));
+ for(i=0;i<count;i++)
+ v3_scale(&(atom[count].v),&(atom[count].v),(1.0/c));
+
+ return 0;
+}
+
+double get_e_kin(t_atom *atom,int count) {
+
+ int i;
+ double e;
+
+ e=0.0;
+
+ for(i=0;i<count;i++)
+ e+=0.5*atom[count].mass*v3_absolute_square(&(atom[count].v));
+
+ return e;
+}
+